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Compound Detail

CHEMBL1378931

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CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1378931
Phase Preclinical
Structure Type MOL
InChI Key GZRYTHJYFZWAQX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.74
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O5
MW 386.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.05

Activity Summary

EC50 1 meas. best 5.79
IC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.79 5.79 1640.0 1
Unchecked
CHEMBL612545
 IC50 4.09 4.09 81676.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1640.0 nM 5.79 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 81676.0 nM 4.09 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -

Data from ChEMBL 36 via Core Engine