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Compound Detail

CHEMBL380456

(+/-)-MORACIN P
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CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380456
Name (+/-)-MORACIN P
Phase Preclinical
Structure Type MOL
InChI Key QFUCSEIKNTUPPA-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.59
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O5
MW 326.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.94

Activity Summary

IC50 7 meas. best 9.19
EC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia-inducible factor 1-alpha
CHEMBL4261
 IC50 9.19 6.3767 0.7 3
Tyrosinase
CHEMBL3318
 IC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 EC50 5.39 5.17 4037.0 2
RAW264.7
CHEMBL612557
 IC50 4.71 4.71 19300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia-inducible factor 1-alpha IC50 = 0.65 nM 9.19 Inhibition of HIF-1alpha in human Hep3B cells cotransfected with pGL3-HRE-lucife... 25461329
Tyrosinase IC50 = 2900.0 nM 5.54 Inhibition of mushroom tyrosinase 25461329
Unchecked EC50 = 4037.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Hypoxia-inducible factor 1-alpha IC50 = 10700.0 nM 4.97 Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16... 21481991
Hypoxia-inducible factor 1-alpha IC50 = 10600.0 nM 4.97 Inhibition of HIF-1alpha in human Hep3B cells assessed as decrease in VEGF level... 25461329
Unchecked EC50 = 11108.0 nM 4.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
RAW264.7 IC50 = 19300.0 nM 4.71 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 25461329
RAW264.7 IC50 = 19300.0 nM 4.71 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 25461329

Literature References

PubMed DOI Target Context # Activities
32435418 10.1021/acsmedchemlett.0c00047 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 9
25461329 10.1016/j.ejmech.2014.11.047 Staphylococcus aureus 2
25461329 10.1016/j.ejmech.2014.11.047 Hypoxia-inducible factor 1-alpha 2
25461329 10.1016/j.ejmech.2014.11.047 RAW264.7 2
34279099 10.1021/acs.jnatprod.1c00403 Tyrosine-protein phosphatase non-receptor type 1 2
21481991 10.1016/j.ejmech.2011.03.022 Hypoxia-inducible factor 1-alpha 1
21481991 10.1016/j.ejmech.2011.03.022 ADMET 1
25461329 10.1016/j.ejmech.2014.11.047 Escherichia coli 1
25461329 10.1016/j.ejmech.2014.11.047 Bacillus subtilis 1
25461329 10.1016/j.ejmech.2014.11.047 Micrococcus luteus 1
25461329 10.1016/j.ejmech.2014.11.047 Klebsiella pneumoniae 1
25461329 10.1016/j.ejmech.2014.11.047 Pseudomonas aeruginosa 1
25461329 10.1016/j.ejmech.2014.11.047 ADMET 1
25461329 10.1016/j.ejmech.2014.11.047 Tyrosinase 1

Data from ChEMBL 36 via Core Engine