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Compound Detail

CHEMBL423735

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COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423735
Phase Preclinical
Structure Type MOL
InChI Key MPDFDNDIHGRXBJ-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 -1.79

Activity Summary

Ki 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.85 7.85 14.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.75 7.75 18.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.36 7.36 44.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.32 7.32 48.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.19 7.075 65.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.89 5.89 1300.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 14.0 nM 7.85 Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor 12361386
D(3) dopamine receptor Ki = 18.0 nM 7.75 Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement. 12361386
D(4) dopamine receptor Ki = 44.0 nM 7.36 Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement. 12361386
Adrenergic receptor alpha-1 Ki = 48.0 nM 7.32 Displacement of [3H]- ketanserin from porcine Alpha-1 adrenergic receptor 12361386
D(2) dopamine receptor Ki = 65.0 nM 7.19 Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displ... 12361386
D(2) dopamine receptor Ki = 110.0 nM 6.96 Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displa... 12361386
Serotonin 2 (5-HT2) receptor Ki = 1300.0 nM 5.89 Binding affinity for porcine 5-hydroxytryptamine 2 receptor using [3H]- ketanser... 12361386
D(1A) dopamine receptor Ki = 1500.0 nM 5.82 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