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Compound Detail

CHEMBL411702

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

Basic Information

ChEMBL ID CHEMBL411702
Phase Preclinical
Structure Type MOL
InChI Key NYCFZGXVZKOYSP-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.62
ALogP
4
HBA
3
HBD
83.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO3S
MW 393.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.09

Activity Summary

Ki 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 Ki 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 Ki = 14000.0 nM 4.85 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