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Compound Detail

CHEMBL375624

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Cn1cc(/C=C2/c3ccccc3C(=O)c3ccsc32)c2ccccc21

Basic Information

ChEMBL ID CHEMBL375624
Phase Preclinical
Structure Type MOL
InChI Key LYAXDLUJMLSTJT-UNOMPAQXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
5.37
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15NOS
MW 341.44
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 250.0 nM 6.6 Antiproliferative activity against human K562 cell line 17181164

Literature References

PubMed DOI Target Context # Activities
17181164 10.1021/jm0605031 K562 1
17181164 10.1021/jm0605031 Tubulin 1

Data from ChEMBL 36 via Core Engine