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Compound Detail

CHEMBL4060461

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COc1ccccc1N1CCN(CCCCOc2ccn3ncc(/C=N/O)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060461
Phase Preclinical
Structure Type MOL
InChI Key BZCYPHOOPXOADD-XIEYBQDHSA-N
6
Targets
38
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.13
ALogP
8
HBA
1
HBD
74.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N5O3
MW 423.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

EC50 22 meas. best 9.13
Ki 16 meas. best 10.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 10.03 9.4725 0.1 4
Unchecked
CHEMBL612545
 Ki 9.21 8.6875 0.6 4
D(4) dopamine receptor
CHEMBL219
 Ki 9.14 8.98 0.7 2
D(2) dopamine receptor
CHEMBL217
 EC50 9.13 8.1422 0.7 18
D(3) dopamine receptor
CHEMBL234
 Ki 8.48 8.415 3.3 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.75 7.5675 18.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.04 7.02 91.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.15 6.11 710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.094 nM 10.03 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 0.16 nM 9.8 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 0.62 nM 9.21 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
Unchecked Ki = 0.7 nM 9.15 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor Ki = 0.72 nM 9.14 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(4) dopamine receptor Ki = 0.73 nM 9.14 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 0.7413 nM 9.13 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 0.74 nM 9.13 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor Ki = 1.2 nM 8.92 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 1.8 nM 8.74 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 2.0 nM 8.7 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 2.1 nM 8.68 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 2.5 nM 8.6 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor Ki = 3.3 nM 8.48 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 3.4 nM 8.47 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 3.388 nM 8.47 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 3.7 nM 8.43 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor Ki = 4.5 nM 8.35 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 5.0 nM 8.3 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 57
28248104 10.1021/acs.jmedchem.6b01857 D(3) dopamine receptor 9
28248104 10.1021/acs.jmedchem.6b01857 Rattus norvegicus 7
28248104 10.1021/acs.jmedchem.6b01857 Unchecked 4
28248104 10.1021/acs.jmedchem.6b01857 D(1A) dopamine receptor 2
28248104 10.1021/acs.jmedchem.6b01857 D(4) dopamine receptor 2
28248104 10.1021/acs.jmedchem.6b01857 5-hydroxytryptamine receptor 2A 2
28248104 10.1021/acs.jmedchem.6b01857 HEK-293T 1

Data from ChEMBL 36 via Core Engine