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Compound Detail

CHEMBL1160787

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Oc1cc2c(c(Cl)c1O)CCNC[C@@H]2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160787
Phase Preclinical
Structure Type MOL
InChI Key GHWJEDJMOVUXEC-CYBMUJFWSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

289.8
MW (Da)
3.03
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClNO2
MW 289.76
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.75

Activity Summary

Kd 6 meas. best 5.52
EC50 2 meas. best 8.7
Ki 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 EC50 8.7 8.29 2.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.52 7.52 30.0 1
D(2) dopamine receptor
CHEMBL339
 Kd 5.52 5.205 3000.0 6
D(2) dopamine receptor
CHEMBL217
 Ki 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor EC50 = 2.0 nM 8.7 Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed... 29939744
D(1A) dopamine receptor EC50 = 13.2 nM 7.88 Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed... 29939744
D(1A) dopamine receptor Ki = 30.0 nM 7.52 Affinity towards Dopamine receptor D1 9784114
D(2) dopamine receptor Kd = 3000.0 nM 5.52 In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membrane... 10956209
D(2) dopamine receptor Kd = 3000.0 nM 5.52 In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membrane... 10956209
D(2) dopamine receptor Kd = 3000.0 nM 5.52 In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor Ki = 8000.0 nM 5.1 Affinity towards Dopamine receptor D2 9784114
D(2) dopamine receptor Kd = 13000.0 nM 4.89 In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor Kd = 13000.0 nM 4.89 In vitro affinity at mutant D2 receptor (S193A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor Kd = 13000.0 nM 4.89 In vitro affinity at mutant D2 receptor (S193A) in C6 (glioma) cell membranes. 10956209

Literature References

PubMed DOI Target Context # Activities
10956209 10.1021/jm990526y D(2) dopamine receptor 6
29939744 10.1021/acs.jmedchem.8b00435 D(1A) dopamine receptor 4
9784114 10.1021/jm9800292 D(1A) dopamine receptor 1
9784114 10.1021/jm9800292 D(2) dopamine receptor 1
30431269 10.1021/acs.jmedchem.8b01622 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine