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Compound Detail

CHEMBL5555379

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C#Cc1cc(C(=O)NCCCCc2ccccc2)cc(C2N(c3ccccn3)C(=O)CS2(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555379
Phase Preclinical
Structure Type MOL
InChI Key KSFKMPBVJSMTHB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.28
ALogP
5
HBA
1
HBD
96.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O4S
MW 487.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 32.0 nM 7.5 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