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Compound Detail

CHEMBL140612

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

Basic Information

ChEMBL ID CHEMBL140612
Phase Preclinical
Structure Type MOL
InChI Key OLKYYLJXZLWORJ-UHFFFAOYSA-N
5
Targets
26
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
2.29
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.62
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 C22H27N5O2
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

Ki 26 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.8 7.0043 1.6 7
D(2) dopamine receptor
CHEMBL217
 Ki 8.41 7.86 3.9 5
D(4) dopamine receptor
CHEMBL219
 Ki 7.85 7.65 14.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.8 6.736 16.0 10
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from human cloned dopamine D2L receptor H6.55F mut... 19606869
D(2) dopamine receptor Ki = 3.9 nM 8.41 Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displ... 12361386
D(2) dopamine receptor Ki = 11.0 nM 7.96 Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displa... 12361386
D(2) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed ... 19606869
D(2) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]spiperone from wild type human cloned dopamine D2L receptor ... 19606869
D(4) dopamine receptor Ki = 14.0 nM 7.85 Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement. 12361386
D(4) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 19606869
D(3) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]spiperone from human cloned dopamine D3 receptor H6.55A muta... 19606869
D(3) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]spiperone from human cloned dopamine D3 receptor V180E/S182I... 19606869
Unchecked Ki = 52.0 nM 7.28 Displacement of [3H]spiperone from human cloned dopamine D2L receptor D3.32E mut... 19606869
D(4) dopamine receptor Ki = 56.0 nM 7.25 Displacement of [3H]spiperone from wild type human cloned dopamine D4 receptor e... 19606869
D(3) dopamine receptor Ki = 69.0 nM 7.16 Displacement of [3H]spiperone from wild type human cloned dopamine D3 receptor e... 19606869
Unchecked Ki = 81.0 nM 7.09 Displacement of [3H]spiperone from human cloned dopamine D2L receptor H6.55A mut... 19606869
D(2) dopamine receptor Ki = 83.0 nM 7.08 Displacement of [3H]spiperone from human cloned dopamine D2L receptor E181V/I183... 19606869
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]spiperone from human cloned dopamine D2L receptor V2.61F/FV3... 19606869
D(3) dopamine receptor Ki = 150.0 nM 6.82 Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement. 12361386
D(3) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 19606869
D(3) dopamine receptor Ki = 320.0 nM 6.5 Displacement of [3H]spiperone from human cloned dopamine D3 receptor D3.32E muta... 19606869
D(3) dopamine receptor Ki = 390.0 nM 6.41 Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F muta... 19606869
Unchecked Ki = 390.0 nM 6.41 Displacement of [3H]spiperone from human cloned dopamine D2L receptor FV3.28,3.2... 19606869

Literature References

PubMed DOI Target Context # Activities
19606869 10.1021/jm900690y Unchecked 24
19606869 10.1021/jm900690y D(3) dopamine receptor 9
19606869 10.1021/jm900690y D(2) dopamine receptor 3
12361386 10.1021/jm025558r D(2) dopamine receptor 2
12361386 10.1021/jm025558r Dopamine receptors; D2 & D3 2
19606869 10.1021/jm900690y D(4) dopamine receptor 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 Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1
19606869 10.1021/jm900690y Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine