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Compound Detail

CHEMBL250711

OLEOYL DOPAMINE
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CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250711
Name OLEOYL DOPAMINE
Phase Preclinical
Structure Type MOL
InChI Key QQBPLXNESPTPNU-KTKRTIGZSA-N
8
Targets
16
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
6.79
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H43NO3
MW 417.63
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.49

Activity Summary

IC50 13 meas. best 7.0
EC50 2 meas. best 6.89
Ki 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 IC50 7.0 7.0 100.0 1
Hepatitis B virus
CHEMBL613497
 EC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 IC50 6.39 6.39 410.0 1
Lethal factor
CHEMBL4372
 Ki 5.52 5.52 3000.0 1
THP-1
CHEMBL614245
 IC50 5.45 5.45 3540.0 1
J774.A1
CHEMBL614040
 IC50 5.3 5.3 5000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.0571 7943.3 7
Insulin-degrading enzyme
CHEMBL1293287
 EC50 5.05 5.05 8943.0 1
Lethal factor
CHEMBL4372
 IC50 4.82 4.82 15000.0 1
HEK293
CHEMBL614818
 IC50 4.52 4.52 30461.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus IC50 = 100.0 nM 7.0 Antiviral activity against HBV transfected in human HB611 cells assessed as redu... 37216809
Hepatitis B virus EC50 = 130.0 nM 6.89 Antiviral activity against HBV transfected in human HB611 cells 37216809
Unchecked IC50 = 410.0 nM 6.39 Inhibition of HBV RNA polymerase 37216809
Lethal factor Ki = 3000.0 nM 5.52 Inhibition of anthrax lethal factor by FRET assay 17574849
THP-1 IC50 = 3540.0 nM 5.45 Inhibition of LPS-induced TNFalpha production in human THP-1 cells incubated for... 33479624
J774.A1 IC50 = 5000.0 nM 5.3 Inhibition of anthrax lethal factor induced J774A.1 cell death by MTT assay 17574849
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Insulin-degrading enzyme EC50 = 8943.0 nM 5.05 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Lethal factor IC50 = 15000.0 nM 4.82 Inhibition of anthrax lethal factor by FRET assay 17574849
HEK293 IC50 = 30461.0 nM 4.52 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -

Literature References

PubMed DOI Target Context # Activities
21257314 10.1016/j.bmc.2010.12.046 RAW264.7 8
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
17574849 10.1016/j.bmcl.2007.05.089 J774.A1 2
37216809 10.1016/j.ejmech.2023.115455 Hepatitis B virus 2
37216809 10.1016/j.ejmech.2023.115455 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33479624 10.1039/d0md00208a THP-1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 2
21257314 10.1016/j.bmc.2010.12.046 HaCaT 2
17574849 10.1016/j.bmcl.2007.05.089 Lethal factor 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
17417631 10.1038/nchembio873 Unchecked 1
18951802 10.1016/j.bmc.2008.10.015 HeLa 1
18951802 10.1016/j.bmc.2008.10.015 RAW264.7 1
37462530 10.1021/acs.jmedchem.3c00908 5-hydroxytryptamine receptor 2C 1
18951802 10.1016/j.bmc.2008.10.015 ADMET 1

Data from ChEMBL 36 via Core Engine