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Compound Detail

CHEMBL3698693

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C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3698693
Phase Preclinical
Structure Type MOL
InChI Key CUXUPHRVKKHTFX-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.03
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.51
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 C24H28N8
MW 428.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 2.0 nM 8.7 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -

Data from ChEMBL 36 via Core Engine