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Compound Detail

CHEMBL283154

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CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283154
Phase Preclinical
Structure Type MOL
InChI Key DCRIIMMZVJPZAH-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.67
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F2NO3
MW 477.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.04

Activity Summary

Ki 8 meas. best 7.4
IC50 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.66 8.56 2.2 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.4 7.22 40.2 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.69 5.585 2040.0 2
Norepinephrine transporter
CHEMBL304
 Ki 5.65 5.52 2230.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.36 5.325 4380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 2.2 nM 8.66 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Rattus norvegicus IC50 = 3.5 nM 8.46 Inhibition of [3H]DA uptake in rat synaptosomes 11965364
Sodium-dependent dopamine transporter Ki = 40.2 nM 7.4 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Sodium-dependent dopamine transporter Ki = 90.3 nM 7.04 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Sodium-dependent serotonin transporter Ki = 2040.0 nM 5.69 Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in... 11965364
Norepinephrine transporter Ki = 2230.0 nM 5.65 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Sodium-dependent serotonin transporter Ki = 3320.0 nM 5.48 Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in... 11965364
Norepinephrine transporter Ki = 4110.0 nM 5.39 Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transport... 11965364
Muscarinic acetylcholine receptor M1 Ki = 4380.0 nM 5.36 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Muscarinic acetylcholine receptor M1 Ki = 5100.0 nM 5.29 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364

Literature References

PubMed DOI Target Context # Activities
11965364 10.1016/s0960-894x(02)00155-5 Sodium-dependent dopamine transporter 2
11965364 10.1016/s0960-894x(02)00155-5 Rattus norvegicus 2
11965364 10.1016/s0960-894x(02)00155-5 Sodium-dependent serotonin transporter 2
11965364 10.1016/s0960-894x(02)00155-5 Norepinephrine transporter 2
11965364 10.1016/s0960-894x(02)00155-5 Muscarinic acetylcholine receptor M1 2
11965364 10.1016/s0960-894x(02)00155-5 Monoamine transporters; serotonin & dopamine 1
11965364 10.1016/s0960-894x(02)00155-5 Monoamine transporters; Norepininephrine & dopamine 1
11965364 10.1016/s0960-894x(02)00155-5 Unchecked 1

Data from ChEMBL 36 via Core Engine