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Compound Detail

CHEMBL5203662

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O=C(NCCCCc1ccccc1)c1cc(F)cc(C2SCC(=O)N2c2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203662
Phase Preclinical
Structure Type MOL
InChI Key RQKYCBRAYWSVRG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.75
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24FN3O2S
MW 449.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 7.85 7.85 14.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 14.2 nM 7.85 Antiproliferative activity against human MNNG/HOS cells assessed as cell growth ... 34861640

Literature References

PubMed DOI Target Context # Activities
34861640 10.1016/j.ejmech.2021.114010 HOS-TE85 1

Data from ChEMBL 36 via Core Engine