Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL90882

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90882
Phase Preclinical
Structure Type MOL
InChI Key OTKUTGIVEREJLL-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
4.19
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN2O
MW 326.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

Ki 9 meas. best 9.27
IC50 3 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.27 9.27 0.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.6 8.6 2.5 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.52 8.52 3.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 8.52 8.52 3.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.14 8.14 7.3 1
Dopamine receptor
CHEMBL2093868
 IC50 7.57 7.57 27.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.08 7.08 84.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.69 5.69 2027.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.54 nM 9.27 Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran... 8064797
D(4) dopamine receptor Ki = 0.54 nM 9.27 Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in C... 7861418
D(2) dopamine receptor Ki = 2.5 nM 8.6 Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans... 8064797
D(2) dopamine receptor Ki = 2.5 nM 8.6 Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in ... 7861418
5-hydroxytryptamine receptor 2A Ki = 3.0 nM 8.52 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
5-hydroxytryptamine receptor 2C Ki = 3.0 nM 8.52 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
5-hydroxytryptamine receptor 2A Ki = 3.0 nM 8.52 Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... 7861418
5-hydroxytryptamine receptor 2C Ki = 3.0 nM 8.52 Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... 7861418
NON-PROTEIN TARGET IC50 = 7.3 nM 8.14 Tested in vitro for its ability to displace 3[H] clozapine from non-muscarinic r... 7108902
Dopamine receptor IC50 = 27.0 nM 7.57 Displacement of 3[H]spiroperidol from Dopamine receptor in rat brain 7108902
Serotonin 3 (5-HT3) receptor Ki = 84.0 nM 7.08 Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr... 8064797
Muscarinic acetylcholine receptor IC50 = 2027.0 nM 5.69 Tested in vitro for its ability to displace 3[H] clozapine from Muscarinic acety... 7108902

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
8064797 10.1021/jm00043a008 Unchecked 2
7861418 10.1021/jm00004a016 D(2) dopamine receptor 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
16854056 10.1021/jm051008s Histamine H4 receptor 1
7861418 10.1021/jm00004a016 Unchecked 1
7861418 10.1021/jm00004a016 Dopamine receptors; D2 & D4 1
7861418 10.1021/jm00004a016 5-hydroxytryptamine receptor 2C 1
7861418 10.1021/jm00004a016 5-hydroxytryptamine receptor 2A 1
7861418 10.1021/jm00004a016 D(4) dopamine receptor 1
7108902 10.1021/jm00349a018 Muscarinic acetylcholine receptor 1
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 1
8064797 10.1021/jm00043a008 Serotonin 3 (5-HT3) receptor 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2C 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2A 1
8064797 10.1021/jm00043a008 D(4) dopamine receptor 1
8064797 10.1021/jm00043a008 D(2) dopamine receptor 1
7108902 10.1021/jm00349a018 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine