Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3805194

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3805194
Phase Preclinical
Structure Type MOL
InChI Key ZMWFSXAKXCNWGH-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

319.8
MW (Da)
3.42
ALogP
5
HBA
2
HBD
91.2
PSA (Ų)
0.77
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 C14H10ClN3O2S
MW 319.77
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.01

Activity Summary

EC50 2 meas. best 5.27
IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 8.82 8.82 1.5 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.96 5.96 1100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.27 5.22 5400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 1.5 nM 8.82 Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed i... 26985305
CDK9/cyclin T1 IC50 = 1100.0 nM 5.96 Inhibition of full length human recombinant His-tagged CDK9/Cyclin T expressed i... 26985305
NON-PROTEIN TARGET EC50 = 5400.0 nM 5.27 Antiproliferative activity against human HCT116 cells after 72 hrs by Celltiter-... 26985305
NON-PROTEIN TARGET EC50 = 6700.0 nM 5.17 Antiproliferative activity against human HCT116 cells after 72 hrs by Celltiter-... 26985305

Literature References

PubMed DOI Target Context # Activities
26985305 10.1021/acsmedchemlett.5b00278 NON-PROTEIN TARGET 4
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 No relevant target 1
26985305 10.1021/acsmedchemlett.5b00278 Cyclin-dependent kinase 8 1
26985305 10.1021/acsmedchemlett.5b00278 Casein kinase I isoform gamma-2 1
26985305 10.1021/acsmedchemlett.5b00278 Myotonin-protein kinase 1
26985305 10.1021/acsmedchemlett.5b00278 Tyrosine-protein kinase Fgr 1
26985305 10.1021/acsmedchemlett.5b00278 Glycogen synthase kinase-3 alpha 1
26985305 10.1021/acsmedchemlett.5b00278 Glycogen synthase kinase-3 beta 1
26985305 10.1021/acsmedchemlett.5b00278 Tyrosine-protein kinase Lck 1
26985305 10.1021/acsmedchemlett.5b00278 TAK1/TAB1 1
26985305 10.1021/acsmedchemlett.5b00278 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine