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Compound Detail

CHEMBL329505

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O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329505
Phase Preclinical
Structure Type MOL
InChI Key MILILGJHFMDHIJ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
4.35
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11F3N2O
MW 316.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.52 7.52 30.0 2
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.4 6.4 399.9 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.22 6.22 599.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 29.99 nM 7.52 Inhibitory activity against glycogen synthase kinase-3 beta purified from insect... 14695817
Glycogen synthase kinase-3 beta IC50 = 30.0 nM 7.52 Inhibition of GSK3-beta expressed in insect Sf9 cells 19906467
Cyclin-dependent kinase 1 IC50 = 400.0 nM 6.4 In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-... 10425100
Cyclin-dependent kinase 1/cyclin B IC50 = 400.0 nM 6.4 Inhibition of Cyclin-dependent kinase 1-cyclin B from Starfish oocytes 10741555
Cyclin-dependent kinase 1/cyclin B IC50 = 399.94 nM 6.4 Inhibitory activity against cyclin dependent kinase 1-cyclinB extracted from M p... 14695817
Cyclin-dependent kinase 1/cyclin B IC50 = 400.0 nM 6.4 Inhibition of CDK1/cyclin B expressed in M phase starfish oocyte 19906467
Unchecked IC50 = 400.0 nM 6.4 Inhibition of CDK1/cyclin B isolated from Marthasterias glacialis oocytes using ... 28803677
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 599.79 nM 6.22 Inhibitory activity against cyclin-dependent kinase 5/p25 14695817

Literature References

PubMed DOI Target Context # Activities
10425100 10.1021/jm9900570 Cyclin-dependent kinase 1 1
10425100 10.1021/jm9900570 HCT-116 1
10425100 10.1021/jm9900570 Tumor Cell line 1
10741555 10.1016/s0960-894x(00)00048-2 Cyclin-dependent kinase 1/cyclin B 1
10741555 10.1016/s0960-894x(00)00048-2 HCT-116 1
10741555 10.1016/s0960-894x(00)00048-2 NON-PROTEIN TARGET 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 1/cyclin B 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 5/CDK5 activator 1 1
14695817 10.1021/jm0308904 Glycogen synthase kinase-3 beta 1
19906467 10.1016/j.ejmech.2009.10.018 Cyclin-dependent kinase 1/cyclin B 1
19906467 10.1016/j.ejmech.2009.10.018 Glycogen synthase kinase-3 beta 1
19906467 10.1016/j.ejmech.2009.10.018 Malate dehydrogenase, mitochondrial 1
28803677 10.1016/j.ejmech.2017.07.042 Unchecked 1

Data from ChEMBL 36 via Core Engine