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Compound Detail

CHEMBL119191

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C1=C(c2ccccc2)CC(CN2CCN(c3ncccn3)CC2)CC1

Basic Information

ChEMBL ID CHEMBL119191
Phase Preclinical
Structure Type MOL
InChI Key LZUOLMQBKILJRQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
3.48
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4
MW 334.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
IC50 6.45 6.45 354.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 354.0 nM 6.45 In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat stri... 7932581

Literature References

PubMed DOI Target Context # Activities
7932581 10.1021/jm00047a010 D(2) dopamine receptor 1
7932581 10.1021/jm00047a010 Mus musculus 1

Data from ChEMBL 36 via Core Engine