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Compound Detail

CHEMBL5199815

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

Basic Information

ChEMBL ID CHEMBL5199815
Phase Preclinical
Structure Type MOL
InChI Key LXSHWRWEVGDSGN-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
5.06
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.70
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2FN2O2
MW 425.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.03

Activity Summary

Ki 6 meas. best 7.01
IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.01 7.01 97.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.36 6.36 436.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.36 6.36 436.5 3
D(3) dopamine receptor
CHEMBL234
 Ki 5.63 5.63 2358.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 97.0 nM 7.01 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 97.72 nM 7.01 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor IC50 = 436.52 nM 6.36 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 440.7 nM 6.36 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 441.0 nM 6.36 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 436.52 nM 6.36 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(3) dopamine receptor Ki = 2358.9 nM 5.63 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 35151866

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine