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Compound Detail

CHEMBL264685

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O=C1CC(=O)c2[nH]c3c4[nH]c5c(c4c4cn(Br)cc4c3c2C1)CCC=C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264685
Phase Preclinical
Structure Type MOL
InChI Key NFAYQVIGCOLOHH-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
4.42
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.42
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 C20H14BrN3O2
MW 408.26
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.96

Activity Summary

IC50 3 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.12 6.36 76.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 76.0 nM 7.12 Inhibition of Cdk4/cyclin D1 18077363
Unchecked IC50 = 520.0 nM 6.28 Inhibition of Cdk2/ cyclin E 18077363
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of Cdk1/cyclin B 18077363

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Unchecked 6
18077363 10.1073/pnas.0708800104 Glycogen synthase kinase-3 beta 3
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 1
18077363 10.1073/pnas.0708800104 HCT-116 1
18077363 10.1073/pnas.0708800104 NCI-H460 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK2 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK1 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 25 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase-like 1 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 6 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 2 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type IV 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit delta 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1

Data from ChEMBL 36 via Core Engine