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Compound Detail

CHEMBL1598051

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Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1598051
Phase Preclinical
Structure Type MOL
InChI Key NGIYPOKIAWXJRX-UHFFFAOYSA-M
Parent Compound CHEMBL1314147
Active Moiety CHEMBL1314147
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.83
ALogP
2
HBA
0
HBD
9.0
PSA (Ų)
0.40
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 C21H20IN2PS
MW 490.35
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.25

Activity Summary

IC50 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide S receptor
CHEMBL5162
 IC50 7.52 6.7867 30.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide S receptor IC50 = 30.0 nM 7.52 Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... 24171469
Neuropeptide S receptor IC50 = 51.0 nM 7.29 Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... 24171469
Neuropeptide S receptor IC50 = 51.0 nM 7.29 Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intr... 24171469
Neuropeptide S receptor IC50 = 84.0 nM 7.08 Displacement of [125I]Tyr10-NPS from neuropeptide S receptor (unknown origin) 24171469
Neuropeptide S receptor IC50 = 1700.0 nM 5.77 Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... 24171469
Neuropeptide S receptor IC50 = 1700.0 nM 5.77 Antagonist activity at neuropeptide S receptor (unknown origin) assessed as cAMP... 24171469

Literature References

PubMed DOI Target Context # Activities
24171469 10.1021/jm400904m Neuropeptide S receptor 6
24171469 10.1021/jm400904m No relevant target 2

Data from ChEMBL 36 via Core Engine