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Compound Detail

CHEMBL5563597

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Cc1cccc(N2C(=O)CS(=O)(=O)C2c2cccc(C(=O)NCCCCc3ccccc3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563597
Phase Preclinical
Structure Type MOL
InChI Key GPYCLFMQDRKHFB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.21
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O4S
MW 476.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 230.0 nM 6.64 Antiproliferative activity against human MNNG/HOS cells assessed as inhibition o... 38232462

Literature References

PubMed DOI Target Context # Activities
38232462 10.1016/j.ejmech.2023.116082 HOS-TE85 1

Data from ChEMBL 36 via Core Engine