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Compound Detail

CHEMBL1672019

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COc1ccc(CC(Cc2ccc(OC)cc2)NC=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672019
Phase Preclinical
Structure Type MOL
InChI Key LHHCFDVVDNXFMJ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.60
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21NO3
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.03

Activity Summary

EC50 6 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 31622.78 nM 4.5 Cytotoxicity against human HEK293 cells assessed as decrease in cell viability a... 21227702

Literature References

PubMed DOI Target Context # Activities
21227702 10.1016/j.bmc.2010.11.054 Sodium-dependent serotonin transporter 3
21227702 10.1016/j.bmc.2010.11.054 SH-SY5Y 2
21227702 10.1016/j.bmc.2010.11.054 HEK293 2
21227702 10.1016/j.bmc.2010.11.054 DG-75 2
21227702 10.1016/j.bmc.2010.11.054 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine