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Compound Detail

CHEMBL151571

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CC1(C)C=C(C2CCC[S+]2[O-])c2cc([N+](=O)[O-])ccc2O1

Basic Information

ChEMBL ID CHEMBL151571
Phase Preclinical
Structure Type MOL
InChI Key HVCJOHXWKWELRR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.06
ALogP
4
HBA
0
HBD
75.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17NO4S
MW 307.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.34

Activity Summary

EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Canis familiaris
CHEMBL373
EC50 5.71 5.71 1960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Canis familiaris EC50 = 1960.0 nM 5.71 The compound was tested for its relaxation activity on smooth muscle of canine m... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81226-9 Canis familiaris 1

Data from ChEMBL 36 via Core Engine