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Compound Detail

CHEMBL3716137

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O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716137
Phase Preclinical
Structure Type MOL
InChI Key PXKQKKHBHPRTEG-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
3.24
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN5O2S
MW 387.85
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.99

Activity Summary

IC50 10 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.11 8.11 7.7 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.7 7.7 20.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.54 7.54 29.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.42 6.42 379.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 5.8375 600.0 4
NCI-H460
CHEMBL396
 IC50 5.77 5.77 1700.0 1
MDA-MB-231
CHEMBL400
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 7.7 nM 8.11 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 20.0 nM 7.7 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 29.0 nM 7.54 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 379.0 nM 6.42 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
NCI-H460 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
MDA-MB-231 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine