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Compound Detail

CHEMBL107742

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Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107742
Phase Preclinical
Structure Type MOL
InChI Key BKDQVRCFIJMWOR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.09
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O
MW 363.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

Ki 5 meas. best 8.52
IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 IC50 8.52 8.52 3.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.52 8.335 3.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.79 140.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 6.73 6.73 188.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.9 5.9 1257.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 5.9 5.9 1257.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor IC50 = 3.0 nM 8.52 Inhibitory concentration against dopamine receptor D4 16220969
D(4) dopamine receptor Ki = 3.0 nM 8.52 Binding affinity towards human dopamine D4 receptor was determined via standard ... 12372512
D(4) dopamine receptor Ki = 7.0 nM 8.15 Dopamine D4 receptor functional activity was assessed via inhibition of quinpiro... 12372512
D(2) dopamine receptor Ki = 140.0 nM 6.85 Dopamine D2 receptor functional activity was assessed via inhibition of forskoli... 12372512
D(2) dopamine receptor IC50 = 188.0 nM 6.73 Inhibitory concentration against dopamine receptor D2 16220969
D(2) dopamine receptor Ki = 188.0 nM 6.73 Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a rad... 12372512
Adrenergic receptor alpha-1 IC50 = 1257.0 nM 5.9 Inhibitory concentration against alpha adrenergic receptor 16220969
Adrenergic receptor alpha-1 Ki = 1257.0 nM 5.9 Binding affinity towards Alpha-1 adrenergic receptor via standard competitive di... 12372512

Literature References

PubMed DOI Target Context # Activities
12372512 10.1016/s0960-894x(02)00655-8 D(2) dopamine receptor 2
12372512 10.1016/s0960-894x(02)00655-8 D(4) dopamine receptor 2
12372512 10.1016/s0960-894x(02)00655-8 Adrenergic receptor alpha-1 1
16220969 10.1021/jm058225d D(4) dopamine receptor 1
16220969 10.1021/jm058225d D(2) dopamine receptor 1
16220969 10.1021/jm058225d Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine