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Compound Detail

CHEMBL12375

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Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12375
Phase Preclinical
Structure Type MOL
InChI Key YDSZXMRCXLHXST-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
6.27
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F2NO
MW 419.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.47

Activity Summary

Ki 9 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.2 7.2 63.3 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.08 6.9 82.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.88 6.88 132.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.19 6.19 640.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.11 6.05 773.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.68 5.68 2080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 63.3 nM 7.2 Binding affinity at dopamine receptor D3 11543687
Sodium-dependent dopamine transporter Ki = 82.2 nM 7.08 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 82.2 nM 7.08 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
D(2) dopamine receptor Ki = 132.0 nM 6.88 Binding affinity at human dopamine receptor D2 11543687
Sodium-dependent dopamine transporter Ki = 290.0 nM 6.54 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902
D(4) dopamine receptor Ki = 640.0 nM 6.19 Binding affinity at human dopamine receptor D4 11543687
Muscarinic acetylcholine receptor M1 Ki = 773.0 nM 6.11 Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat 9435902
Muscarinic acetylcholine receptor M1 Ki = 1030.0 nM 5.99 Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate... 10737741
Sodium-dependent noradrenaline transporter Ki = 2080.0 nM 5.68 Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H... 9435902

Literature References

PubMed DOI Target Context # Activities
9435902 10.1021/jm970525a Sodium-dependent dopamine transporter 2
11543687 10.1021/jm010146o D(3) dopamine receptor 1
11543687 10.1021/jm010146o D(2) dopamine receptor 1
11543687 10.1021/jm010146o D(4) dopamine receptor 1
11543687 10.1021/jm010146o Dopamine receptors; D2 & D3 1
11543687 10.1021/jm010146o Dopamine receptors; D3 & D4 1
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
9435902 10.1021/jm970525a Sodium-dependent noradrenaline transporter 1
9435902 10.1021/jm970525a Sodium-dependent serotonin transporter 1
9435902 10.1021/jm970525a Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine