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Compound Detail

CHEMBL3716347

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CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716347
Phase Preclinical
Structure Type MOL
InChI Key JCAKIRPULCVXNW-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.32
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5O2S
MW 353.41
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.05

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.52 7.52 30.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.33 7.33 47.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.33 7.33 47.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.82 6.82 150.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.8625 500.0 4
NCI-H460
CHEMBL396
 IC50 5.85 5.85 1400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 30.0 nM 7.52 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
Aurora kinase A IC50 = 47.0 nM 7.33 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
CDK3/Cyclin E IC50 = 47.0 nM 7.33 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 150.0 nM 6.82 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
NCI-H460 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
MDA-MB-231 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine