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Compound Detail

CHEMBL5424897

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CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CCOC)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424897
Phase Preclinical
Structure Type MOL
InChI Key FNNKRCZBNZOMQJ-MEMLXQNLSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

466.1
MW (Da)
4.13
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H40ClN3O3
MW 466.07
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

Ki 7 meas. best 9.14
EC50 4 meas. best 8.28
IC50 2 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.14 9.14 0.7 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.28 7.93 5.2 4
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.24 8.24 5.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.82 7.82 15.2 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.76 7.76 17.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.97 6.97 108.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.8 6.8 158.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.1 6.1 800.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.73 5.73 1870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.73 nM 9.14 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor EC50 = 5.248 nM 8.28 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 5.22 nM 8.28 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
5-hydroxytryptamine receptor 2B Ki = 5.8 nM 8.24 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
D(2) dopamine receptor Ki = 15.2 nM 7.82 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
D(3) dopamine receptor IC50 = 17.38 nM 7.76 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 17.45 nM 7.76 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(2) dopamine receptor EC50 = 26.3 nM 7.58 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 26.21 nM 7.58 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
5-hydroxytryptamine receptor 1A Ki = 108.0 nM 6.97 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
5-hydroxytryptamine receptor 2A Ki = 158.0 nM 6.8 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 2C Ki = 800.0 nM 6.1 Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti... 36661568
D(4) dopamine receptor Ki = 1870.0 nM 5.73 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 36661568

Literature References

PubMed DOI Target Context # Activities
36661568 10.1021/acs.jmedchem.2c01624 D(2) dopamine receptor 7
36661568 10.1021/acs.jmedchem.2c01624 D(3) dopamine receptor 3
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 2
36661568 10.1021/acs.jmedchem.2c01624 D(1A) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 D(4) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 1A 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2A 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2B 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2C 1
36661568 10.1021/acs.jmedchem.2c01624 ADMET 1

Data from ChEMBL 36 via Core Engine