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Compound Detail

CHEMBL3084867

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COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084867
Phase Preclinical
Structure Type MOL
InChI Key UVTIKAPUYIWFDZ-NGRWLJPCSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.44
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO3
MW 367.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.17

Activity Summary

Ki 5 meas. best 7.4
IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.4 7.4 39.6 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 6.0 6.0 1000.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.7 5.7 1995.3 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.54 5.54 2876.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 39.6 nM 7.4 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M2 Ki = 1000.0 nM 6.0 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 2000.0 nM 5.7 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 2000.0 nM 5.7 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 1995.26 nM 5.7 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter IC50 = 2880.0 nM 5.54 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter IC50 = 2876.0 nM 5.54 Inhibition of [3H]dopamine uptake in rat caudate putamen. 7562926

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