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Compound Detail

CHEMBL5410579

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Cc1nc(-c2ccnc(Nc3ccc4[nH]c(C(=O)NCCN5CCOCC5)cc4c3)n2)c(C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410579
Phase Preclinical
Structure Type MOL
InChI Key SYXBJSCDCWKUOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.50
ALogP
8
HBA
3
HBD
108.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O2S
MW 477.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 IC50 4.81 4.81 15410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A IC50 = 15410.0 nM 4.81 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