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Compound Detail

CHEMBL239884

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COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239884
Phase Preclinical
Structure Type MOL
InChI Key ZEQXMLXLZVVSEQ-RMKNXTFCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
5.06
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClNO3
MW 399.92
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.20

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.6 5.6 2500.0 1
HCT-116
CHEMBL394
 IC50 5.54 5.54 2900.0 1
ADMET
CHEMBL612558
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HCT116 cells 17804245
ADMET IC50 = 3600.0 nM 5.44 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Staphylococcus aureus 1
18031869 10.1016/j.ejmech.2007.10.007 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Escherichia coli 1

Data from ChEMBL 36 via Core Engine