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Compound Detail

CHEMBL156651

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NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156651
Phase Preclinical
Structure Type MOL
InChI Key KMWWIPJCECUZFY-XSUJLISDSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
-0.35
ALogP
5
HBA
2
HBD
95.7
PSA (Ų)
0.71
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 C16H24N4O3S
MW 352.46
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.10

Activity Summary

Ki 8 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 10.3 8.3675 0.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.05 nM 10.3 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.067 nM 10.17 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.09 nM 10.05 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.196 nM 9.71 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 188.0 nM 6.73 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 190.0 nM 6.72 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 211.0 nM 6.68 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 260.0 nM 6.58 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970

Literature References

PubMed DOI Target Context # Activities
10052970 10.1021/jm980525q D(2) dopamine receptor 20
19271750 10.1021/jm801575w D(2) dopamine receptor 3
10052970 10.1021/jm980525q Rattus norvegicus 1
18052024 10.1021/jm070895r Unchecked 1
36096342 10.1016/j.bmcl.2022.128983 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine