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Compound Detail

CHEMBL318755

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COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318755
Phase Preclinical
Structure Type MOL
InChI Key HXWLAJVUJSVENX-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
3.76
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23FINO2
MW 431.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

Ki 6 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.96 9.37 0.1 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.46 8.27 3.5 2
Norepinephrine transporter
CHEMBL304
 Ki 7.2 7.2 63.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.11 nM 9.96 In vitro binding affinity towards serotonin transporter in rat cerebral cortical... 8558525
Sodium-dependent serotonin transporter Ki = 1.68 nM 8.78 Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral ... 11714608
Sodium-dependent dopamine transporter Ki = 3.5 nM 8.46 In vitro binding affinity towards dopamine transporter in rat striatal membranes... 8558525
Sodium-dependent dopamine transporter Ki = 8.29 nM 8.08 Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal hom... 11714608
Norepinephrine transporter Ki = 63.0 nM 7.2 Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cereb... 11714608
Norepinephrine transporter Ki = 63.0 nM 7.2 In vitro binding affinity towards Norepinephrine transporter rat cerebral cortic... 8558525

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
8558525 10.1021/jm9505324 Sodium-dependent dopamine transporter 1
8558525 10.1021/jm9505324 Sodium-dependent serotonin transporter 1
8558525 10.1021/jm9505324 Norepinephrine transporter 1
8558525 10.1021/jm9505324 Monoamine transporters; serotonin & dopamine 1
8558525 10.1021/jm9505324 Monoamine transporters; Norepininephrine & dopamine 1

Data from ChEMBL 36 via Core Engine