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Compound Detail

CHEMBL3717019

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CC(C)(Nc1ccc(Cl)c(C(=O)NOCc2ccccc2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717019
Phase Preclinical
Structure Type MOL
InChI Key OZZGCHZTKBHAMX-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

603.0
MW (Da)
6.54
ALogP
7
HBA
4
HBD
121.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22ClF3N6O3S
MW 603.03
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.74

Activity Summary

IC50 9 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.19 7.19 65.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.89 6.89 128.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.895 300.0 4
NCI-H460
CHEMBL396
 IC50 5.75 5.75 1800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 65.0 nM 7.19 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
CDK3/Cyclin E IC50 = 128.0 nM 6.89 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 300.0 nM 6.52 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antiproliferative activity against human KG1a cells assessed as inhibition of ce... -
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NCI-H460 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
MDA-MB-231 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4400.0 nM 5.36 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -

Data from ChEMBL 36 via Core Engine