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Compound Detail

CHEMBL499654

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O=C(CCN1CCCC1)Nc1cccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4cccc(NC(=O)CCN5CCCC5)c4)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499654
Phase Preclinical
Structure Type MOL
InChI Key GHUUZWVVEIAJDG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

730.9
MW (Da)
6.68
ALogP
7
HBA
6
HBD
164.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H46N8O5
MW 730.87
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.84 4.84 14400.0 1
ADMET
CHEMBL612558
 IC50 4.71 4.71 19500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 14400.0 nM 4.84 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 19053833
ADMET IC50 = 19500.0 nM 4.71 Cytotoxicity against human WI38 cells after 96 hrs by SRB assay 19053833

Literature References

PubMed DOI Target Context # Activities
19053833 10.1021/jm801245v Unchecked 5
19053833 10.1021/jm801245v MCF7 2
19053833 10.1021/jm801245v A549 2
19053833 10.1021/jm801245v ADMET 1

Data from ChEMBL 36 via Core Engine