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Compound Detail

CHEMBL5409134

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

Basic Information

ChEMBL ID CHEMBL5409134
Phase Preclinical
Structure Type MOL
InChI Key QKOGYUWOPZFTRE-MXVIHJGJSA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

451.1
MW (Da)
4.25
ALogP
4
HBA
1
HBD
48.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H39ClN4O2
MW 451.06
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

Ki 7 meas. best 8.75
EC50 2 meas. best 8.14
IC50 2 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.75 8.75 1.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.38 8.38 4.1 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.14 8.14 7.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.14 8.14 7.2 2
D(3) dopamine receptor
CHEMBL234
 IC50 7.87 7.87 13.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.34 7.34 45.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.17 6.17 680.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.97 5.97 1062.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.61 5.61 2434.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.76 nM 8.75 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor Ki = 4.12 nM 8.38 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor EC50 = 7.244 nM 8.14 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 7.18 nM 8.14 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
5-hydroxytryptamine receptor 2B Ki = 7.3 nM 8.14 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
D(3) dopamine receptor IC50 = 13.49 nM 7.87 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 13.41 nM 7.87 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
5-hydroxytryptamine receptor 1A Ki = 45.4 nM 7.34 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
5-hydroxytryptamine receptor 2A Ki = 680.0 nM 6.17 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 2C Ki = 1062.0 nM 5.97 Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti... 36661568
D(4) dopamine receptor Ki = 2434.0 nM 5.61 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 4
36661568 10.1021/acs.jmedchem.2c01624 D(3) dopamine receptor 3
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 1
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

Data from ChEMBL 36 via Core Engine