Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5425223

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc(-c2ccnc(Nc3ccc4[nH]c(C(=O)NCCCN(C)C)cc4c3)n2)c(C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425223
Phase Preclinical
Structure Type MOL
InChI Key HKGQNFMTTDMLOK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.12
ALogP
7
HBA
3
HBD
98.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7OS
MW 449.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 IC50 4.8 4.8 15900.0 1
T47D
CHEMBL614361
 IC50 4.8 4.8 15960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 15960.0 nM 4.8 Antiproliferative activity against human T47D cells assessed as inhibition of ce... 37983615
MCF-10A IC50 = 15900.0 nM 4.8 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

Data from ChEMBL 36 via Core Engine