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Compound Detail

CHEMBL156164

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NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156164
Phase Preclinical
Structure Type MOL
InChI Key WAMSRMUXQPANBA-UTEDSILMSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
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 -0.08

Activity Summary

Ki 8 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 10.51 8.445 0.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.031 nM 10.51 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.064 nM 10.19 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.071 nM 10.15 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.122 nM 9.91 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 168.0 nM 6.78 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 196.0 nM 6.71 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 202.0 nM 6.7 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 246.0 nM 6.61 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
10052970 10.1021/jm980525q Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine