HMS LINCS Project

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XMD8-85 - Small Molecule (ID:10093-101)

HMS LINCS ID:	10093-101
Name:	XMD8-85
Alternative Names:
LINCS ID:	LSM-1093
PubChem CID:	46844147
ChEBI ID:
ChEMBL ID:
Molecular Mass:	459.24
InChi:	InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChi Key:	DDTPGANIPBKTNU-UHFFFAOYSA-N
SMILES:	CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC
Relevant Citations:
Comments:
Date Publicly Available:
Most Recent Update:	2016-04-04

Target Affinity:

(see Study 20000)

Target Affinity Spectrum Value	HUGO Gene Name
1 (Kd <100 nM)	DCLK1, DCLK2, TNK1
2 (equivalent to 100 nM ≤ Kd < 1µM)	GAK, MAPK7, MKNK2, TNK2
10 (confirmed non-binding)	(Click to show)AAK1, ABL1, ABL2, ACVR1, ACVR1B, ACVR2A, ACVR2B, ACVRL1, AGK, AKT1, AKT2, AKT3, ANKK1, ATR, AURKA, AURKB, AURKC, AXL, BLK, BMP2K, BMPR1A, BMPR1B, BMPR2, BMX, BRAF, BRSK1, BRSK2, BTK, BUB1B-PAK6, CAMK1, CAMK1D, CAMK1G, CAMK2B, CAMK4, CAMKK1, CASK, CDC42BPA, CDC42BPB, CDC42BPG, CDK11A, CDK11B, CDK14, CDK15, CDK16, CDK17, CDK18, CDK19, CDK2, CDK3, CDK5, CDK7, CDK8, CDK9, CDKL2, CDKL3, CDKL5, CHEK1, CHUK, CIT, CLK1, CLK2, CLK3, CLK4, COQ8A, COQ8B, CSK, CSNK1A1, CSNK1A1L, CSNK1D, CSNK1E, CSNK1G1, CSNK1G2, CSNK1G3, CSNK2A1, CSNK2A2, DAPK1, DAPK2, DAPK3, DDR1, DDR2, DGKA, DMPK, DYRK1A, DYRK1B, DYRK2, EEF2K, EGFR, EIF2AK2, EIF2AK4, EPHA1, EPHA2, EPHA3, EPHA4, EPHA5, EPHA6, EPHA7, EPHA8, EPHB1, EPHB2, EPHB3, EPHB4, ERBB2, ERBB3, ERBB4, ERN1, FES, FGFR1, FGFR2, FGFR3, FGR, FLT1, FLT3, FLT4, FPGT-TNNI3K, FYN, GRK1, GRK4, GRK7, GSK3A, GSK3B, HCK, HIPK1, HIPK2, HIPK3, HIPK4, HUNK, ICK, IGF1R, IKBKB, IKBKE, ILK, INSR, INSRR, IRAK1, IRAK3, IRAK4, ITK, JAK1, JAK2, JAK3, KDR, KIT, KSR1, LATS1, LATS2, LCK, LIMK1, LIMK2, LTK, LYN, MAK, MAP2K1, MAP2K2, MAP2K3, MAP2K4, MAP2K6, MAP3K1, MAP3K10, MAP3K11, MAP3K12, MAP3K13, MAP3K15, MAP3K19, MAP3K20, MAP3K3, MAP3K4, MAP3K5, MAP3K6, MAP3K7, MAP3K9, MAP4K1, MAP4K2, MAP4K3, MAP4K4, MAP4K5, MAPK1, MAPK10, MAPK11, MAPK12, MAPK13, MAPK14, MAPK15, MAPK3, MAPK4, MAPK6, MAPK8, MAPK9, MAPKAPK2, MAPKAPK5, MARK1, MARK2, MARK3, MARK4, MAST1, MAST2, MAST3, MATK, MELK, MERTK, MET, MINK1, MKNK1, MST1R, MUSK, MYLK2, MYLK3, MYLK4, MYO3A, MYO3B, NEK1, NEK2, NEK5, NEK6, NEK7, NEK9, NIM1K, NLK, NPR2, NTRK1, NTRK2, NTRK3, OXSR1, PAK1, PAK2, PAK3, PAK4, PAK5, PAK6, PAN3, PDGFRA, PDGFRB, PDPK1, PHKG1, PI4KA, PI4KB, PIK3C2B, PIK3C2G, PIK3CA, PIK3CB, PIM1, PIM2, PIM3, PIP4K2B, PIP5K1A, PKMYT1, PKN1, PKN2, PLK1, PLK2, PLK3, PRKAA1, PRKAA2, PRKACA, PRKACB, PRKCD, PRKCE, PRKCH, PRKCQ, PRKD2, PRKG1, PRKG2, PRKX, PRPF4B, PTK2B, RAF1, RET, RIOK1, RIOK2, RIOK3, RIPK1, RIPK2, RIPK3, ROCK1, ROCK2, RPS6KA1, RPS6KA3, RPS6KA4, RPS6KA5, RPS6KB1, SIK1, SIK1B, SIK2, SIK3, SLK, SMG1, SNRK, SRC, SRMS, SRPK1, SRPK2, SRPK3, STK10, STK11, STK16, STK17A, STK17B, STK24, STK25, STK26, STK3, STK32B, STK32C, STK35, STK36, STK38, STK38L, STK4, SYK, TAOK3, TBK1, TEC, TEK, TESK1, TGFBR1, TGFBR2, TIE1, TLK1, TLK2, TNIK, TNNI3K, TP53RK, TPTEP2-CSNK1E, TSSK1B, TXK, TYK2, TYRO3, ULK1, ULK3, WEE1, WEE2, WNK4, YES1, ZAP70

Batch Information for HMSL10093-101-1:

HMS LINCS Batch ID:	10093-101-1
Provider:	Nathanael Gray (DFCI)
Provider Batch ID:	XMD8-85-1
Salt:	101
Molecular Formula:	C25H29N7O2
Molecular Weight:	459.54
Purity:
Purification Method:
Chemical Synthesis Reference:
Comments:
Date Publicly Available:	2011-07-15
Most Recent Update:	2016-04-04

HMS QC Testing Events for HMSL10093-101-1:

Date	HMS QC Outcome	Comment	Files
03/13/2015	PASS		HMSL10093-101-1_LCMS.pdf
06/06/2011	PASS		None

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