Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL242756

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242756
Phase Preclinical
Structure Type MOL
InChI Key OQGLRMIBYLADSW-RRMPHLOHSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
4.35
ALogP
4
HBA
1
HBD
42.1
PSA (Ų)
0.87
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 C21H27N3S
MW 353.54
Aromatic Rings 2
Heavy Atoms 25

Activity Summary

Ki 12 meas. best 10.31
EC50 4 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.31 10.31 0.0 4
Mu-type opioid receptor
CHEMBL233
 Ki 8.82 8.82 1.5 4
Kappa-type opioid receptor
CHEMBL237
 EC50 8.62 8.62 2.4 2
Delta-type opioid receptor
CHEMBL236
 Ki 7.54 7.54 29.0 4
Mu-type opioid receptor
CHEMBL233
 EC50 7.14 7.14 73.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.049 nM 10.31 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ... 15055988
Kappa-type opioid receptor Ki = 0.049 nM 10.31 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me... 17433695
Kappa-type opioid receptor Ki = 0.049 nM 10.31 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 21351746
Kappa-type opioid receptor Ki = 0.049 nM 10.31 Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... 21482470
Mu-type opioid receptor Ki = 1.5 nM 8.82 Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovar... 15055988
Mu-type opioid receptor Ki = 1.5 nM 8.82 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membran... 17433695
Mu-type opioid receptor Ki = 1.5 nM 8.82 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 21351746
Mu-type opioid receptor Ki = 1.5 nM 8.82 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... 21482470
Kappa-type opioid receptor EC50 = 2.4 nM 8.62 Agonistic activity against kappa opioid receptor in Chinese hamster ovary membra... 15055988
Kappa-type opioid receptor EC50 = 2.4 nM 8.62 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 21351746
Delta-type opioid receptor Ki = 29.0 nM 7.54 Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hams... 15055988
Delta-type opioid receptor Ki = 29.0 nM 7.54 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 17433695
Delta-type opioid receptor Ki = 29.0 nM 7.54 Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CH... 21351746
Delta-type opioid receptor Ki = 29.0 nM 7.54 Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... 21482470
Mu-type opioid receptor EC50 = 73.0 nM 7.14 Agonistic activity against Opioid receptor mu 1 in Chinese hamster ovary membran... 15055988
Mu-type opioid receptor EC50 = 73.0 nM 7.14 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 21351746

Literature References

PubMed DOI Target Context # Activities
21351746 10.1021/jm101542c Mu-type opioid receptor 5
21351746 10.1021/jm101542c Kappa-type opioid receptor 4
15055988 10.1021/jm049978n Mu-type opioid receptor 3
15055988 10.1021/jm049978n Kappa-type opioid receptor 3
21482470 10.1016/j.bmc.2011.03.052 Unchecked 2
21351746 10.1021/jm101542c Unchecked 2
24107104 10.1021/jm401290y Mu-type opioid receptor 1
21482470 10.1016/j.bmc.2011.03.052 Mu-type opioid receptor 1
21482470 10.1016/j.bmc.2011.03.052 Kappa-type opioid receptor 1
21482470 10.1016/j.bmc.2011.03.052 Delta-type opioid receptor 1
21351746 10.1021/jm101542c Delta-type opioid receptor 1
17433695 10.1016/j.bmc.2007.03.076 Delta-type opioid receptor 1
17433695 10.1016/j.bmc.2007.03.076 Kappa-type opioid receptor 1
17433695 10.1016/j.bmc.2007.03.076 Mu-type opioid receptor 1
15055988 10.1021/jm049978n Opioid receptors; delta & kappa 1
15055988 10.1021/jm049978n Opioid receptors; mu & kappa 1
15055988 10.1021/jm049978n Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine