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Compound Detail

CHEMBL5429251

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CN(C)CCNC(=O)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429251
Phase Preclinical
Structure Type MOL
InChI Key CPPOFTRXGLYERS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.05
ALogP
6
HBA
3
HBD
98.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.51 5.51 3120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 3120.0 nM 5.51 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 37983615

Literature References

PubMed DOI Target Context # Activities
37983615 10.1021/acs.jmedchem.3c01336 T47D 1
37983615 10.1021/acs.jmedchem.3c01336 MDA-MB-231 1
37983615 10.1021/acs.jmedchem.3c01336 MCF-10A 1

Data from ChEMBL 36 via Core Engine