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Compound Detail

CHEMBL139600

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

Basic Information

ChEMBL ID CHEMBL139600
Phase Preclinical
Structure Type MOL
InChI Key KQJHXQUMRFPEBH-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.07
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.54
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 C24H31N5O2
MW 421.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.70

Activity Summary

Ki 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.15 7.6975 7.1 4
D(3) dopamine receptor
CHEMBL234
 Ki 7.19 7.19 64.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.17 7.17 67.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.89 6.89 130.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 7.1 nM 8.15 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 25.0 nM 7.6 Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displ... 12361386
D(2) dopamine receptor Ki = 30.0 nM 7.52 Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displa... 12361386
D(2) dopamine receptor Ki = 30.2 nM 7.52 Binding affinity to dopamine D2 17266201
D(3) dopamine receptor Ki = 64.0 nM 7.19 Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement. 12361386
D(3) dopamine receptor Ki = 64.57 nM 7.19 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(4) dopamine receptor Ki = 68.0 nM 7.17 Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement. 12361386
D(4) dopamine receptor Ki = 67.61 nM 7.17 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
5-hydroxytryptamine receptor 2A Ki = 130.0 nM 6.89 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(1A) dopamine receptor Ki = 1100.0 nM 5.96 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
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
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 D(2) 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
26299826 10.1016/j.bmc.2015.07.050 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine