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Compound Detail

CHEMBL3084880

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COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084880
Phase Preclinical
Structure Type MOL
InChI Key AFWLTZMAQCSANY-APKKXVTOSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
4.43
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO2
MW 337.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.11

Activity Summary

Ki 5 meas. best 8.38
IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.38 8.38 4.2 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.72 7.72 18.9 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.11 7.1067 78.4 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.33 6.33 468.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 4.2 nM 8.38 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M2 Ki = 18.9 nM 7.72 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 78.4 nM 7.11 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 78.4 nM 7.11 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 79.43 nM 7.1 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter IC50 = 468.0 nM 6.33 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter IC50 = 468.0 nM 6.33 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