Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL14613

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14613
Phase Preclinical
Structure Type MOL
InChI Key IBOZZWGMZPMXBO-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

371.2
MW (Da)
2.69
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18INO2
MW 371.22
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.68

Activity Summary

Ki 9 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 10.22 10.215 0.1 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.44 9.44 0.4 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.19 9.19 0.6 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 9.16 9.16 0.7 1
Norepinephrine transporter
CHEMBL304
 Ki 8.73 8.73 1.9 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.12 8.12 7.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.06 nM 10.22 Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral ... 11714608
Sodium-dependent serotonin transporter Ki = 0.062 nM 10.21 Binding affinity to serotonin transporter (SERT) in rat forebrain tissue 15080991
Sodium-dependent serotonin transporter Ki = 0.36 nM 9.44 Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in h... 14971892
Sodium-dependent dopamine transporter Ki = 0.64 nM 9.19 Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal hom... 11714608
Sodium-dependent dopamine transporter Ki = 0.64 nM 9.19 Binding affinity to dopamine transporter (DAT) in rat forebrain tissue 15080991
Sodium-dependent dopamine transporter Ki = 0.69 nM 9.16 In vitro binding affinity against human dopamine transporter in dog kidney cell ... 14971892
Norepinephrine transporter Ki = 1.85 nM 8.73 Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cereb... 11714608
Norepinephrine transporter Ki = 1.85 nM 8.73 Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue 15080991
Sodium-dependent noradrenaline transporter Ki = 7.5 nM 8.12 In vitro binding affinity against human norepinephrine transporter in human embr... 14971892

Literature References

PubMed DOI Target Context # Activities
11714608 10.1016/s0960-894x(01)00626-6 Sodium-dependent dopamine transporter 1
11714608 10.1016/s0960-894x(01)00626-6 Sodium-dependent serotonin transporter 1
11714608 10.1016/s0960-894x(01)00626-6 Norepinephrine transporter 1
11714608 10.1016/s0960-894x(01)00626-6 Monoamine transporters; serotonin & dopamine 1
11714608 10.1016/s0960-894x(01)00626-6 Monoamine transporters; Norepinephrine & dopamine 1
14971892 10.1021/jm030384e Sodium-dependent serotonin transporter 1
14971892 10.1021/jm030384e Sodium-dependent dopamine transporter 1
14971892 10.1021/jm030384e Sodium-dependent noradrenaline transporter 1
14971892 10.1021/jm030384e Monoamine transporters; serotonin & dopamine 1
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent dopamine transporter 1
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent serotonin transporter 1
15080991 10.1016/j.bmcl.2004.02.043 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine