CMap Candidate Details

Structure:
CMap ID: C01655
Pert ID: BRD-A68493689
Compound Name: simeprevir
Targets: CYP1A2; CYP3A4
MoA: HCV inhibitor
SMILES: COc1ccc2c(O[C@@H]3C[C@@H]4C(C3)C(=O)N(C)CCCCC=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
InchiKey: JTZZSQYMACOLNN-SNWGISBASA-N
Compound Aliases: --

Score ID Pert ID Cell Line Pert Dose Pert Time Raw Score (GSE126848) Normalized Score (GSE126848) fdr_q_nlog10 (GSE126848) Raw Score (GSE135251) Normalized Score (GSE135251) fdr_q_nlog10 (GSE135251)
96410 BRD-A68493689 PC3 10 uM 24 h 0.0 0.0 0.0 0.0 0.0 0.0
126622 BRD-A68493689 A375 3.33 uM 24 h 0.19 0.8 0.0 0.0 0.0 0.0
126647 BRD-A68493689 A549 10 uM 24 h 0.28 1.16 0.36 0.0 0.0 0.0
126667 BRD-A68493689 HA1E 10 uM 24 h 0.0 0.0 0.0 -0.31 -1.04 0.68
126687 BRD-A68493689 HEK293 10 uM 24 h 0.0 0.0 0.0 -0.28 -0.93 0.34
126709 BRD-A68493689 HELA 3.33 uM 24 h 0.0 0.0 0.0 0.0 0.0 0.0
126736 BRD-A68493689 HT29 10 uM 24 h 0.0 0.0 0.0 -0.45 -1.52 15.35
126763 BRD-A68493689 JURKAT 10 uM 24 h 0.0 0.0 0.0 -0.31 -1.04 0.66
126831 BRD-A68493689 MCF??7.00 10 uM 24 h 0.0 0.0 0.0 0.0 0.0 0.0
126874 BRD-A68493689 MDAMB231 1.11 uM 24 h 0.0 0.0 0.0 -0.27 -0.9 0.28
126935 BRD-A68493689 THP1 10 uM 24 h -0.21 -0.88 0.03 0.23 0.82 0.09
126984 BRD-A68493689 YAPC 3.33 uM 24 h 0.0 0.0 0.0 0.0 0.0 0.0
134850 BRD-A68493689 HUVEC 0.74 uM 24 h -0.29 -1.2 0.55 0.0 0.0 0.0
134918 BRD-A68493689 MCF10A 0.74 uM 24 h 0.0 0.0 0.0 0.0 0.0 0.0
The GSE89632 and GSE126848 datasets are hepatic gene expression profiles of nonalcoholic fatty liver disease (NAFLD).