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Compound Detail

CHEMBL1314100

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C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1314100
Phase Preclinical
Structure Type MOL
InChI Key FHWZHNLEUUCFPV-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.72
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O3
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

EC50 2 meas. best 4.75
IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9089.0 1
Unchecked
CHEMBL612545
 EC50 4.75 4.75 17664.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9089.0 nM 5.04 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked EC50 = 17995.0 nM 4.75 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 17664.0 nM 4.75 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Data from ChEMBL 36 via Core Engine