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Compound Detail

CHEMBL193708

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Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)=C(NCCN3CCN(c4ccccc4)CC3)NC1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193708
Phase Preclinical
Structure Type MOL
InChI Key DEBXEQZWLYNZLP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.4
MW (Da)
0.18
ALogP
10
HBA
3
HBD
89.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29BrN8O2
MW 517.43
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

Ki 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1258.93 nM 5.9 Binding affinity of compound towards dopamine receptor D2 was determined 15808487

Literature References

PubMed DOI Target Context # Activities
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 1

Data from ChEMBL 36 via Core Engine