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Compound Detail

CHEMBL3716786

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

Basic Information

ChEMBL ID CHEMBL3716786
Phase Preclinical
Structure Type MOL
InChI Key UQHPGIWKYQJUIE-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

554.0
MW (Da)
3.89
ALogP
7
HBA
5
HBD
154.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClF3N7O3S
MW 553.95
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.96

Activity Summary

IC50 11 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK3/Cyclin E
CHEMBL3038471
 IC50 9.22 9.22 0.6 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 8.74 8.74 1.8 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.62 8.62 2.4 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.0 8.0 9.9 1
Aurora kinase A
CHEMBL4722
 IC50 7.15 7.15 71.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.9775 300.0 4
NCI-H460
CHEMBL396
 IC50 5.92 5.92 1200.0 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
CDK3/Cyclin E IC50 = 0.6 nM 9.22 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1.8 nM 8.74 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2.4 nM 8.62 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
Beta-adrenergic receptor kinase 1 IC50 = 9.9 nM 8.0 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Aurora kinase A IC50 = 71.0 nM 7.15 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NCI-H460 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
MDA-MB-231 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -

Data from ChEMBL 36 via Core Engine