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Compound Detail

CHEMBL353335

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Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353335
Phase Preclinical
Structure Type MOL
InChI Key GHWJEDJMOVUXEC-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
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

EC50 6 meas. best 8.85
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1B) dopamine receptor
CHEMBL1850
 EC50 8.85 8.85 1.4 1
D(1A) dopamine receptor
CHEMBL2056
 EC50 8.33 6.385 4.7 4
Rattus norvegicus
CHEMBL376
 EC50 8.0 8.0 10.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1B) dopamine receptor EC50 = 1.4 nM 8.85 Agonist activity at D5R (unknown origin) expressed in HEK293 cells assessed as e... 31098001
D(1A) dopamine receptor EC50 = 4.7 nM 8.33 Agonist activity at wild type human D1R expressed in HEK293 cells assessed as ef... 31098001
Rattus norvegicus EC50 = 10.0 nM 8.0 Central dopaminergic activity was determined by testing compound for dopamine ag... 7411552
D(1A) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell ... 31098001
D(1A) dopamine receptor EC50 = 360.0 nM 6.44 Agonist activity at wild type human D1R expressed in HEK293 cells assessed as ef... 31098001
D(1A) dopamine receptor EC50 = 1778.0 nM 5.75 Agonist activity at N-terminal Flag epitope tagged human dopamine D1 receptor ex... 37421373
D(1A) dopamine receptor EC50 = 9500.0 nM 5.02 Agonist activity at recombinant human D1 receptor expressed in CHOK1 cells asses... 31021617

Literature References

PubMed DOI Target Context # Activities
31098001 10.1021/acsmedchemlett.9b00050 D(1A) dopamine receptor 6
7411552 10.1021/jm00183a001 Unchecked 3
7411552 10.1021/jm00183a001 Rattus norvegicus 3
7411552 10.1021/jm00183a001 Canis familiaris 2
31098001 10.1021/acsmedchemlett.9b00050 D(2) dopamine receptor 2
31098001 10.1021/acsmedchemlett.9b00050 D(4) dopamine receptor 2
31098001 10.1021/acsmedchemlett.9b00050 D(1B) dopamine receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
31021617 10.1021/acs.jmedchem.9b00412 D(1A) dopamine receptor 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
37421373 10.1021/acs.jmedchem.3c00976 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine