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Compound Detail

CHEMBL88937

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Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88937
Phase Preclinical
Structure Type MOL
InChI Key UJBREZBVTYQLHJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.31
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN4
MW 326.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.01

Activity Summary

Ki 8 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 5.89 5.89 1300.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.0 5.0 10000.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.75 4.75 18000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.51 4.3967 31000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1300.0 nM 5.89 Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spip... 11495580
D(4) dopamine receptor Ki = 1300.0 nM 5.89 Binding affinity for Dopamine receptor D4 15689154
D(3) dopamine receptor Ki = 10000.0 nM 5.0 Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone 11495580
D(3) dopamine receptor Ki = 10000.0 nM 5.0 Binding affinity for human dopamine receptor D3 15689154
D(1A) dopamine receptor Ki = 18000.0 nM 4.75 Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390 11495580
D(2) dopamine receptor Ki = 31000.0 nM 4.51 Binding affinity against dopamine receptor D2L using radioligand [3H]-spiperone 11495580
D(2) dopamine receptor Ki = 31000.0 nM 4.51 Binding affinity for human dopamine receptor D2 long 15689154
D(2) dopamine receptor Ki = 67000.0 nM 4.17 Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone 11495580

Literature References

PubMed DOI Target Context # Activities
11495580 10.1021/jm015522j D(2) dopamine receptor 2
11495580 10.1021/jm015522j D(1A) dopamine receptor 1
11495580 10.1021/jm015522j D(3) dopamine receptor 1
11495580 10.1021/jm015522j D(4) dopamine receptor 1
15689154 10.1021/jm049612a D(2) dopamine receptor 1
15689154 10.1021/jm049612a D(3) dopamine receptor 1
15689154 10.1021/jm049612a D(4) dopamine receptor 1
15689154 10.1021/jm049612a Dopamine receptors; D2 & D3 1
15689154 10.1021/jm049612a Dopamine receptors; D2 & D4 1
15689154 10.1021/jm049612a Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine