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Compound Detail

CHEMBL336930

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336930
Phase Preclinical
Structure Type MOL
InChI Key YZQXLVIDXVUDPY-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.68
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N5O2
MW 407.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

Ki 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.37 8.37 4.3 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.72 7.72 19.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.4 7.4 40.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.08 6.965 84.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 6.02 6.02 950.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.3 nM 8.37 Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement. 12361386
5-hydroxytryptamine receptor 1A Ki = 19.0 nM 7.72 Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor 12361386
Adrenergic receptor alpha-1 Ki = 19.0 nM 7.72 Displacement of [3H]- ketanserin from porcine Alpha-1 adrenergic receptor 12361386
D(4) dopamine receptor Ki = 40.0 nM 7.4 Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement. 12361386
D(2) dopamine receptor Ki = 84.0 nM 7.08 Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displ... 12361386
D(2) dopamine receptor Ki = 140.0 nM 6.85 Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displa... 12361386
Serotonin 2 (5-HT2) receptor Ki = 950.0 nM 6.02 Binding affinity for porcine 5-hydroxytryptamine 2 receptor using [3H]- ketanser... 12361386
D(1A) dopamine receptor Ki = 2000.0 nM 5.7 Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacemen... 12361386

Literature References

PubMed DOI Target Context # Activities
12361386 10.1021/jm025558r D(2) dopamine receptor 2
12361386 10.1021/jm025558r Dopamine receptors; D2 & D3 2
12361386 10.1021/jm025558r D(1A) dopamine receptor 1
12361386 10.1021/jm025558r D(3) dopamine receptor 1
12361386 10.1021/jm025558r D(4) dopamine receptor 1
12361386 10.1021/jm025558r 5-hydroxytryptamine receptor 1A 1
12361386 10.1021/jm025558r Serotonin 2 (5-HT2) receptor 1
12361386 10.1021/jm025558r Adrenergic receptor alpha-1 1
12361386 10.1021/jm025558r Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine