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Compound Detail

CHEMBL2414454

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Ic1ccc(OCCCCn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414454
Phase Preclinical
Structure Type MOL
InChI Key OLXWUOZHYJJJSP-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)
3.35
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.59
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 C13H15IN2O
MW 342.18
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.84

Activity Summary

IC50 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase 1
CHEMBL5035
 IC50 6.0 6.0 1000.0 2
Heme oxygenase 2
CHEMBL3348
 IC50 5.0 5.0 10000.0 1
LNCaP
CHEMBL612518
 IC50 4.77 4.77 16930.0 1
MCF7
CHEMBL387
 IC50 4.56 4.56 27690.0 1
MDA-MB-231
CHEMBL400
 IC50 4.26 4.26 55060.0 1
DU-145
CHEMBL613508
 IC50 4.26 4.26 54910.0 1
K562
CHEMBL385
 IC50 4.16 4.16 69090.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.08 4.08 82490.0 1
K-562R
CHEMBL4296447
 IC50 4.07 4.07 84380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase 1 IC50 = 1000.0 nM 6.0 Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin fo... 23867390
Heme oxygenase 1 IC50 = 1000.0 nM 6.0 Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction ... 30261468
Heme oxygenase 2 IC50 = 10000.0 nM 5.0 Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation afte... 23867390
LNCaP IC50 = 16930.0 nM 4.77 Cytotoxicity against human LNCAP cells incubated for 72 hrs by sulforhodamine B ... 25874340
MCF7 IC50 = 27690.0 nM 4.56 Cytotoxicity against human MCF7 cells incubated for 72 hrs by sulforhodamine B a... 25874340
MDA-MB-231 IC50 = 55060.0 nM 4.26 Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by sulforhodami... 25874340
DU-145 IC50 = 54910.0 nM 4.26 Cytotoxicity against human DU145 cells incubated for 72 hrs by sulforhodamine B ... 25874340
K562 IC50 = 69090.0 nM 4.16 Cytotoxicity against imatinib-sensitive human K562 cells assessed as decrease in... 30261468
NON-PROTEIN TARGET IC50 = 82490.0 nM 4.08 Cytotoxicity against human PC3 cells incubated for 72 hrs by sulforhodamine B as... 25874340
K-562R IC50 = 84380.0 nM 4.07 Cytotoxicity against human K562R cells assessed as decrease in cell viability af... 30261468

Literature References

PubMed DOI Target Context # Activities
23867390 10.1016/j.bmc.2013.06.040 LAMA-84 9
25874340 10.1016/j.ejmech.2015.04.003 MDCK 4
23867390 10.1016/j.bmc.2013.06.040 Heme oxygenase 2 2
25874340 10.1016/j.ejmech.2015.04.003 DU-145 2
25874340 10.1016/j.ejmech.2015.04.003 LNCaP 2
30261468 10.1016/j.ejmech.2018.09.048 K-562R 2
30261468 10.1016/j.ejmech.2018.09.048 Heme oxygenase 1 2
23867390 10.1016/j.bmc.2013.06.040 Unchecked 1
23867390 10.1016/j.bmc.2013.06.040 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
30261468 10.1016/j.ejmech.2018.09.048 K562 1

Data from ChEMBL 36 via Core Engine