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Compound Detail

CHEMBL303993

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CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303993
Phase Preclinical
Structure Type MOL
InChI Key AVXGCGYACIYZAR-INIZCTEOSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

273.8
MW (Da)
3.62
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
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 C16H16ClNO
MW 273.76
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.11

Activity Summary

Ki 11 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.18 8.18 6.6 1
D(1A) dopamine receptor
CHEMBL265
 Ki 8.18 7.634 6.6 5
Unchecked
CHEMBL612545
 Ki 8.18 8.18 6.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.73 5.73 1862.1 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.73 5.73 1850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 6.607 nM 8.18 Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390... 2527994
Unchecked Ki = 6.607 nM 8.18 DSAC inhibitory potency obtained by the conversion of [32P]-ATP to [32P]-cAMP 2527994
D(1A) dopamine receptor Ki = 6.6 nM 8.18 Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM 3050089
Unchecked Ki = 6.58 nM 8.18 Inhibition of dopamine-stimulated adenylate cyclase obtained from rat corpus str... 3050089
D(1A) dopamine receptor Ki = 6.6 nM 8.18 Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined... 7996543
D(1A) dopamine receptor Ki = 9.12 nM 8.04 Binding affinity against dopamine receptor D1 7996543
D(1A) dopamine receptor Ki = 9.12 nM 8.04 Binding affinity against dopamine receptor D1 7996543
D(2) dopamine receptor Ki = 1862.09 nM 5.73 Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spip... 2527994
D(2) dopamine receptor Ki = 1850.0 nM 5.73 Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM 3050089
D(1A) dopamine receptor Ki = 1850.0 nM 5.73 Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determin... 7996543
D(2) dopamine receptor Ki = 1862.09 nM 5.73 Compound was evaluated for the binding affinity against dopamine (D1) receptor 7996543

Literature References

PubMed DOI Target Context # Activities
7996543 10.1021/jm00051a008 D(1A) dopamine receptor 4
2527994 10.1021/jm00129a006 D(1A) dopamine receptor 1
2527994 10.1021/jm00129a006 D(2) dopamine receptor 1
2527994 10.1021/jm00129a006 Unchecked 1
3050089 10.1021/jm00118a012 D(1A) dopamine receptor 1
3050089 10.1021/jm00118a012 D(2) dopamine receptor 1
3050089 10.1021/jm00118a012 Unchecked 1
3050089 10.1021/jm00118a012 Dopamine receptors; D1 & D2 1
7996543 10.1021/jm00051a008 D(2) dopamine receptor 1
7996543 10.1021/jm00051a008 Dopamine receptors; D1 & D2 1

Data from ChEMBL 36 via Core Engine