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Compound Detail

CHEMBL1382277

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C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1382277
Phase Preclinical
Structure Type MOL
InChI Key HUSXCUQXZQVPSX-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.41
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.65
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 C20H20N2O3
MW 336.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

EC50 2 meas. best 4.95
IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10569.0 1
Unchecked
CHEMBL612545
 EC50 4.95 4.905 11300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10569.0 nM 4.98 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked EC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 13700.0 nM 4.86 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -

Data from ChEMBL 36 via Core Engine