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Compound Detail

CHEMBL4070091

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COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070091
Phase Preclinical
Structure Type MOL
InChI Key VDIKOHJQRNCQAT-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.76
ALogP
7
HBA
1
HBD
85.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O2
MW 418.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.02

Activity Summary

Ki 8 meas. best 9.26
EC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.26 9.11 0.6 2
Unchecked
CHEMBL612545
 Ki 8.7 8.25 2.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.77 7.77 17.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.55 7.55 28.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.38 7.38 42.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.08 7.08 84.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.42 6.42 380.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.55 nM 9.26 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 1.1 nM 8.96 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 2.0 nM 8.7 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
Unchecked Ki = 16.0 nM 7.8 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 42.0 nM 7.38 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 84.0 nM 7.08 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
5-hydroxytryptamine receptor 2A Ki = 380.0 nM 6.42 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 860.0 nM 6.07 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 5
28248104 10.1021/acs.jmedchem.6b01857 D(3) dopamine receptor 3
28248104 10.1021/acs.jmedchem.6b01857 Unchecked 3
28248104 10.1021/acs.jmedchem.6b01857 D(1A) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 D(4) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine