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Compound Detail

CHEMBL49269

CYCLORPHAN
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Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49269
Name CYCLORPHAN
Phase Preclinical
Structure Type MOL
InChI Key NLBUEDSBXVNAPB-DFQSSKMNSA-N
5
Targets
63
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.86
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.90
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 C20H27NO
MW 297.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.05

Activity Summary

Ki 37 meas. best 10.47
EC50 16 meas. best 9.72
IC50 10 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.47 10.47 0.0 8
Kappa-type opioid receptor
CHEMBL3952
 Ki 10.47 10.3433 0.0 3
Mu-type opioid receptor
CHEMBL233
 Ki 10.21 10.21 0.1 12
Mu-type opioid receptor
CHEMBL4354
 Ki 10.21 10.0967 0.1 3
Kappa-type opioid receptor
CHEMBL237
 EC50 9.72 9.7143 0.2 7
Delta-type opioid receptor
CHEMBL236
 Ki 9.66 8.8909 0.2 11
Mu-type opioid receptor
CHEMBL233
 IC50 9.15 8.922 0.7 10
Mu-type opioid receptor
CHEMBL233
 EC50 9.1 9.0689 0.8 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ... 15055988
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CH... 14613319
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radiolig... 14695830
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 16392810
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO c... 17276685
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me... 17433695
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 19928862
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 21351746
Kappa-type opioid receptor Ki = 0.034 nM 10.47 Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO c... 22439881
Kappa-type opioid receptor Ki = 0.053 nM 10.28 Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [... 10633042
Kappa-type opioid receptor Ki = 0.053 nM 10.28 Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes u... 11591513
Mu-type opioid receptor Ki = 0.062 nM 10.21 Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in ... 14695830
Mu-type opioid receptor Ki = 0.062 nM 10.21 Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovar... 15055988
Mu-type opioid receptor Ki = 0.062 nM 10.21 Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) ... 14613319
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.062 nM 10.21 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells ... 22439881
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.062 nM 10.21 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 16392810
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Literature References

PubMed DOI Target Context # Activities
16392810 10.1021/jm050577x Mu-type opioid receptor 6
16392810 10.1021/jm050577x Kappa-type opioid receptor 5
17433695 10.1016/j.bmc.2007.03.076 Mu-type opioid receptor 5
14613319 10.1021/jm030139v Mu-type opioid receptor 5
22439881 10.1021/jm3001086 Mu-type opioid receptor 5
21351746 10.1021/jm101542c Mu-type opioid receptor 5
17276685 10.1016/j.bmcl.2007.01.013 Mu-type opioid receptor 5
21351746 10.1021/jm101542c Kappa-type opioid receptor 4
14613319 10.1021/jm030139v Kappa-type opioid receptor 4
17276685 10.1016/j.bmcl.2007.01.013 Kappa-type opioid receptor 4
17433695 10.1016/j.bmc.2007.03.076 Kappa-type opioid receptor 4
660584 10.1021/jm00203a003 Mus musculus 3
15055988 10.1021/jm049978n Mu-type opioid receptor 3
22439881 10.1021/jm3001086 Kappa-type opioid receptor 3
15055988 10.1021/jm049978n Kappa-type opioid receptor 3
22439881 10.1021/jm3001086 Unchecked 2
19928862 10.1021/jm9013482 Unchecked 2
660584 10.1021/jm00203a003 Rattus norvegicus 2
21351746 10.1021/jm101542c Unchecked 2
14695830 10.1021/jm0304156 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine