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Compound Detail

CHEMBL612083

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CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL612083
Phase Preclinical
Structure Type MOL
InChI Key DEYFWGXTPWNADC-IBGZPJMESA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.20
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO
MW 309.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

Kd 4 meas. best 8.0
Ki 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.68 8.19 2.1 2
D(2) dopamine receptor
CHEMBL339
 Kd 8.0 7.61 10.0 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.64 6.28 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 2.1 nM 8.68 Binding affinity against dopamine receptor D2 by using [3H]spiperone as radiolig... 1956042
D(2) dopamine receptor Kd = 10.0 nM 8.0 In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membrane... 10956209
D(2) dopamine receptor Kd = 12.0 nM 7.92 In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor Ki = 20.0 nM 7.7 Affinity towards Dopamine receptor D2 9784114
D(2) dopamine receptor Kd = 34.0 nM 7.47 In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor Kd = 90.0 nM 7.05 In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. 10956209
D(1A) dopamine receptor Ki = 230.0 nM 6.64 Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radiol... 1956042
D(1A) dopamine receptor Ki = 1200.0 nM 5.92 Affinity towards Dopamine receptor D1 9784114

Literature References

PubMed DOI Target Context # Activities
10956209 10.1021/jm990526y D(2) dopamine receptor 4
9784114 10.1021/jm9800292 D(1A) dopamine receptor 1
9784114 10.1021/jm9800292 D(2) dopamine receptor 1
1956042 10.1021/jm00115a012 D(1A) dopamine receptor 1
1956042 10.1021/jm00115a012 D(2) dopamine receptor 1
1956042 10.1021/jm00115a012 Dopamine D1 and D2 receptor 1

Data from ChEMBL 36 via Core Engine