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Compound Detail

CHEMBL4443178

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CC(=O)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443178
Phase Preclinical
Structure Type MOL
InChI Key PXQVMOUDEVWYEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
2.37
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO3
MW 317.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.03

Activity Summary

EC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ileum
CHEMBL613680
 EC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ileum EC50 = 770.0 nM 6.11 Inhibition of calcium-induced contraction in K+-depolarized guinea pig ileum 30530190

Literature References

PubMed DOI Target Context # Activities
30530190 10.1016/j.ejmech.2018.12.003 Right atrium 2
30530190 10.1016/j.ejmech.2018.12.003 Ileum 2
30530190 10.1016/j.ejmech.2018.12.003 Aorta 1
30530190 10.1016/j.ejmech.2018.12.003 Left atrium 1
30530190 10.1016/j.ejmech.2018.12.003 Voltage-gated calcium channel 1

Data from ChEMBL 36 via Core Engine