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Compound Detail

CHEMBL1783826

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O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783826
Phase Preclinical
Structure Type MOL
InChI Key UWHDLFOAIARROU-XMMPIXPASA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
5.34
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33Cl2N3O
MW 474.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

Ki 3 meas. best 9.14
Kd 2 meas. best 9.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Kd 9.91 9.91 0.1 1
Nociceptin receptor
CHEMBL2014
 Ki 9.14 9.14 0.7 1
Nociceptin receptor
CHEMBL3621
 Kd 8.0 8.0 10.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.72 6.72 190.6 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Kd = 0.123 nM 9.91 Antagonist activity at human recombinant NOP expressed in CHO cells by [35S]GTPg... 19527931
Nociceptin receptor Ki = 0.7244 nM 9.14 Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO c... 19527931
Nociceptin receptor Kd = 10.0 nM 8.0 Antagonist activity at nociceptin receptor in Swiss mouse vas deferens assessed ... 19527931
Mu-type opioid receptor Ki = 190.55 nM 6.72 Displacement of [3H]DPN from human recombinant mu-type opioid receptor expressed... 19527931
Kappa-type opioid receptor Ki = 316.23 nM 6.5 Displacement of [3H]DPN from human recombinant kappa-type opioid receptor expres... 19527931

Literature References

PubMed DOI Target Context # Activities
19527931 10.1016/j.bmc.2009.05.068 Nociceptin receptor 6
19527931 10.1016/j.bmc.2009.05.068 Kappa-type opioid receptor 2
19527931 10.1016/j.bmc.2009.05.068 Delta-type opioid receptor 2
19527931 10.1016/j.bmc.2009.05.068 Mu-type opioid receptor 2
19527931 10.1016/j.bmc.2009.05.068 Mus musculus 2

Data from ChEMBL 36 via Core Engine