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Compound Detail

CHEMBL3716892

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CC(C)(Nc1ccc(Cl)c(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716892
Phase Preclinical
Structure Type MOL
InChI Key FHDYRKMYVDZJBI-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

547.0
MW (Da)
5.05
ALogP
7
HBA
4
HBD
128.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClF3N6O3S2
MW 546.98
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.03

Activity Summary

IC50 9 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.36 7.36 44.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.36 7.36 44.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 5.99 200.0 3
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.69 6.69 205.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.61 6.61 247.0 1
NCI-H460
CHEMBL396
 IC50 5.5 5.5 3200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 44.0 nM 7.36 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 44.0 nM 7.36 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antiproliferative activity against human KG1a cells assessed as inhibition of ce... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 205.0 nM 6.69 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
Aurora kinase A IC50 = 247.0 nM 6.61 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NCI-H460 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 3400.0 nM 5.47 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
MDA-MB-231 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -

Data from ChEMBL 36 via Core Engine