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Compound Detail

CHEMBL194276

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COc1ccccc1N1CCN(CCNC2=CCN3c4c(n(C)c(=O)n(C)c4=O)NC3N2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194276
Phase Preclinical
Structure Type MOL
InChI Key BKDZNGWWBJNFSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
-0.54
ALogP
11
HBA
3
HBD
99.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N8O3
MW 468.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.95

Activity Summary

Ki 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.88 5.88 1318.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1318.26 nM 5.88 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