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Compound Detail

CHEMBL71600

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CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3ccoc23)C1

Basic Information

ChEMBL ID CHEMBL71600
Phase Preclinical
Structure Type MOL
InChI Key RUSANBIFMAXXSJ-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
4.41
ALogP
3
HBA
1
HBD
36.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClNO2
MW 327.81
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.57

Activity Summary

Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
Ki 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 6.0 nM 8.22 Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1 1973733

Literature References

PubMed DOI Target Context # Activities
1973733 10.1021/jm00170a025 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine