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Compound Detail

CHEMBL443513

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O=C(CCN1CCCC1)Nc1cccc(NC(=O)c2ccc(NC(=O)Nc3ccc(C(=O)Nc4cccc(NC(=O)CCN5CCCC5)c4)cc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443513
Phase Preclinical
Structure Type MOL
InChI Key PGDCSNHCYLJIIM-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 -0.98

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.5 5.5 3200.0 1
A549
CHEMBL392
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3200.0 nM 5.5 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 19053833
A549 IC50 = 4300.0 nM 5.37 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 19053833

Literature References

PubMed DOI Target Context # Activities
19053833 10.1021/jm801245v MCF7 6
19053833 10.1021/jm801245v Unchecked 4
19053833 10.1021/jm801245v A549 2
19053833 10.1021/jm801245v ADMET 1

Data from ChEMBL 36 via Core Engine