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Compound Detail

CHEMBL3190770

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COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3190770
Phase Preclinical
Structure Type MOL
InChI Key FHMBUCAZNBSCNG-LQKURTRISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
5.17
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O4
MW 455.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.12

Activity Summary

EC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.86 4.86 13743.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 13743.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -

Data from ChEMBL 36 via Core Engine