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Compound Detail

CHEMBL270344

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N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270344
Phase Preclinical
Structure Type MOL
InChI Key AOGPWKNXGPIRNB-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.83
ALogP
4
HBA
3
HBD
83.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO3S
MW 379.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.13

Activity Summary

Ki 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 Ki 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 Ki = 23000.0 nM 4.64 Inhibition of human Eg5 basal ATPase activity 18266314

Literature References

PubMed DOI Target Context # Activities
18266314 10.1021/jm070606z HeLa 1
18266314 10.1021/jm070606z Kinesin-like protein KIF11 1

Data from ChEMBL 36 via Core Engine