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Compound Detail

CHEMBL5278083

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Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=S)Nc3cccc(Cl)c3)c(=O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278083
Phase Preclinical
Structure Type MOL
InChI Key KETSCUWLAOWFIR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
5.04
ALogP
5
HBA
2
HBD
66.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN3O3S
MW 457.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UMSCC22B
CHEMBL612798
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UMSCC22B IC50 = 20000.0 nM 4.7 Antiproliferative activity against human UMSCC22B cells assessed as inhibition o... 36549397

Literature References

PubMed DOI Target Context # Activities
36549397 10.1016/j.bmcl.2022.129111 UMSCC22B 1

Data from ChEMBL 36 via Core Engine