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Compound Detail

CHEMBL495560

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COc1ccc(C(O)c2ccc(N(C)C)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495560
Phase Preclinical
Structure Type MOL
InChI Key ZKJVGDMJDKFTFL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.00
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO2
MW 307.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.35

Activity Summary

EC50 3 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.85 6.85 140.0 1
SNU-398
CHEMBL614454
 EC50 6.77 6.77 170.0 1
HCT-116
CHEMBL394
 EC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 140.0 nM 6.85 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18849165
SNU-398 EC50 = 170.0 nM 6.77 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18849165
HCT-116 EC50 = 260.0 nM 6.58 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18849165

Literature References

PubMed DOI Target Context # Activities
18849165 10.1016/j.bmcl.2008.09.088 T47D 2
18849165 10.1016/j.bmcl.2008.09.088 HCT-116 2
18849165 10.1016/j.bmcl.2008.09.088 SNU-398 2

Data from ChEMBL 36 via Core Engine