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Compound Detail

CHEMBL317757

DIFLUOROBENZTROPINE
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CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317757
Name DIFLUOROBENZTROPINE
Phase Preclinical
Structure Type MOL
InChI Key MHNSOBBJZCWUGS-UHFFFAOYSA-N
11
Targets
44
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2NO
MW 343.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.11

Activity Summary

Ki 37 meas. best 8.39
IC50 7 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.39 7.9817 4.1 12
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.21 7.9875 6.1 8
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.94 7.94 11.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.86 7.86 13.8 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.86 7.3867 13.8 3
Rattus norvegicus
CHEMBL376
 IC50 7.86 7.86 13.8 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.35 7.35 44.6 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.31 7.31 48.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.84 6.84 145.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.21 6.154 610.0 5
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.07 6.07 844.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.61 5.51 2440.0 6
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.49 5.49 3260.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.27 5.27 5340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 4.11 nM 8.39 Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane 15149693
Sodium-dependent dopamine transporter Ki = 4.11 nM 8.39 Displacement of [3H]WIN-from DAT in rat brain membrane 16213721
Sodium-dependent dopamine transporter Ki = 4.11 nM 8.39 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17034144
Muscarinic acetylcholine receptor M1 Ki = 6.1 nM 8.21 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M1 Ki = 9.0 nM 8.05 Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat 9435902
Sodium-dependent dopamine transporter Ki = 11.2 nM 7.95 Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT ... 11965364
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain 17034144
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Displacement of [3H]pirenzepine from Muscarinic receptor M1 16213721
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat... 15149693
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzep... 12825932
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine... 11965364
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... 12825932
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 11.75 nM 7.93 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283

Literature References

PubMed DOI Target Context # Activities
16213721 10.1016/j.bmcl.2005.08.111 Unchecked 3
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
7562926 10.1021/jm00020a006 Sodium-dependent dopamine transporter 2
9435902 10.1021/jm970525a Sodium-dependent dopamine transporter 2
12825932 10.1021/jm0300375 Sodium-dependent dopamine transporter 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
11965364 10.1016/s0960-894x(02)00155-5 Rattus norvegicus 1
11965364 10.1016/s0960-894x(02)00155-5 Sodium-dependent serotonin transporter 1
11965364 10.1016/s0960-894x(02)00155-5 Norepinephrine transporter 1
11965364 10.1016/s0960-894x(02)00155-5 Sodium-dependent dopamine transporter 1
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
14695827 10.1021/jm030351z Monoclonal antibody (mAb) 2E2 1
12825932 10.1021/jm0300375 Sodium-dependent serotonin transporter 1
12825932 10.1021/jm0300375 Norepinephrine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
15149693 10.1016/j.bmcl.2004.03.075 Sodium-dependent dopamine transporter 1
15149693 10.1016/j.bmcl.2004.03.075 Sodium-dependent serotonin transporter 1
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine