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Compound Detail

CHEMBL5438016

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Cc1nc(-c2ccnc(Nc3ccc4[nH]c(C(=O)NCCN(C)C)cc4c3)n2)c(C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438016
Phase Preclinical
Structure Type MOL
InChI Key BGTJZXJKAVNQER-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.73
ALogP
7
HBA
3
HBD
98.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7OS
MW 435.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 5.44 5.44 3650.0 1
MCF-10A
CHEMBL614321
 IC50 4.82 4.82 14990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 3650.0 nM 5.44 Antiproliferative activity against human T47D cells assessed as inhibition of ce... 37983615
MCF-10A IC50 = 14990.0 nM 4.82 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... 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
37983615 10.1021/acs.jmedchem.3c01336 Nuclear receptor subfamily 4immunitygroup A member 1 1

Data from ChEMBL 36 via Core Engine