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Compound Detail

CHEMBL60706

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CN1CCc2cc(Cl)c(O)cc2C1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60706
Phase Preclinical
Structure Type MOL
InChI Key JHDHNKDQVCVUJN-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
3.82
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.64

Activity Summary

Ki 9 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.9 7.9 12.5 1
D(1A) dopamine receptor
CHEMBL265
 Ki 7.27 7.06 53.2 5
D(2) dopamine receptor
CHEMBL339
 Ki 6.68 6.5867 207.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.5 nM 7.9 Inhibition of dopamine-stimulated adenylate cyclase obtained from rat corpus str... 3050089
D(1A) dopamine receptor Ki = 53.2 nM 7.27 Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM 3050089
D(1A) dopamine receptor Ki = 53.2 nM 7.27 Binding affinity of compound towards dopamine (D1) receptor using [3H]SCH-23390 ... 7996543
D(1A) dopamine receptor Ki = 53.7 nM 7.27 Compound was evaluated for the binding affinity against dopamine (D1) receptor 7996543
D(1A) dopamine receptor Ki = 111.43 nM 6.95 Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal me... 19540762
D(2) dopamine receptor Ki = 207.49 nM 6.68 Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal ... 19540762
D(2) dopamine receptor Ki = 287.0 nM 6.54 Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM 3050089
D(1A) dopamine receptor Ki = 287.0 nM 6.54 Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determin... 7996543
D(2) dopamine receptor Ki = 288.4 nM 6.54 Binding affinity against dopamine (D2) receptor 7996543

Literature References

PubMed DOI Target Context # Activities
7996543 10.1021/jm00051a008 D(1A) dopamine receptor 3
10464009 10.1021/jm980415j D(1A) dopamine receptor 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
19540762 10.1016/j.bmc.2009.05.079 D(1A) dopamine receptor 1
19540762 10.1016/j.bmc.2009.05.079 D(2) dopamine receptor 1
19540762 10.1016/j.bmc.2009.05.079 Unchecked 1
19540762 10.1016/j.bmc.2009.05.079 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine