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Compound Detail

CHEMBL444309

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Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444309
Phase Preclinical
Structure Type MOL
InChI Key QDMAKDIDFJTXEL-UHFFFAOYSA-N
5
Targets
29
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
5.73
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN2O
MW 380.92
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.09

Activity Summary

Ki 29 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.6 8.4263 2.5 8
Unchecked
CHEMBL612545
 Ki 7.26 6.5023 55.0 13
D(3) dopamine receptor
CHEMBL234
 Ki 6.32 6.152 480.0 5
Sodium channel alpha subunits; brain (Types I, II, III)
CHEMBL2095171
 Ki 5.72 5.72 1900.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.75 4.72 17782.8 2

Pharmacokinetic Data

Parameter Value Units Species
F 38.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.5 nM 8.6 Inhibition of human dopamine D4 receptor 28489950
D(4) dopamine receptor Ki = 3.5 nM 8.46 Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably... 10411491
D(4) dopamine receptor Ki = 3.5 nM 8.46 Binding affinity towards human dopamine receptor D4 11170639
D(4) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK29... 8642551
D(4) dopamine receptor Ki = 3.5 nM 8.46 Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor... 9240352
D(4) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]-spiperone from human D4 receptor expressed in HEK293 cells ... 33422983
D(4) dopamine receptor Ki = 5.248 nM 8.28 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor Ki = 5.82 nM 8.23 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
Unchecked Ki = 54.95 nM 7.26 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 59.9 nM 7.22 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 154.88 nM 6.81 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
Unchecked Ki = 162.0 nM 6.79 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
Unchecked Ki = 292.0 nM 6.54 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383
Unchecked Ki = 288.4 nM 6.54 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383
Unchecked Ki = 363.08 nM 6.44 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 381.0 nM 6.42 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 426.58 nM 6.37 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
Unchecked Ki = 436.0 nM 6.36 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
D(3) dopamine receptor Ki = 480.0 nM 6.32 Inhibition of human dopamine D3 receptor 28489950
D(3) dopamine receptor Ki = 770.0 nM 6.11 Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) ... 10411491

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 12
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29051383 10.1126/science.aan5468 D(4) dopamine receptor 2
29051383 10.1126/science.aan5468 D(2) dopamine receptor 2
8642551 10.1021/jm960072u D(4) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(3) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 1
9240352 10.1021/jm970111h D(4) dopamine receptor 1
9240352 10.1021/jm970111h D(3) dopamine receptor 1
9240352 10.1021/jm970111h D(2) dopamine receptor 1
10411491 10.1021/jm991029k D(2) dopamine receptor 1
8642551 10.1021/jm960072u D(3) dopamine receptor 1
8642551 10.1021/jm960072u D(2) dopamine receptor 1
11170639 10.1021/jm0002432 Rattus norvegicus 1
11170639 10.1021/jm0002432 ADMET 1
11170639 10.1021/jm0002432 D(4) dopamine receptor 1
10411491 10.1021/jm991029k Unchecked 1
10411491 10.1021/jm991029k Sodium channel alpha subunits; brain (Types I, II, III) 1
10411491 10.1021/jm991029k D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine