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Compound Detail

CHEMBL1414873

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C=C(C)COc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1414873
Phase Preclinical
Structure Type MOL
InChI Key SLIGTSUZRAYWEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.85
ALogP
5
HBA
2
HBD
76.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O4
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.06 5.06 8720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8720.0 nM 5.06 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine