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Compound Detail

CHEMBL5182191

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COc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182191
Phase Preclinical
Structure Type MOL
InChI Key DICPGMOKBHQFRK-SFHVURJKSA-N
3
Targets
7
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.46
ALogP
3
HBA
0
HBD
21.7
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 C21H25F2NO2
MW 361.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.48

Activity Summary

Ki 6 meas. best 8.63
IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.63 8.625 2.3 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.91 6.91 123.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.87 6.87 134.9 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.87 6.87 134.9 3

Pharmacokinetic Data

Parameter Value Units Species
CL 963.8 mL.min-1.kg-1 Homo sapiens
CL 2400.0 mL.min-1.kg-1 Mus musculus
Fu 0.006 - Homo sapiens
Fu 0.012 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 2.344 nM 8.63 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 2.4 nM 8.62 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma intracellular receptor 2 Ki = 123.0 nM 6.91 Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... 36283180
D(4) dopamine receptor IC50 = 134.9 nM 6.87 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 135.0 nM 6.87 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 135.0 nM 6.87 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 134.9 nM 6.87 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180

Literature References

PubMed DOI Target Context # Activities
36283180 10.1016/j.ejmech.2022.114840 ADMET 4
35151866 10.1016/j.bmcl.2022.128615 D(4) 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(3) 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(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine