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Compound Detail

CHEMBL311207

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CC(=O)O.CCCCCCCCCCC#Cc1ccc([C@@H](O)[C@@H](N)CO)s1

Basic Information

ChEMBL ID CHEMBL311207
Phase Preclinical
Structure Type MOL
InChI Key PFXAFOFWMFNVLP-QQTWVUFVSA-N
Parent Compound CHEMBL82271
Active Moiety CHEMBL82271
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
3.98
ALogP
4
HBA
3
HBD
66.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35NO4S
MW 397.58
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.85

Activity Summary

IC50 4 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Canis familiaris
CHEMBL373
IC50 5.82 5.785 1500.0 2
Protein kinase C (PKC)
CHEMBL2094266
IC50 4.67 4.625 21300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00428-V Mus musculus 3
- 10.1016/0960-894X(95)00428-V Protein kinase C (PKC) 2
- 10.1016/0960-894X(95)00428-V Canis familiaris 2

Data from ChEMBL 36 via Core Engine