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Compound Detail

CHEMBL5523516

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COCCCCNC(=O)c1cccc([C@@H]2N(c3ncccc3OC)C(=O)CS2(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5523516
Phase Preclinical
Structure Type MOL
InChI Key QLEVZKHTLFQHEO-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
1.10
ALogP
8
HBA
1
HBD
127.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O6S
MW 448.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 6.95 6.95 113.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 113.0 nM 6.95 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