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Compound Detail

CHEMBL310310

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CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310310
Phase Preclinical
Structure Type MOL
InChI Key OCAXFDULERPAJM-UHFFFAOYSA-N
9
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
5.07
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClNO
MW 341.88
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.10

Activity Summary

Ki 18 meas. best 8.83
IC50 5 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.83 8.44 1.5 4
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.52 7.1057 30.0 7
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.44 7.25 36.6 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.94 6.5675 115.0 4
D(4) dopamine receptor
CHEMBL219
 Ki 6.0 6.0 1000.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.83 5.83 1470.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.76 5.76 1740.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.45 5.45 3519.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.29 5.29 5120.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.27 5.27 5380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.48 nM 8.83 Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 ... 9083473
Muscarinic acetylcholine receptor M1 Ki = 3.6 nM 8.44 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M1 Ki = 4.1 nM 8.39 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M1 Ki = 7.9 nM 8.1 Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain... 11170654
Sodium-dependent dopamine transporter Ki = 30.2 nM 7.52 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter Ki = 30.0 nM 7.52 Binding affinity for dopamine transporter was determined in vitro in rat brain u... 11170654
Sodium-dependent dopamine transporter Ki = 30.0 nM 7.52 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 30.0 nM 7.52 Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat C... 9083473
Sodium-dependent dopamine transporter Ki = 30.0 nM 7.52 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Muscarinic acetylcholine receptor M2 Ki = 36.6 nM 7.44 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926
Muscarinic acetylcholine receptor M2 Ki = 87.4 nM 7.06 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926
Sodium-dependent dopamine transporter IC50 = 115.0 nM 6.94 [3H]-Dopamine uptake inhibition in rat caudate putamen 9083473
Sodium-dependent dopamine transporter IC50 = 115.0 nM 6.94 Inhibition of [3H]dopamine uptake in rat caudate putamen. 7562926
Sodium-dependent dopamine transporter IC50 = 115.0 nM 6.94 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter Ki = 854.0 nM 6.07 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 854.0 nM 6.07 Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat ... 8057273
D(4) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity at human dopamine receptor D4 11543687
Norepinephrine transporter Ki = 1470.0 nM 5.83 Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxati... 11170654
D(2) dopamine receptor Ki = 1740.0 nM 5.76 Binding affinity at human dopamine receptor D2 11543687
Rattus norvegicus IC50 = 3519.0 nM 5.45 Compound was evaluated for its ability to block the [3H]-Dopamine uptake in rat ... 8057273

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
7562926 10.1021/jm00020a006 Sodium-dependent dopamine transporter 4
9083473 10.1021/jm950782k Sodium-dependent dopamine transporter 3
7562926 10.1021/jm00020a006 Norepinephrine transporter 2
- 10.6019/CHEMBL4651402 Vero C1008 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M2 2
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M1 2
7562926 10.1021/jm00020a006 Sodium-dependent serotonin transporter 2
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
9083473 10.1021/jm950782k Muscarinic acetylcholine receptor M1 1
11543687 10.1021/jm010146o D(3) dopamine receptor 1
9083473 10.1021/jm950782k Norepinephrine transporter 1
9083473 10.1021/jm950782k Sodium-dependent serotonin transporter 1
8057273 10.1021/jm00041a002 Sodium-dependent dopamine transporter 1
8057273 10.1021/jm00041a002 Rattus norvegicus 1
11543687 10.1021/jm010146o Dopamine receptors; D2 & D3 1
11170654 10.1021/jm000417f Sodium-dependent serotonin transporter 1
11170654 10.1021/jm000417f Norepinephrine transporter 1
11543687 10.1021/jm010146o D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine