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Compound Detail

CHEMBL445182

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O=C(CCCN1CCCC1)Nc1cccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4cccc(NC(=O)CCCN5CCCC5)c4)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445182
Phase Preclinical
Structure Type MOL
InChI Key ITAYUIUVYDTSTD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

758.9
MW (Da)
7.46
ALogP
7
HBA
6
HBD
164.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H50N8O5
MW 758.92
Aromatic Rings 4
Heavy Atoms 56
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.58 4.58 26400.0 1
MCF7
CHEMBL387
 IC50 4.3 4.3 49600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 26400.0 nM 4.58 Cytotoxicity against human WI38 cells after 96 hrs by SRB assay 19053833
MCF7 IC50 = 49600.0 nM 4.3 Cytotoxicity against human MCF7 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