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Compound Detail

CHEMBL3356941

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CCOC(=S)OCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356941
Phase Preclinical
Structure Type MOL
InChI Key PUENFUNUWKSIGX-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
2.68
ALogP
6
HBA
3
HBD
105.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O5S
MW 449.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 510.0 nM 6.29 Cytotoxicity against human NCI-H460 cells after 24 hrs by SRB assay 25233084

Literature References

PubMed DOI Target Context # Activities
25233084 10.1021/jm5008209 NCI-H460 1

Data from ChEMBL 36 via Core Engine