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Compound Detail

CHEMBL2326732

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CC(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2OC2CCNCC2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326732
Phase Preclinical
Structure Type MOL
InChI Key QGOYRGYTEHBVKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
4.33
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21Cl2N3O3
MW 422.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.23 5.23 5870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 5870.0 nM 5.23 Cytotoxicity against human ER negative MDA-MB-231 cells after 72 hrs by MTS assa... 23459613

Literature References

PubMed DOI Target Context # Activities
23459613 10.1021/ml3003082 PANC-1 1
23459613 10.1021/ml3003082 ASPC1 1
23459613 10.1021/ml3003082 MDA-MB-231 1
23459613 10.1021/ml3003082 MCF7 1

Data from ChEMBL 36 via Core Engine