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Compound Detail

CHEMBL1550076

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

Basic Information

ChEMBL ID CHEMBL1550076
Phase Preclinical
Structure Type MOL
InChI Key GGOCJRRIGXJGRJ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.13
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.62
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 C20H24N4O5
MW 400.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.08

Activity Summary

EC50 1 meas. best 6.12
IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 EC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked EC50 = 750.0 nM 6.12 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -

Data from ChEMBL 36 via Core Engine