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

CHEMBL4852987

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
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852987
Phase Preclinical
Structure Type MOL
InChI Key DXTJMQCRVFWNBD-FTHDSKJGSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
2.18
ALogP
7
HBA
1
HBD
77.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O5
MW 410.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 2.60

Activity Summary

Ki 5 meas. best 5.62
IC50 3 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL4329
 IC50 5.71 5.705 1970.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.62 5.61 2380.0 2
Mu-type opioid receptor
CHEMBL2858
 IC50 4.35 4.35 45000.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 4.0 4.0 98800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 1970.0 nM 5.71 Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 ... 33326237
Kappa-type opioid receptor IC50 = 1995.26 nM 5.7 Agonist activity at mouse FLAG-tagged kappa opioid receptor expressed in HEK293 ... 33326237
Kappa-type opioid receptor Ki = 2380.0 nM 5.62 Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS c... 33326237
Kappa-type opioid receptor Ki = 2511.89 nM 5.6 Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS c... 33326237
Mu-type opioid receptor IC50 = 45000.0 nM 4.35 Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells... 33326237
Delta-type opioid receptor Ki = 98800.0 nM 4.0 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 ... 33326237
Delta-type opioid receptor Ki = 100000.0 nM 4.0 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 ... 33326237

Literature References

PubMed DOI Target Context # Activities
33326237 10.1021/acs.jnatprod.0c01036 Kappa-type opioid receptor 6
33326237 10.1021/acs.jnatprod.0c01036 Delta-type opioid receptor 3
33326237 10.1021/acs.jnatprod.0c01036 Mu-type opioid receptor 3
33326237 10.1021/acs.jnatprod.0c01036 D(1B) dopamine receptor 2
33326237 10.1021/acs.jnatprod.0c01036 Sodium-dependent serotonin transporter 1
33326237 10.1021/acs.jnatprod.0c01036 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine