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Compound Detail

CHEMBL4646636

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CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4)n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646636
Phase Preclinical
Structure Type MOL
InChI Key VBACZDJYOLHJGZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
3.68
ALogP
7
HBA
2
HBD
69.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN7
MW 423.95
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.51

Literature References

PubMed DOI Target Context # Activities
32129996 10.1021/acs.jmedchem.9b02121 CDK6/cyclin D3 1
32129996 10.1021/acs.jmedchem.9b02121 CDK9/Cyclin K 1
32129996 10.1021/acs.jmedchem.9b02121 CDK2/Cyclin A2 1
32129996 10.1021/acs.jmedchem.9b02121 MDA-MB-231 1
32129996 10.1021/acs.jmedchem.9b02121 Jurkat 1
32129996 10.1021/acs.jmedchem.9b02121 MCF7 1
32129996 10.1021/acs.jmedchem.9b02121 L02 1

Data from ChEMBL 36 via Core Engine