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Compound Detail

CHEMBL205487

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O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncc(Br)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205487
Phase Preclinical
Structure Type MOL
InChI Key VGWNSNNCXCIKIF-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

474.3
MW (Da)
4.26
ALogP
7
HBA
2
HBD
127.1
PSA (Ų)
0.32
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 C18H12BrN5O4S
MW 474.30
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.04

Activity Summary

IC50 11 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 7.3 7.3 50.0 1
CWR22R
CHEMBL612657
 IC50 7.3 7.3 50.0 1
LAPC4
CHEMBL613292
 IC50 7.3 7.3 50.0 1
PANC-1
CHEMBL614139
 IC50 7.07 7.07 85.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.07 7.07 86.0 1
Hs 766
CHEMBL612597
 IC50 7.06 7.06 88.0 1
Panc430
CHEMBL614673
 IC50 7.05 7.05 90.0 1
Panc203
CHEMBL612584
 IC50 6.16 6.16 700.0 1
ASPC1
CHEMBL612588
 IC50 6.0 6.0 1000.0 1
Tubulin
CHEMBL2095182
 IC50 5.68 5.68 2100.0 1
Panc1005
CHEMBL612583
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 50.0 nM 7.3 Cytotoxicity against human CWR22R cell line by MTT assay 16570932
LNCaP IC50 = 50.0 nM 7.3 Cytotoxicity against human LnCaP cell line by MTT assay 16570932
LAPC4 IC50 = 50.0 nM 7.3 Cytotoxicity against human LAPC4 cell line by MTT assay 16570932
PANC-1 IC50 = 85.0 nM 7.07 Cytotoxicity against human Panc1 cell line by MTT assay 16570932
MIA PaCa-2 IC50 = 86.0 nM 7.07 Cytotoxicity against human Miapaca2 cell line by MTT assay 16570932
Hs 766 IC50 = 88.0 nM 7.06 Cytotoxicity against human HS766 cell line by MTT assay 16570932
Panc430 IC50 = 90.0 nM 7.05 Cytotoxicity against human Panc430 cell line by MTT assay 16570932
Panc203 IC50 = 700.0 nM 6.16 Cytotoxicity against human Panc203 cell line by MTT assay 16570932
ASPC1 IC50 = 1000.0 nM 6.0 Cytotoxicity against human ASPC1 cell line by MTT assay 16570932
Tubulin IC50 = 2100.0 nM 5.68 Inhibition of tubulin polymerization 16570932
Panc1005 IC50 = 10000.0 nM 5.0 Cytotoxicity against human Panc1005 cell line by MTT assay 16570932

Literature References

PubMed DOI Target Context # Activities
16570932 10.1021/jm051261s MCF7 3
16570932 10.1021/jm051261s Tubulin 2
16570932 10.1021/jm051261s ASPC1 1
16570932 10.1021/jm051261s PANC-1 1
16570932 10.1021/jm051261s Panc203 1
16570932 10.1021/jm051261s Panc430 1
16570932 10.1021/jm051261s Panc1005 1
16570932 10.1021/jm051261s MIA PaCa-2 1
16570932 10.1021/jm051261s Hs 766 1
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