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Compound Detail

CHEMBL239660

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COc1cc(OC)c(N2CCN(c3ccccc3)CC2)cc1C(=O)/C=C/c1ccc(N2CCN(C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239660
Phase Preclinical
Structure Type MOL
InChI Key PXSHSPALWXKRJW-SDNWHVSQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
4.68
ALogP
7
HBA
0
HBD
48.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N4O3
MW 526.68
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.06 5.06 8800.0 1
HCT-116
CHEMBL394
 IC50 5.0 5.0 10000.0 1
ADMET
CHEMBL612558
 IC50 4.69 4.69 20400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 8800.0 nM 5.06 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HCT116 cells 17804245
ADMET IC50 = 20400.0 nM 4.69 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

Data from ChEMBL 36 via Core Engine