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Compound Detail

CHEMBL149773

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CC1=NC(C)=C([N+](=O)[O-])C(c2ccccn2)/C1=C(\O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149773
Phase Preclinical
Structure Type MOL
InChI Key XHBDIQDATGVISG-DTQAZKPQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.73
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.52
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 C17H21N3O4
MW 331.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.04

Activity Summary

EC50 1 meas.
IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 5.71 5.71 1930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 1930.0 nM 5.71 Inhibition of carbachol-induced tonic contractile response in guinea pig ileal l... 9484501

Literature References

PubMed DOI Target Context # Activities
9484501 10.1021/jm9704006 Cavia porcellus 2

Data from ChEMBL 36 via Core Engine