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Compound Detail

CHEMBL53390

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

Basic Information

ChEMBL ID CHEMBL53390
Phase Preclinical
Structure Type MOL
InChI Key ZVPBUENUVLTFKQ-DTQAZKPQSA-N
1
Targets
13
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.34
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.52
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 C16H19N3O4
MW 317.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.08

Activity Summary

EC50 9 meas. best 8.35
IC50 4 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.35 6.2178 4.5 9
Cavia porcellus
CHEMBL369
 IC50 6.68 5.6525 207.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 4.46 nM 8.35 Calcium channel antagonist activity in guinea pig left atrium (GPLA) at 10e-9 M 7543577
Cavia porcellus EC50 = 45.8 nM 7.34 Calcium channel agonist activity in guinea pig left atrium (GPLA) at 10e-8 M 7543577
Cavia porcellus EC50 = 45.8 nM 7.34 Calcium channel agonist activity in guinea pig left atrium (GPLA) at 10e-8 M 7543577
Cavia porcellus EC50 = 45.8 nM 7.34 Calcium channel antagonist activity in guinea pig left atrium (GPLA) at 10e-8 M 7543577
Cavia porcellus IC50 = 207.0 nM 6.68 Calcium channel antagonist activity in guinea pig ileum longitudinal smooth musc... 7543577
Cavia porcellus IC50 = 4870.0 nM 5.31 Calcium channel antagonist activity in guinea pig ileum longitudinal smooth musc... 7543577
Cavia porcellus IC50 = 4870.0 nM 5.31 Inhibition of carbachol-induced tonic contractile response in guinea pig ileal l... 9484501
Cavia porcellus IC50 = 4870.0 nM 5.31 Calcium channel antagonist activity as percent decrease in tonic contractile res... 9599233
Cavia porcellus EC50 = 5270.0 nM 5.28 Calcium channel agonist activity in guinea pig ileum longitudinal smooth muscle ... 7543577
Cavia porcellus EC50 = 5270.0 nM 5.28 Calcium channel agonist activity in guinea pig ileum longitudinal smooth muscle ... 7543577
Cavia porcellus EC50 = 9670.0 nM 5.01 Calcium channel agonist activity in guinea pig left atrium (GPLA) at 10e-6 M 7543577
Cavia porcellus EC50 = 9670.0 nM 5.01 Compound was tested for calcium channel agonistic activity, causing a 50% increa... 9484501
Cavia porcellus EC50 = 9670.0 nM 5.01 Calcium channel agonist activity as percent increase in tonic contractile respon... 9599233

Literature References

PubMed DOI Target Context # Activities
7543577 10.1021/jm00015a007 Cavia porcellus 9
9484501 10.1021/jm9704006 Cavia porcellus 2
9599233 10.1021/jm970529f Cavia porcellus 2

Data from ChEMBL 36 via Core Engine