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Compound Detail

CHEMBL1210313

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CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210313
Phase Preclinical
Structure Type MOL
InChI Key FWHNGUFKFXDMER-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.34
ALogP
5
HBA
0
HBD
54.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41N3O3
MW 467.65
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 13 meas. best 8.92
EC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide S receptor
CHEMBL5162
 IC50 8.92 7.8833 1.2 9
Neuropeptide S receptor
CHEMBL3308949
 EC50 8.89 7.37 1.3 2
Rattus norvegicus
CHEMBL376
 IC50 6.89 6.5167 130.0 3
Neuropeptide S receptor
CHEMBL3308949
 IC50 5.84 5.84 1440.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.18 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide S receptor IC50 = 1.2 nM 8.92 Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... 24171469
Neuropeptide S receptor EC50 = 1.3 nM 8.89 Displacement of [3H]quinolinone from rat NPS receptor 20510609
Neuropeptide S receptor IC50 = 1.3 nM 8.89 Displacement of [125I]Tyr10-NPS from neuropeptide S receptor (unknown origin) 24171469
Neuropeptide S receptor IC50 = 6.7 nM 8.17 Displacement of [125I]Tyr10-NPS from human neuropeptide S receptor expressed in ... 24171469
Neuropeptide S receptor IC50 = 10.0 nM 8.0 Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells a... 20510609
Neuropeptide S receptor IC50 = 10.0 nM 8.0 Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intr... 24171469
Neuropeptide S receptor IC50 = 11.0 nM 7.96 Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... 24171469
Neuropeptide S receptor IC50 = 23.0 nM 7.64 Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells a... 20510609
Neuropeptide S receptor IC50 = 55.0 nM 7.26 Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... 24171469
Rattus norvegicus IC50 = 130.0 nM 6.89 Ex vivo receptor occupancy in ip dosed rat brain superior coliculus assessed inh... 20510609
Rattus norvegicus IC50 = 380.0 nM 6.42 Ex vivo receptor occupancy in ip dosed rat brain dorsal endopiriform nucleus ass... 20510609
Rattus norvegicus IC50 = 570.0 nM 6.24 Ex vivo receptor occupancy in ip dosed rat brain anterior olfactory nucleus asse... 20510609
Neuropeptide S receptor IC50 = 785.0 nM 6.11 Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells a... 20510609
Neuropeptide S receptor EC50 = 1400.0 nM 5.85 Displacement of [125I]NPS from NPS receptor in rat brain superior coliculus afte... 20510609
Neuropeptide S receptor IC50 = 1440.0 nM 5.84 Displacement of [125I]NPS from NPS receptor in rat brain superior coliculus afte... 20510609

Literature References

PubMed DOI Target Context # Activities
20510609 10.1016/j.bmcl.2010.04.143 Rattus norvegicus 9
20510609 10.1016/j.bmcl.2010.04.143 Neuropeptide S receptor 6
20510609 10.1016/j.bmcl.2010.04.143 ATP-dependent translocase ABCB1 6
20510609 10.1016/j.bmcl.2010.04.143 Plasma 6
24171469 10.1021/jm400904m ADMET 6
24171469 10.1021/jm400904m Neuropeptide S receptor 6
20510609 10.1016/j.bmcl.2010.04.143 Brain 2
20510609 10.1016/j.bmcl.2010.04.143 Cerebrospinal fluid 2

Data from ChEMBL 36 via Core Engine