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Compound Detail

CHEMBL3415498

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COc1ccc(C/C(=N/O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OC)cc2)=N/O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415498
Phase Preclinical
Structure Type MOL
InChI Key FNXGNPSZWGEAOH-KKTFQPMKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
2.76
ALogP
10
HBA
4
HBD
141.8
PSA (Ų)
0.09
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O6S2
MW 534.66
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.12

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.55 5.55 2810.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.36 5.36 4390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2810.0 nM 5.55 Cytotoxicity against human A549 cells by SRB assay 25884112
NON-PROTEIN TARGET IC50 = 4390.0 nM 5.36 Cytotoxicity against human HCT116 cells by SRB assay 25884112

Literature References

PubMed DOI Target Context # Activities
25884112 10.1016/j.ejmech.2015.04.001 NON-PROTEIN TARGET 1
25884112 10.1016/j.ejmech.2015.04.001 A549 1

Data from ChEMBL 36 via Core Engine