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Compound Detail

CHEMBL3415249

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c1ccc2sc(SCCCCn3ccnc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415249
Phase Preclinical
Structure Type MOL
InChI Key WKDAWKVFNCAMTJ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
4.07
ALogP
5
HBA
0
HBD
30.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3S2
MW 289.43
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.53

Activity Summary

IC50 8 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase 2
CHEMBL3348
 IC50 6.1 6.1 800.0 1
Heme oxygenase 1
CHEMBL5035
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 4.56 4.56 27460.0 1
MDA-MB-231
CHEMBL400
 IC50 4.26 4.26 55070.0 1
LNCaP
CHEMBL612518
 IC50 4.26 4.26 54730.0 1
MDCK
CHEMBL614068
 IC50 4.23 4.23 58460.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.08 4.08 82510.0 1
DU-145
CHEMBL613508
 IC50 4.08 4.08 82230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase 2 IC50 = 800.0 nM 6.1 Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as re... 25874340
Heme oxygenase 1 IC50 = 1000.0 nM 6.0 Inhibition of HO1 in Sprague-Dawley rat spleen microsomal fraction assessed as r... 25874340
MCF7 IC50 = 27460.0 nM 4.56 Cytotoxicity against human MCF7 cells incubated for 72 hrs by sulforhodamine B a... 25874340
MDA-MB-231 IC50 = 55070.0 nM 4.26 Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by sulforhodami... 25874340
LNCaP IC50 = 54730.0 nM 4.26 Cytotoxicity against human LNCAP cells incubated for 72 hrs by sulforhodamine B ... 25874340
MDCK IC50 = 58460.0 nM 4.23 Cytotoxicity against MDCK cells incubated for 72 hrs by sulforhodamine B assay 25874340
DU-145 IC50 = 82230.0 nM 4.08 Cytotoxicity against human DU145 cells incubated for 72 hrs by sulforhodamine B ... 25874340
NON-PROTEIN TARGET IC50 = 82510.0 nM 4.08 Cytotoxicity against human PC3 cells incubated for 72 hrs by sulforhodamine B as... 25874340

Literature References

PubMed DOI Target Context # Activities
25874340 10.1016/j.ejmech.2015.04.003 MDCK 4
25874340 10.1016/j.ejmech.2015.04.003 DU-145 2
25874340 10.1016/j.ejmech.2015.04.003 LNCaP 2
25874340 10.1016/j.ejmech.2015.04.003 Heme oxygenase 2 1
25874340 10.1016/j.ejmech.2015.04.003 Heme oxygenase 1 1
25874340 10.1016/j.ejmech.2015.04.003 MDA-MB-231 1
25874340 10.1016/j.ejmech.2015.04.003 MCF7 1
25874340 10.1016/j.ejmech.2015.04.003 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine