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Compound Detail

CHEMBL3716850

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CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716850
Phase Preclinical
Structure Type MOL
InChI Key ICVWYIZCPUIPOY-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
5.12
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F4N6O2S
MW 494.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.92

Activity Summary

IC50 11 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.08 8.08 8.3 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.26 7.26 55.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.03 7.03 93.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.42 6.42 377.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.35 6.35 444.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 5.7525 800.0 4
NCI-H460
CHEMBL396
 IC50 5.89 5.89 1300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 8.3 nM 8.08 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
CDK3/Cyclin E IC50 = 55.0 nM 7.26 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 93.0 nM 7.03 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 377.0 nM 6.42 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
Aurora kinase A IC50 = 444.0 nM 6.35 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NCI-H460 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
MDA-MB-231 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 4700.0 nM 5.33 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine