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Compound Detail

CHEMBL5204764

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Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(F)c(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204764
Phase Preclinical
Structure Type MOL
InChI Key NXHYXFTYHKKMBV-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
11
PK Parameters
13
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.55
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClF2N2O2
MW 408.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.13

Activity Summary

Ki 8 meas. best 6.88
IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.88 6.88 131.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.52 6.52 302.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.52 6.52 299.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.52 6.52 299.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.61 5.61 2463.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 747.0 ng.hr.mL-1 Rattus norvegicus
CL 144.7 mL.min-1.kg-1 Homo sapiens
CL 287.1 mL.min-1.kg-1 Mus musculus
CL 22.0 mL.min-1.kg-1 Rattus norvegicus
CL 144.7 mL.min-1.kg-1 Homo sapiens
CL 287.1 mL.min-1.kg-1 Mus musculus
Fu 0.003 - Homo sapiens
Fu 0.015 - Mus musculus
Fu 0.003 - Homo sapiens
Fu 0.015 - Mus musculus
T1/2 4.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 131.0 nM 6.88 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 131.83 nM 6.88 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor IC50 = 302.0 nM 6.52 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 299.4 nM 6.52 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 299.0 nM 6.52 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 302.0 nM 6.52 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
Sigma intracellular receptor 2 Ki = 299.0 nM 6.52 Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... 36283180
D(3) dopamine receptor Ki = 2463.8 nM 5.61 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 35151866
D(3) dopamine receptor Ki = 2463.0 nM 5.61 Displacement of [3H]N-methylspiperone from D3 receptor in HEK293 cell membrane a... 36283180

Literature References

PubMed DOI Target Context # Activities
35151866 10.1016/j.bmcl.2022.128615 ADMET 12
36283180 10.1016/j.ejmech.2022.114840 ADMET 4
35151866 10.1016/j.bmcl.2022.128615 D(4) dopamine receptor 2
35151866 10.1016/j.bmcl.2022.128615 D(3) dopamine receptor 2
36283180 10.1016/j.ejmech.2022.114840 Sigma non-opioid intracellular receptor 1 2
36283180 10.1016/j.ejmech.2022.114840 D(4) dopamine receptor 2
35151866 10.1016/j.bmcl.2022.128615 D(1A) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(2) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(1B) dopamine receptor 1
36283180 10.1016/j.ejmech.2022.114840 Sigma intracellular receptor 2 1
36283180 10.1016/j.ejmech.2022.114840 D(3) dopamine receptor 1
36283180 10.1016/j.ejmech.2022.114840 D(1B) dopamine receptor 1
36283180 10.1016/j.ejmech.2022.114840 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine