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Compound Detail

CHEMBL118074

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

Basic Information

ChEMBL ID CHEMBL118074
Phase Preclinical
Structure Type MOL
InChI Key CMEFLKIFRPLMJK-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

318.8
MW (Da)
4.10
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.79
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 C15H11ClN2O2S
MW 318.79
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E-selectin
CHEMBL3890
 IC50 8.1 7.8 8.0 3
CDK8/Cyclin C
CHEMBL3038474
 IC50 8.09 8.09 8.2 1
Intercellular adhesion molecule 1
CHEMBL3070
 IC50 8.0 7.8525 10.0 4
Vascular cell adhesion protein 1
CHEMBL3735
 IC50 7.16 6.93 70.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E-selectin IC50 = 8.0 nM 8.1 Inhibition of selectin E in human endothelial cells 11585452
CDK8/Cyclin C IC50 = 8.2 nM 8.09 Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed i... 26985305
Intercellular adhesion molecule 1 IC50 = 10.0 nM 8.0 In vitro inhibitory potency compared to IL1-beta induced Intercellular adhesion ... 11585452
Intercellular adhesion molecule 1 IC50 = 15.0 nM 7.82 In vitro inhibitory potency compared to TNF-alpha induced Intercellular adhesion... 11585452
Intercellular adhesion molecule 1 IC50 = 15.0 nM 7.82 In vitro inhibitory potency compared to PMA induced Intercellular adhesion molec... 11585452
Intercellular adhesion molecule 1 IC50 = 17.0 nM 7.77 Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... 11585452
E-selectin IC50 = 20.0 nM 7.7 In vitro inhibitory potency compared to TNF-alpha induced Selectin E expression ... 11585452
E-selectin IC50 = 25.0 nM 7.6 In vitro inhibitory potency compared to IL1-beta induced Selectin E in human end... 11585452
Vascular cell adhesion protein 1 IC50 = 70.0 nM 7.16 In vitro inhibitory potency compared to IL1-beta induced VCAM-1 expression in hu... 11585452
Vascular cell adhesion protein 1 IC50 = 200.0 nM 6.7 In vitro inhibitory potency compared to PMA induced VCAM-1 expression in human e... 11585452

Literature References

PubMed DOI Target Context # Activities
11585452 10.1021/jm0101702 E-selectin 4
11585452 10.1021/jm0101702 Intercellular adhesion molecule 1 4
11585452 10.1021/jm0101702 Vascular cell adhesion protein 1 4
26985305 10.1021/acsmedchemlett.5b00278 Molecular identity unknown 3
26985305 10.1021/acsmedchemlett.5b00278 CDK8/Cyclin C 1

Data from ChEMBL 36 via Core Engine