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Compound Detail

CHEMBL2373207

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COc1cccc(C(=O)NCCN2CCN(Cc3ccc(Cl)cc3)CC2)c1.Cl.Cl.O

Basic Information

ChEMBL ID CHEMBL2373207
Phase Preclinical
Structure Type MOL
InChI Key BOCDEVXEPQZDGU-UHFFFAOYSA-N
Parent Compound CHEMBL359051
Active Moiety CHEMBL359051
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
2.90
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30Cl3N3O3
MW 478.85
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
9822559 10.1021/jm981041x D(4) dopamine receptor 1
9822559 10.1021/jm981041x D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine