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Compound Detail

CHEMBL124518

PHORBOL
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CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124518
Name PHORBOL
Phase Preclinical
Structure Type MOL
InChI Key QGVLYPPODPLXMB-UBTYZVCOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
-0.07
ALogP
6
HBA
5
HBD
118.2
PSA (Ų)
0.42
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 C20H28O6
MW 364.44
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 3.26

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
Huh-7
CHEMBL614039
 IC50 5.23 5.23 5930.0 1
A549
CHEMBL392
 IC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 100.0 nM 7.0 Cytotoxicity against human K562 cells after 72 hrs by CCK8 assay 27623549
Huh-7 IC50 = 5930.0 nM 5.23 Cytotoxicity against human HuH7 cells after 72 hrs by CCK8 assay 27623549
A549 IC50 = 15300.0 nM 4.82 Cytotoxicity against human A549 cells after 72 hrs by CCK8 assay 27623549

Literature References

PubMed DOI Target Context # Activities
25970561 10.1021/acs.jnatprod.5b00073 Unchecked 3
11689073 10.1021/jm010258f Panel NCI-60 (60 carcinoma cell lines) 1
23215460 10.1021/np300637t Semliki Forest virus 1
23215460 10.1021/np300637t Sindbis virus 1
23215460 10.1021/np300637t Unchecked 1
23215460 10.1021/np300637t NON-PROTEIN TARGET 1
23215460 10.1021/np300637t Vero 1
25970561 10.1021/acs.jnatprod.5b00073 Human immunodeficiency virus 2 1
25970561 10.1021/acs.jnatprod.5b00073 NON-PROTEIN TARGET 1
25970561 10.1021/acs.jnatprod.5b00073 Human immunodeficiency virus 1 1
27623549 10.1016/j.bmcl.2016.09.002 Mycobacterium tuberculosis 1
27623549 10.1016/j.bmcl.2016.09.002 Huh-7 1
27623549 10.1016/j.bmcl.2016.09.002 A549 1
27623549 10.1016/j.bmcl.2016.09.002 K562 1
33945688 10.1021/acs.jmedchem.1c00156 Unchecked 1

Data from ChEMBL 36 via Core Engine