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Compound Detail

CHEMBL5435190

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CCN(CC)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)n3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435190
Phase Preclinical
Structure Type MOL
InChI Key MTNXZMUXUOLJEL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

654.8
MW (Da)
7.99
ALogP
7
HBA
3
HBD
104.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H42N6O3
MW 654.82
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 5.72 5.72 1890.0 1
MCF-10A
CHEMBL614321
 IC50 5.54 5.54 2890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 1890.0 nM 5.72 Antiproliferative activity against human T47D cells assessed as inhibition of ce... 37983615
MCF-10A IC50 = 2890.0 nM 5.54 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