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Compound Detail

CHEMBL123813

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NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123813
Phase Preclinical
Structure Type MOL
InChI Key NLFAWSYFHOAMBH-DTWKUNHWSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
-2.09
ALogP
4
HBA
1
HBD
104.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N4O4
MW 294.31
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.48

Activity Summary

Ki 8 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL3998
 Ki 10.7 8.715 0.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.02 nM 10.7 Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 nM) ... 9357526
D(2) dopamine receptor Ki = 0.05 nM 10.3 Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 nM) ... 9357526
D(2) dopamine receptor Ki = 0.08 nM 10.1 Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high a... 9357526
D(2) dopamine receptor Ki = 0.19 nM 9.72 Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high ... 9357526
D(2) dopamine receptor Ki = 50.0 nM 7.3 Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low a... 9357526
D(2) dopamine receptor Ki = 56.0 nM 7.25 Inhibitory constant of compound in absence of Gpp(NH)p (Pre treated with 1 nM) c... 9357526
D(2) dopamine receptor Ki = 64.0 nM 7.19 Percentage of receptor in the high affinity form for the compound to Dopamine re... 9357526
D(2) dopamine receptor Ki = 69.0 nM 7.16 Inhibitory constant of compound in absence of Gpp(NH)p calculated for the low af... 9357526

Literature References

PubMed DOI Target Context # Activities
9357526 10.1021/jm970328b D(2) dopamine receptor 20
7966127 10.1021/jm00048a003 D(2) dopamine receptor 8
32686940 10.1021/acs.jmedchem.0c00530 D(2) dopamine receptor 4
7966127 10.1021/jm00048a003 Unchecked 2

Data from ChEMBL 36 via Core Engine