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Compound Detail

CHEMBL3793910

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COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793910
Phase Preclinical
Structure Type MOL
InChI Key XOWMGFHACPEJCJ-KRWDZBQOSA-N
3
Targets
10
Activities
2
Assay Types
8
PK Parameters
19
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.11
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22FNO3
MW 331.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.47

Activity Summary

Ki 7 meas. best 8.3
IC50 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 IC50 8.3 7.775 5.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.3 8.17 5.0 4
Unchecked
CHEMBL612545
 Ki 7.84 7.84 14.3 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.39 7.39 40.7 2
Unchecked
CHEMBL612545
 IC50 7.25 7.25 56.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 71.9 mL.min-1.kg-1 Homo sapiens
CL 2128.0 mL.min-1.kg-1 Rattus norvegicus
CL 71.9 mL.min-1.kg-1 Homo sapiens
CL 2128.0 mL.min-1.kg-1 Mus musculus
Fu 0.031 - Homo sapiens
Fu 0.037 - Rattus norvegicus
Fu 0.031 - Homo sapiens
Fu 0.037 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor IC50 = 5.012 nM 8.3 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 5.0 nM 8.3 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 5.012 nM 8.3 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 5.8 nM 8.24 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 14.3 nM 7.84 Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expre... 27080176
Unchecked Ki = 14.3 nM 7.84 Displacement of [3H]Spiperone from recombinant human Dopamine D4.4 receptor expr... 28327307
Sigma non-opioid intracellular receptor 1 Ki = 41.0 nM 7.39 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 40.74 nM 7.39 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor IC50 = 56.0 nM 7.25 Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expre... 27080176
Unchecked IC50 = 56.0 nM 7.25 Displacement of [3H]Spiperone from recombinant human Dopamine D4.4 receptor expr... 28327307

Literature References

PubMed DOI Target Context # Activities
35151866 10.1016/j.bmcl.2022.128615 ADMET 4
36283180 10.1016/j.ejmech.2022.114840 D(4) dopamine receptor 2
27080176 10.1016/j.bmcl.2016.03.102 D(2) dopamine receptor 2
36283180 10.1016/j.ejmech.2022.114840 Sigma non-opioid intracellular receptor 1 2
27080176 10.1016/j.bmcl.2016.03.102 Liver microsome 2
27080176 10.1016/j.bmcl.2016.03.102 Plasma 2
27080176 10.1016/j.bmcl.2016.03.102 D(4) dopamine receptor 2
28327307 10.1016/j.bmcl.2016.10.049 Unchecked 2
35151866 10.1016/j.bmcl.2022.128615 D(4) dopamine receptor 2
27080176 10.1016/j.bmcl.2016.03.102 ADMET 1
35151866 10.1016/j.bmcl.2022.128615 D(1B) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(3) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(2) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(1A) dopamine receptor 1
27080176 10.1016/j.bmcl.2016.03.102 Brain 1
27080176 10.1016/j.bmcl.2016.03.102 Molecular identity unknown 1
27080176 10.1016/j.bmcl.2016.03.102 D(1B) dopamine receptor 1
27080176 10.1016/j.bmcl.2016.03.102 D(3) dopamine receptor 1
27080176 10.1016/j.bmcl.2016.03.102 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine