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Compound Detail

CHEMBL141845

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

Basic Information

ChEMBL ID CHEMBL141845
Phase Preclinical
Structure Type MOL
InChI Key XJGIQRQUJHWFSC-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
1.89
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.98

Activity Summary

Ki 13 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.17 9.17 0.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.07 6.708 85.0 5
D(3) dopamine receptor
CHEMBL234
 Ki 6.44 6.44 360.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.24 6.24 580.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.67 nM 9.17 Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement. 12361386
D(4) dopamine receptor Ki = 0.67 nM 9.17 Binding affinity for Dopamine receptor D4 15689154
D(4) dopamine receptor Ki = 0.6761 nM 9.17 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(2) dopamine receptor Ki = 85.0 nM 7.07 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 140.0 nM 6.85 Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displ... 12361386
D(2) dopamine receptor Ki = 290.0 nM 6.54 Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displa... 12361386
D(2) dopamine receptor Ki = 290.0 nM 6.54 Binding affinity for human dopamine receptor D2 long 15689154
D(2) dopamine receptor Ki = 288.4 nM 6.54 Binding affinity to dopamine D2 17266201
D(3) dopamine receptor Ki = 360.0 nM 6.44 Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement. 12361386
D(3) dopamine receptor Ki = 360.0 nM 6.44 Binding affinity for human dopamine receptor D3 15689154
D(3) dopamine receptor Ki = 363.08 nM 6.44 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
5-hydroxytryptamine receptor 2A Ki = 580.0 nM 6.24 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(1A) dopamine receptor Ki = 1200.0 nM 5.92 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
26299826 10.1016/j.bmc.2015.07.050 5-hydroxytryptamine receptor 2A 1
12361386 10.1021/jm025558r D(1A) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 D(2) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 Unchecked 1
17266201 10.1021/jm0611152 D(2) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
15689154 10.1021/jm049612a Dopamine receptors; D3 & D4 1
15689154 10.1021/jm049612a Dopamine receptors; D2 & D4 1
15689154 10.1021/jm049612a Dopamine receptors; D2 & D3 1
15689154 10.1021/jm049612a D(4) dopamine receptor 1
15689154 10.1021/jm049612a D(3) dopamine receptor 1
15689154 10.1021/jm049612a D(2) dopamine receptor 1
12361386 10.1021/jm025558r Dopamine receptors; D3 & D4 1
12361386 10.1021/jm025558r D(4) dopamine receptor 1
12361386 10.1021/jm025558r D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine