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Compound Detail

CHEMBL2381466

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccncc2)nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381466
Phase Preclinical
Structure Type MOL
InChI Key WLBIYXGRCOSRCW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.04
ALogP
9
HBA
1
HBD
94.8
PSA (Ų)
0.64
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 C21H20N4O4S
MW 424.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ileum
CHEMBL613680
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ileum IC50 = 960.0 nM 6.02 Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ... 23586669

Literature References

PubMed DOI Target Context # Activities
23586669 10.1021/jm301839q NON-PROTEIN TARGET 2
23586669 10.1021/jm301839q Ileum 2
23586669 10.1021/jm301839q Aorta 1

Data from ChEMBL 36 via Core Engine