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Compound Detail

CHEMBL3084934

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O=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084934
Phase Preclinical
Structure Type MOL
InChI Key OQVGLYZCDKTGJW-WLNZHLEZSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
7.00
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32F2N2O3
MW 506.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.59

Activity Summary

Ki 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.7 7.398 20.2 5
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.52 6.52 299.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 20.2 nM 7.7 The compound was tested for binding affinity towards dopamine transporter in rat... -
Sodium-dependent dopamine transporter Ki = 20.2 nM 7.7 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 20.2 nM 7.7 Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caud... 11728190
Sodium-dependent dopamine transporter Ki = 20.2 nM 7.7 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
Muscarinic acetylcholine receptor M1 Ki = 299.0 nM 6.52 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Sodium-dependent dopamine transporter Ki = 650.0 nM 6.19 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902

Literature References

PubMed DOI Target Context # Activities
9435902 10.1021/jm970525a Sodium-dependent dopamine transporter 2
- 10.1016/S0960-894X(97)10139-1 Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
11728190 10.1021/jm0101904 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine