Tofacitinib - Small Molecule (ID:10226-101)

HMS LINCS ID: 10226-101
Name: Tofacitinib
Alternative Names: Tasocitinib; CP-690550; Xeljanz
LINCS ID: LSM-1227
PubChem CID: 9926791
ChEBI ID:
ChEMBL ID:
Molecular Mass: 312.17
InChi: InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChi Key: UJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
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)
DCLK3, JAK1, JAK2, JAK3, TYK2
2
(equivalent to 100 nM ≤ Kd < 1µM)
LCK, LRRK2, NUAK2, PKN1, ROCK1, ROCK2, RPS6KA2, RPS6KA6, TNK1
3
(equivalent to 1µM ≤ Kd < 10 µM)
ABL1, BMP2K, CAMK1, CAMK1D, CAMK2A, CAMK2D, DCLK1, DMPK, FYN, GRK7, Jak2, MAP4K2, MKNK2, PKN2, pknB, PRKCD, RET, RPS6KA1, ULK3
10
(confirmed non-binding)
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Datasets:

HMS Dataset ID Dataset Title HMS Dataset Type
20000
Target Affinity Spectrum (TAS) vectors for compounds in the HMS LINCS small molecule library.
Analysis
20233
Synovial Fibroblast 1: Secretion response of primary human synovial fibroblast samples from one healthy and one rheumatoid arthritis donor to a panel of 10 stimuli and 10 small molecule inhibitors
 Bead-based immunoassay
20234
Synovial Fibroblast 3.1: Secretion response of seven primary human synovial fibroblast samples from healthy and rheumatoid arthritis donors to a panel of 3 stimuli and 5 small molecule inhibitors (replicate 1 of 2)
 Bead-based immunoassay
20235
Synovial Fibroblast 3.2: Secretion response of seven primary human synovial fibroblast samples from healthy and rheumatoid arthritis-diagnosed donors to a panel of 3 stimuli and 5 small molecule inhibitors (replicate 2 of 2)
 Bead-based immunoassay

Batch Information:

HMS LINCS Batch ID Provider Provider Batch ID
10226-101-2 Selleck Chemicals