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Compound Detail

CHEMBL1440301

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COC(=O)c1cc2ccccn2c2c(C(=O)OC)c(C(=O)OC)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1440301
Phase Preclinical
Structure Type MOL
InChI Key GIVWUQKQYOKUKW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
2.40
ALogP
7
HBA
0
HBD
83.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO6
MW 341.32
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.65 5.465 2250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2250.0 nM 5.65 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 5260.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine