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Compound Detail

CHEMBL1967640

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COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1967640
Phase Preclinical
Structure Type MOL
InChI Key YPQCAVSLDMSZJG-BRJLIKDPSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
2.76
ALogP
9
HBA
2
HBD
154.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O8
MW 482.45
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.45

Activity Summary

IC50 5 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.04 4.9275 9150.0 4
H9c2
CHEMBL614576
 IC50 4.98 4.98 10567.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9150.0 nM 5.04 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 9760.0 nM 5.01 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 10567.0 nM 4.98 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 12461.0 nM 4.9 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 17500.0 nM 4.76 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine