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Compound Detail

CHEMBL3741746

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C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)CCCCCC[C@H]5O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741746
Phase Preclinical
Structure Type MOL
InChI Key SSXCVTWCXHGTLK-NRKMCPQYSA-N
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

774.9
MW (Da)
4.33
ALogP
12
HBA
4
HBD
173.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H54O12
MW 774.90
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 2.16

Activity Summary

IC50 4 meas. best 10.15
EC50 3 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.22 10.22 0.1 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 10.15 9.93 0.1 3
Protein kinase C (PKC)
CHEMBL2093867
 IC50 9.89 9.89 0.1 1
Protein kinase C (PKC)
CHEMBL2093867
 EC50 9.72 9.72 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 21.77 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.06 nM 10.22 Antiviral activity against HIV-1 NL4-3 infected in MT4 cells assessed as viral r... 26562066
Human immunodeficiency virus 1 EC50 = 0.06 nM 10.22 Anti-HIV activity against Human immunodeficiency virus 1 NV4.3 infected in human... 36169204
Human immunodeficiency virus 1 IC50 = 0.07 nM 10.15 Antiviral activity against HIV-1 NL4-3 infected in human MT4 cells assessed as i... 34445872
Protein kinase C (PKC) IC50 = 0.13 nM 9.89 Agonist activity at Protein kinase C in human MT4 cells infected with HIV-1 NL4-... 31343875
Human immunodeficiency virus 1 IC50 = 0.15 nM 9.82 Anti-HIV activity against HIV-1 NL4-3 Nanoluc-sec virus infected in human MT4 ce... 35698995
Human immunodeficiency virus 1 IC50 = 0.15 nM 9.82 Anti-HIV activity against HIV-1 NL4-3 Nanoluc-sec virus infected in human MT4 ce... 36516989
Protein kinase C (PKC) EC50 = 0.19 nM 9.72 Agonist activity at Protein kinase C in human U1 cells infected with HIV-1 NL4-3... 31343875

Literature References

PubMed DOI Target Context # Activities
31343875 10.1021/acs.jmedchem.9b00339 Protein kinase C (PKC) 2
31343875 10.1021/acs.jmedchem.9b00339 Protein kinase C beta type 2
26562066 10.1021/acs.jnatprod.5b00660 Human immunodeficiency virus 1 1
26562066 10.1021/acs.jnatprod.5b00660 MT4 1
26562066 10.1021/acs.jnatprod.5b00660 Unchecked 1
31343875 10.1021/acs.jmedchem.9b00339 ADMET 1
31343875 10.1021/acs.jmedchem.9b00339 MT4 1
34445872 10.1021/acs.jnatprod.1c00570 Human immunodeficiency virus 1 1
34445872 10.1021/acs.jnatprod.1c00570 MT4 1
35698995 10.1021/acs.jnatprod.1c01195 Human immunodeficiency virus 1 1
35698995 10.1021/acs.jnatprod.1c01195 MT4 1
36169204 10.1021/acs.jnatprod.2c00618 Human immunodeficiency virus 1 1
36169204 10.1021/acs.jnatprod.2c00618 MT4 1
36516989 10.1021/acs.jnatprod.2c00894 Human immunodeficiency virus 1 1
36516989 10.1021/acs.jnatprod.2c00894 MT4 1

Data from ChEMBL 36 via Core Engine