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Compound Detail

CHEMBL452003

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O=C(CCN1CCCC1)Nc1cc(NC(=O)Nc2cc(NC(=O)CCN3CCCC3)cc(C(=O)Nc3ccccc3)c2)cc(C(=O)Nc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452003
Phase Preclinical
Structure Type MOL
InChI Key NFTOMVMNBSDGGK-UHFFFAOYSA-N
3
Targets
3
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 -1.00

Activity Summary

IC50 3 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.79 4.79 16200.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32400.0 1
A549
CHEMBL392
 IC50 4.38 4.38 41500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 16200.0 nM 4.79 Cytotoxicity against human WI38 cells after 96 hrs by SRB assay 19053833
MCF7 IC50 = 32400.0 nM 4.49 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 19053833
A549 IC50 = 41500.0 nM 4.38 Cytotoxicity against human A549 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