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

CHEMBL300226

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)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300226
Phase Preclinical
Structure Type MOL
InChI Key SIIICDNNMDMWCI-LMRVLLHPSA-N
7
Targets
17
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

385.2
MW (Da)
3.03
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.58
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 C16H20INO2
MW 385.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.25

Activity Summary

IC50 15 meas. best 9.38
Ki 2 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.42 9.42 0.4 1
Rattus norvegicus
CHEMBL376
 IC50 9.38 9.38 0.4 1
Unchecked
CHEMBL612545
 IC50 9.26 9.26 0.6 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.0 8.92 1.0 5
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.97 8.885 1.1 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.6 8.51 2.5 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 8.38 8.38 4.2 2
Norepinephrine transporter
CHEMBL304
 Ki 7.67 7.67 21.6 1
Norepinephrine transporter
CHEMBL304
 IC50 7.44 7.44 36.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.38 nM 9.42 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Rattus norvegicus IC50 = 0.42 nM 9.38 Tested for its ability to displace [125I]- (1R)-beta-CIT with rat striatal membr... 8515428
Unchecked IC50 = 0.55 nM 9.26 Tested for its ability to displace [125I]- (1R)-beta-CIT with rat cortical membr... 8515428
Sodium-dependent dopamine transporter IC50 = 1.0 nM 9.0 Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510
Sodium-dependent dopamine transporter IC50 = 1.08 nM 8.97 Displacement of [3H]WIN-35428 from monkey dopamine transporter 8027983
Sodium-dependent dopamine transporter IC50 = 1.26 nM 8.9 Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter 8164265
Sodium-dependent dopamine transporter IC50 = 1.26 nM 8.9 Affinity against cocaine binding site of dopamine transporter in rat striatum us... 1895292
Sodium-dependent dopamine transporter IC50 = 1.26 nM 8.9 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 1.26 nM 8.9 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935
Sodium-dependent dopamine transporter IC50 = 1.6 nM 8.8 Compounds binding ability to dopamine transporter was evaluated by displacing [3... 8515428
Sodium-dependent serotonin transporter IC50 = 2.53 nM 8.6 Binding affinity of [3H]citalopram for serotonin transporter in monkey 8027983
Sodium-dependent serotonin transporter IC50 = 3.8 nM 8.42 Compounds binding ability to serotonin transporter was evaluated by displacing [... 8515428
Sodium-dependent serotonin transporter IC50 = 4.21 nM 8.38 Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter 8164265
Sodium-dependent serotonin transporter IC50 = 4.21 nM 8.38 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Norepinephrine transporter Ki = 21.6 nM 7.67 Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... 12723940
Norepinephrine transporter IC50 = 36.0 nM 7.44 Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter 8164265
Norepinephrine transporter IC50 = 36.0 nM 7.44 Inhibition of [3H]nisoxetine binding at norepinephrine transporter 12723940

Literature References

PubMed DOI Target Context # Activities
12723940 10.1021/jm030092d Norepinephrine transporter 2
12723940 10.1021/jm030092d Sodium-dependent serotonin transporter 2
1895292 10.1021/jm00113a008 Sodium-dependent dopamine transporter 1
8071935 10.1021/jm00044a007 Sodium-dependent dopamine transporter 1
8515428 10.1021/jm00065a014 Sodium-dependent serotonin transporter 1
8515428 10.1021/jm00065a014 Sodium-dependent dopamine transporter 1
8515428 10.1021/jm00065a014 Unchecked 1
8515428 10.1021/jm00065a014 Rattus norvegicus 1
12723940 10.1021/jm030092d Sodium-dependent dopamine transporter 1
8164265 10.1021/jm00034a021 Sodium-dependent dopamine transporter 1
8027983 10.1021/jm00039a014 Monoamine transporters; serotonin & dopamine 1
8027983 10.1021/jm00039a014 Sodium-dependent serotonin transporter 1
8027983 10.1021/jm00039a014 Sodium-dependent dopamine transporter 1
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 1
8164265 10.1021/jm00034a021 Monoamine transporters; Norepininephrine & dopamine 1
8164265 10.1021/jm00034a021 Monoamine transporters; serotonin & dopamine 1
8164265 10.1021/jm00034a021 Norepinephrine transporter 1
8164265 10.1021/jm00034a021 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine