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Compound Detail

CHEMBL607228

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NC(=O)[C@H]1CS[C@@H]2C[C@@H](N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607228
Phase Preclinical
Structure Type MOL
InChI Key CKWXMNDKAZLYMW-YSSBGUOXSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
-1.65
ALogP
5
HBA
1
HBD
104.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O4S
MW 338.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.03

Activity Summary

Ki 8 meas. best 10.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL3998
 Ki 10.18 8.45 0.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.066 nM 10.18 Percentage of receptor in the low affinity form for the compound to Dopamine rec... 9357526
D(2) dopamine receptor Ki = 0.067 nM 10.17 Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 100 nM... 9357526
D(2) dopamine receptor Ki = 0.098 nM 10.01 Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high a... 9357526
D(2) dopamine receptor Ki = 0.14 nM 9.85 Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high ... 9357526
D(2) dopamine receptor Ki = 106.0 nM 6.97 Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 100 nM... 9357526
D(2) dopamine receptor Ki = 122.0 nM 6.91 Inhibitory constant of compound in absence of Gpp(NH)p (Pre treated with 100 nM)... 9357526
D(2) dopamine receptor Ki = 171.0 nM 6.77 Inhibitory constant of compound in absence of Gpp(NH)p calculated for the low af... 9357526
D(2) dopamine receptor Ki = 183.0 nM 6.74 Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low a... 9357526

Literature References

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

Data from ChEMBL 36 via Core Engine