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Compound Detail

CHEMBL310843

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Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310843
Phase Preclinical
Structure Type MOL
InChI Key DTRXURJDKOYCCD-UHFFFAOYSA-N
8
Targets
60
Activities
2
Assay Types
0
PK Parameters
20
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 -2.04

Activity Summary

Ki 59 meas. best 8.66
EC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.66 8.5789 2.2 9
Unchecked
CHEMBL612545
 Ki 8.66 6.5315 2.2 13
D(3) dopamine receptor
CHEMBL234
 Ki 7.34 5.5635 46.0 17
D(4) dopamine receptor
CHEMBL219
 EC50 6.81 6.81 154.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.05 6.05 900.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.88 5.3743 1310.0 14
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.26 5.26 5500.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.26 5.26 5500.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.26 5.26 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.2 nM 8.66 Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spip... 11495580
D(4) dopamine receptor Ki = 2.2 nM 8.66 Binding affinity for Dopamine receptor D4 15689154
D(4) dopamine receptor Ki = 2.188 nM 8.66 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(4) dopamine receptor Ki = 2.2 nM 8.66 Binding affinity to human dopamine D4.4 receptor 18164618
Unchecked Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
D(4) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 19606869
Unchecked Ki = 2.2 nM 8.66 Inhibition of human dopamine D4.4 receptor 28489950
D(4) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
D(4) dopamine receptor Ki = 2.7 nM 8.57 Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displaceme... 15084133
D(4) dopamine receptor Ki = 3.1 nM 8.51 Binding affinity to human dopamine D4 receptor by radioligand binding assay 23920439
D(4) dopamine receptor Ki = 6.8 nM 8.17 Displacement of [3H]spiperone from wild type human cloned dopamine D4 receptor e... 19606869
D(3) dopamine receptor Ki = 46.0 nM 7.34 Displacement of [3H]spiperone from human cloned dopamine D3 receptor H6.55A muta... 19606869
Unchecked Ki = 66.0 nM 7.18 Displacement of [3H]spiperone from human cloned dopamine D2L receptor V2.61F/FV3... 19606869
D(3) dopamine receptor Ki = 76.0 nM 7.12 Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F/FV3.... 19606869
D(4) dopamine receptor EC50 = 154.0 nM 6.81 Effective concentration against human Dopamine receptor D4 15084133
Unchecked Ki = 270.0 nM 6.57 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
Unchecked Ki = 270.0 nM 6.57 Displacement of [3H]prazosin from pig cortical membrane adrenergic alpha-1 recep... 18164618
Unchecked Ki = 300.0 nM 6.52 Displacement of [3H]spiperone from human cloned dopamine D2L receptor FV3.28,3.2... 19606869
Unchecked Ki = 320.0 nM 6.5 Displacement of [3H]spiperone from human cloned dopamine D2L receptor H6.55A mut... 19606869
D(3) dopamine receptor Ki = 730.0 nM 6.14 Displacement of [3H]spiperone from human cloned dopamine D3 receptor FV3.28,3.29... 19606869

Literature References

PubMed DOI Target Context # Activities
19606869 10.1021/jm900690y Unchecked 28
19606869 10.1021/jm900690y D(3) dopamine receptor 9
18307287 10.1021/jm701375u Unchecked 8
19606869 10.1021/jm900690y D(2) dopamine receptor 3
15084133 10.1021/jm0305669 D(4) dopamine receptor 3
11495580 10.1021/jm015522j D(2) dopamine receptor 2
18164618 10.1016/j.bmcl.2007.12.026 Unchecked 2
18307287 10.1021/jm701375u D(2) dopamine receptor 2
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 2
23920439 10.1016/j.bmcl.2013.07.033 D(4) dopamine receptor 2
19606869 10.1021/jm900690y D(4) dopamine receptor 2
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
11312915 10.1021/jm001055e D(4) dopamine receptor 1
15084133 10.1021/jm0305669 Dopamine receptors; D2 & D4 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1
11495580 10.1021/jm015522j Homo sapiens 1
11495580 10.1021/jm015522j D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine