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Compound Detail

CHEMBL3415244

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Ic1ccc(OCCCCCn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415244
Phase Preclinical
Structure Type MOL
InChI Key ORCFUAGAPBRSBY-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

356.2
MW (Da)
3.74
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17IN2O
MW 356.21
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.68

Activity Summary

IC50 10 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase 2
CHEMBL3348
 IC50 6.05 6.05 900.0 2
MCF7
CHEMBL387
 IC50 4.96 4.96 10980.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.56 4.56 27610.0 1
MDA-MB-231
CHEMBL400
 IC50 4.56 4.56 27440.0 1
LNCaP
CHEMBL612518
 IC50 4.56 4.56 27790.0 1
DU-145
CHEMBL613508
 IC50 4.56 4.56 27680.0 1
Heme oxygenase 1
CHEMBL5035
 IC50 4.36 4.36 44000.0 2
MDCK
CHEMBL614068
 IC50 4.26 4.26 55080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase 2 IC50 = 900.0 nM 6.05 Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as re... 25874340
Heme oxygenase 2 IC50 = 900.0 nM 6.05 Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as red... 29454190
MCF7 IC50 = 10980.0 nM 4.96 Cytotoxicity against human MCF7 cells incubated for 72 hrs by sulforhodamine B a... 25874340
MDA-MB-231 IC50 = 27440.0 nM 4.56 Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by sulforhodami... 25874340
DU-145 IC50 = 27680.0 nM 4.56 Cytotoxicity against human DU145 cells incubated for 72 hrs by sulforhodamine B ... 25874340
NON-PROTEIN TARGET IC50 = 27610.0 nM 4.56 Cytotoxicity against human PC3 cells incubated for 72 hrs by sulforhodamine B as... 25874340
LNCaP IC50 = 27790.0 nM 4.56 Cytotoxicity against human LNCAP cells incubated for 72 hrs by sulforhodamine B ... 25874340
Heme oxygenase 1 IC50 = 44000.0 nM 4.36 Inhibition of HO1 in Sprague-Dawley rat spleen microsomal fraction assessed as r... 25874340
Heme oxygenase 1 IC50 = 44000.0 nM 4.36 Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as re... 29454190
MDCK IC50 = 55080.0 nM 4.26 Cytotoxicity against MDCK cells incubated for 72 hrs by sulforhodamine B assay 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
29454190 10.1016/j.ejmech.2018.02.007 Heme oxygenase 1 1
29454190 10.1016/j.ejmech.2018.02.007 Heme oxygenase 2 1
29454190 10.1016/j.ejmech.2018.02.007 Unchecked 1

Data from ChEMBL 36 via Core Engine