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Compound Detail

CHEMBL4637112

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COc1ccccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637112
Phase Preclinical
Structure Type MOL
InChI Key RRLQCJAXXYKHSZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
3.64
ALogP
8
HBA
2
HBD
78.4
PSA (Ų)
0.58
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 C22H26ClN7O
MW 439.95
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.58

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