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Compound Detail

CHEMBL3197141

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Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3197141
Phase Preclinical
Structure Type MOL
InChI Key PAOMXTMEGYGJOW-SRZZPIQSSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.97
ALogP
6
HBA
4
HBD
107.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4
MW 365.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

EC50 2 meas. best 5.35
IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.35 4.845 4480.0 2
Unchecked
CHEMBL612545
 IC50 4.64 4.58 22820.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4480.0 nM 5.35 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 22820.0 nM 4.64 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 29980.0 nM 4.52 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked EC50 = 46049.0 nM 4.34 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -

Data from ChEMBL 36 via Core Engine