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Compound Detail

CHEMBL1881477

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COc1cc(NC(=O)c2cccc3c(-c4cnn(C)c4)coc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1881477
Phase Preclinical
Structure Type MOL
InChI Key LOHYONMRKZZAAH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.11
ALogP
7
HBA
1
HBD
87.8
PSA (Ų)
0.52
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 C22H21N3O5
MW 407.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.81 5.81 1560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1560.0 nM 5.81 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine