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Compound Detail

CHEMBL27285

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COC1(c2csc(Sc3ccc4c(c3)OCC/C4=N\OCC#N)c2)CCOCC1

Basic Information

ChEMBL ID CHEMBL27285
Phase Preclinical
Structure Type MOL
InChI Key MZFOMWGESVDUHE-PTGBLXJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.58
ALogP
8
HBA
0
HBD
73.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O4S2
MW 430.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 60.0 nM 7.22 In vitro inhibitory activity against LTB4 synthesis in A-23187 stimulated human ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00578-H Homo sapiens 1
- 10.1016/0960-894X(95)00578-H Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine