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Compound Detail

CHEMBL5172055

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Cc1cc(NC(=O)CN2CCC(OCc3ccc(F)c(F)c3)CC2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172055
Phase Preclinical
Structure Type MOL
InChI Key ZMDOBTILJRLEOG-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.03
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N2O2
MW 392.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.02

Activity Summary

Ki 6 meas. best 7.09
IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.09 7.09 81.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.92 6.92 120.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.92 6.92 120.2 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.91 6.91 123.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 49.5 mL.min-1.kg-1 Homo sapiens
CL 306.2 mL.min-1.kg-1 Mus musculus
CL 49.5 mL.min-1.kg-1 Homo sapiens
CL 306.2 mL.min-1.kg-1 Mus musculus
Fu 0.005 - Homo sapiens
Fu 0.005 - Homo sapiens
Fu - - 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 = 81.0 nM 7.09 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 81.28 nM 7.09 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor IC50 = 120.23 nM 6.92 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 120.9 nM 6.92 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 121.0 nM 6.92 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 120.23 nM 6.92 Displacement of [3H]N-methylspiperone from D4 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

Literature References

PubMed DOI Target Context # Activities
35151866 10.1016/j.bmcl.2022.128615 ADMET 4
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