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Compound Detail

CHEMBL3084897

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Br)cc1)c1ccc(Br)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084897
Phase Preclinical
Structure Type MOL
InChI Key DKACZBNFBGLXDH-PMOLBWCYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

465.2
MW (Da)
5.94
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Br2NO
MW 465.23
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.09

Activity Summary

Ki 5 meas. best 7.18
IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.47 7.47 34.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.18 7.18 66.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.15 7.15 70.8 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.04 7.04 91.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 34.0 nM 7.47 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter IC50 = 34.0 nM 7.47 Inhibition of [3H]dopamine uptake in rat caudate putamen. 7562926
Muscarinic acetylcholine receptor M2 Ki = 66.0 nM 7.18 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926
Muscarinic acetylcholine receptor M1 Ki = 70.8 nM 7.15 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Sodium-dependent dopamine transporter Ki = 91.6 nM 7.04 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 91.6 nM 7.04 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 91.2 nM 7.04 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611

Literature References

PubMed DOI Target Context # Activities
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
7562926 10.1021/jm00020a006 Sodium-dependent dopamine transporter 2
7562926 10.1021/jm00020a006 Norepinephrine transporter 1
7562926 10.1021/jm00020a006 Sodium-dependent serotonin transporter 1
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M1 1
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M2 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine