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Compound Detail

CHEMBL4583609

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O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583609
Phase Preclinical
Structure Type MOL
InChI Key DQOGQIXFWPGESA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
6.05
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27Cl2N3OS
MW 488.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

Ki 2 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.36 9.36 0.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.69 5.69 2049.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 210.0 ng.hr.mL-1 Rattus norvegicus
CL 66.11 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 15.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.44 nM 9.36 Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... 31387791
D(2) dopamine receptor Ki = 2049.0 nM 5.69 Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan... 31387791

Literature References

PubMed DOI Target Context # Activities
31387791 10.1016/j.bmcl.2019.07.020 ADMET 7
31387791 10.1016/j.bmcl.2019.07.020 D(3) dopamine receptor 3
31387791 10.1016/j.bmcl.2019.07.020 D(2) dopamine receptor 1
31387791 10.1016/j.bmcl.2019.07.020 Unchecked 1
31387791 10.1016/j.bmcl.2019.07.020 D(1A) dopamine receptor 1
31387791 10.1016/j.bmcl.2019.07.020 D(4) dopamine receptor 1
31387791 10.1016/j.bmcl.2019.07.020 D(1B) dopamine receptor 1
31387791 10.1016/j.bmcl.2019.07.020 Cytochrome P450 2D6 1
31387791 10.1016/j.bmcl.2019.07.020 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine