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Compound Detail

CHEMBL118518

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NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118518
Phase Preclinical
Structure Type MOL
InChI Key ONVYPVVYNXLFQK-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

304.8
MW (Da)
3.84
ALogP
4
HBA
1
HBD
65.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClN2O2S
MW 304.76
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 8.22
EC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E-selectin
CHEMBL3890
 IC50 8.22 8.22 6.0 1
CDK8/Cyclin C
CHEMBL3038474
 IC50 8.21 8.21 6.2 1
Intercellular adhesion molecule 1
CHEMBL3070
 IC50 8.05 8.05 9.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.66 5.66 2200.0 1
Vascular cell adhesion protein 1
CHEMBL3735
 IC50 5.41 5.41 3900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.06 5.06 8800.0 1
ADMET
CHEMBL612558
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E-selectin IC50 = 6.0 nM 8.22 Inhibition of selectin E in human endothelial cells 11585452
CDK8/Cyclin C IC50 = 6.2 nM 8.21 Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed i... 26985305
Intercellular adhesion molecule 1 IC50 = 9.0 nM 8.05 Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... 11585452
CDK9/cyclin T1 IC50 = 2200.0 nM 5.66 Inhibition of full length human recombinant His-tagged CDK9/Cyclin T expressed i... 26985305
Vascular cell adhesion protein 1 IC50 = 3900.0 nM 5.41 Inhibition of VCAM-1 in human endothelial cells 11585452
NON-PROTEIN TARGET EC50 = 8800.0 nM 5.06 Antiproliferative activity against human HCT116 cells after 72 hrs by Celltiter-... 26985305
ADMET IC50 = 55000.0 nM 4.26 Toxicity in HUVEC cell lysates. 11585452

Literature References

PubMed DOI Target Context # Activities
26985305 10.1021/acsmedchemlett.5b00278 Molecular identity unknown 3
26985305 10.1021/acsmedchemlett.5b00278 CDK8/Cyclin C 2
26985305 10.1021/acsmedchemlett.5b00278 CDK9/cyclin T1 2
26985305 10.1021/acsmedchemlett.5b00278 Unchecked 2
26985305 10.1021/acsmedchemlett.5b00278 NON-PROTEIN TARGET 2
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek4 1
11585452 10.1021/jm0101702 E-selectin 1
26985305 10.1021/acsmedchemlett.5b00278 Dual specificity protein kinase TTK 1
26985305 10.1021/acsmedchemlett.5b00278 TAK1/TAB1 1
26985305 10.1021/acsmedchemlett.5b00278 Tyrosine-protein kinase Lck 1
26985305 10.1021/acsmedchemlett.5b00278 Glycogen synthase kinase-3 beta 1
26985305 10.1021/acsmedchemlett.5b00278 Glycogen synthase kinase-3 alpha 1
26985305 10.1021/acsmedchemlett.5b00278 Tyrosine-protein kinase Fgr 1
26985305 10.1021/acsmedchemlett.5b00278 Myotonin-protein kinase 1
26985305 10.1021/acsmedchemlett.5b00278 Casein kinase I isoform gamma-2 1
26985305 10.1021/acsmedchemlett.5b00278 No relevant target 1
11585452 10.1021/jm0101702 ADMET 1
11585452 10.1021/jm0101702 Vascular cell adhesion protein 1 1
11585452 10.1021/jm0101702 Intercellular adhesion molecule 1 1

Data from ChEMBL 36 via Core Engine