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Compound Detail

CHEMBL240657

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O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240657
Phase Preclinical
Structure Type MOL
InChI Key MLVHNSLPGKIYBU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.20
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O
MW 397.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.48

Activity Summary

Ki 8 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 7.64 7.64 23.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 6.86 6.86 137.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 6.31 6.31 486.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 4.42 4.42 37890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 23.0 nM 7.64 Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO... 17289383
Nociceptin receptor Ki = 23.0 nM 7.64 Displacement of [125I]nociceptin from human NOP expressed in CHO cells 19147350
Kappa-type opioid receptor Ki = 137.0 nM 6.86 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 17289383
Kappa-type opioid receptor Ki = 137.0 nM 6.86 Displacement of [125I]diprenorphine from human KOP expressed in CHO cells 19147350
Mu-type opioid receptor Ki = 486.0 nM 6.31 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... 17289383
Mu-type opioid receptor Ki = 489.0 nM 6.31 Displacement of [125I]diprenorphine from human MOP expressed in CHO cells 19147350
Delta-type opioid receptor Ki = 37890.0 nM 4.42 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 17289383
Delta-type opioid receptor Ki = 37890.0 nM 4.42 Displacement of [125I]diprenorphine from human DOP expressed in CHO cells 19147350

Literature References

PubMed DOI Target Context # Activities
17289383 10.1016/j.bmcl.2007.01.069 Nociceptin receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Delta-type opioid receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Kappa-type opioid receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Mu-type opioid receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Unchecked 1
19147350 10.1016/j.bmcl.2008.12.092 Nociceptin receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Delta-type opioid receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Kappa-type opioid receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine