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Compound Detail

CHEMBL561622

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Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561622
Phase Preclinical
Structure Type MOL
InChI Key JSGXAYKHXNUQAX-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
4.52
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.56
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 C22H27ClN4
MW 382.94
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.70

Activity Summary

Ki 12 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.34 7.34 46.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.8 6.73 160.0 2
Unchecked
CHEMBL612545
 Ki 6.77 6.2975 170.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 6.66 6.21 220.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 46.0 nM 7.34 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 19606869
D(2) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed ... 19606869
Unchecked Ki = 170.0 nM 6.77 Displacement of [3H]spiperone from human cloned dopamine D2L receptor H6.55A mut... 19606869
D(3) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]spiperone from wild type human cloned dopamine D3 receptor e... 19606869
D(2) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]spiperone from wild type human cloned dopamine D2L receptor ... 19606869
D(3) dopamine receptor Ki = 370.0 nM 6.43 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 19606869
Unchecked Ki = 470.0 nM 6.33 Displacement of [3H]spiperone from human cloned dopamine D2L receptor V2.61F/FV3... 19606869
D(3) dopamine receptor Ki = 530.0 nM 6.28 Displacement of [3H]spiperone from human cloned dopamine D3 receptor FV3.28,3.29... 19606869
Unchecked Ki = 740.0 nM 6.13 Displacement of [3H]spiperone from human cloned dopamine D2L receptor V2.61F mut... 19606869
D(3) dopamine receptor Ki = 1100.0 nM 5.96 Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F/FV3.... 19606869
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]spiperone from human cloned dopamine D2L receptor FV3.28,3.2... 19606869
D(3) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F muta... 19606869

Literature References

PubMed DOI Target Context # Activities
19606869 10.1021/jm900690y Unchecked 13
19606869 10.1021/jm900690y D(3) dopamine receptor 5
19606869 10.1021/jm900690y D(2) dopamine receptor 2
19606869 10.1021/jm900690y Dopamine receptors; D3 & D4 1
19606869 10.1021/jm900690y D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine