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Compound Detail

CHEMBL3715796

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O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2cccc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715796
Phase Preclinical
Structure Type MOL
InChI Key PGETVCQNSNDKAY-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.46
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.44
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 C18H15N5O2S
MW 365.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.62

Activity Summary

IC50 9 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.25 7.25 56.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.2 7.2 63.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.78 6.78 168.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.71 6.71 197.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.54 1100.0 3
MDA-MB-231
CHEMBL400
 IC50 5.51 5.51 3100.0 1
NCI-H460
CHEMBL396
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 56.0 nM 7.25 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 63.0 nM 7.2 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Aurora kinase A IC50 = 168.0 nM 6.78 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 197.0 nM 6.71 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
MDA-MB-231 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NCI-H460 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine