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Compound Detail

CHEMBL205622

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O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205622
Phase Preclinical
Structure Type MOL
InChI Key RDZYNHKQXWHBOG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.50
ALogP
7
HBA
2
HBD
127.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N5O4S
MW 395.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.03

Activity Summary

IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 6.3 6.3 500.0 1
LAPC4
CHEMBL613292
 IC50 6.22 6.22 600.0 1
CWR22R
CHEMBL612657
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 500.0 nM 6.3 Cytotoxicity against human LnCaP cell line by MTT assay 16570932
LAPC4 IC50 = 600.0 nM 6.22 Cytotoxicity against human LAPC4 cell line by MTT assay 16570932
CWR22R IC50 = 5000.0 nM 5.3 Cytotoxicity against human CWR22R cell line by MTT assay 16570932

Literature References

PubMed DOI Target Context # Activities
16570932 10.1021/jm051261s CWR22R 1
16570932 10.1021/jm051261s LNCaP 1
16570932 10.1021/jm051261s LAPC4 1

Data from ChEMBL 36 via Core Engine