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Compound Detail

CHEMBL29711

APHIDICOLIN
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C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29711
Name APHIDICOLIN
Phase Preclinical
Structure Type MOL
InChI Key NOFOAYPPHIUXJR-APNQCZIXSA-N
13
Targets
44
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
2.09
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H34O4
MW 338.49
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 3.34

Activity Summary

IC50 37 meas. best 6.4
EC50 7 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.87 6.2367 136.0 3
DNA polymerase catalytic subunit
CHEMBL3414
 IC50 6.4 6.355 400.0 2
DNA polymerase catalytic subunit
CHEMBL4009
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.4 5.8779 400.0 19
Human alphaherpesvirus 1
CHEMBL377
 IC50 6.36 6.295 438.0 2
DNA polymerase catalytic subunit
CHEMBL5944
 IC50 6.36 6.36 438.0 1
DNA polymerase catalytic subunit
CHEMBL1872
 IC50 6.3 6.3 500.0 1
Vero
CHEMBL391
 IC50 6.24 6.24 580.0 1
DNA polymerase catalytic subunit
CHEMBL4859
 IC50 6.22 5.9 600.0 2
DNA polymerase alpha catalytic subunit
CHEMBL1828
 EC50 5.7 5.7 2000.0 1
DNA polymerase alpha catalytic subunit
CHEMBL1828
 IC50 5.62 5.4117 2400.0 6
Nucleic Acid
CHEMBL345
 EC50 5.3 5.3 5000.0 1
HCT-116
CHEMBL394
 IC50 5.05 5.05 9000.0 1
HL-60
CHEMBL383
 IC50 4.61 4.61 24400.0 1
BJ
CHEMBL614358
 EC50 4.54 4.475 28620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 136.0 nM 6.87 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
Unchecked IC50 = 400.0 nM 6.4 Inhibition of human cytomegalovirus DNA polymerase 17513108
DNA polymerase catalytic subunit IC50 = 400.0 nM 6.4 Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solutio... 16134946
DNA polymerase catalytic subunit IC50 = 400.0 nM 6.4 Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase 10999475
Human alphaherpesvirus 1 IC50 = 438.0 nM 6.36 Inhibition of HSV1 KOS DNA polymerase infected in african green monkey Vero cell... 20403696
Unchecked IC50 = 438.0 nM 6.36 Inhibition of HSV1 DNA polymerase by scintillation proximity assay 17434304
DNA polymerase catalytic subunit IC50 = 438.0 nM 6.36 Inhibition of HSV1 DNA polymerase by scintillation proximity assay 18595689
Unchecked IC50 = 473.0 nM 6.33 Inhibition of VZV KOS DNA polymerase infected in HFF cells 20403696
Unchecked IC50 = 473.0 nM 6.33 Inhibition of Varicella zoster virus recombinant DNA polymerase expressed in bac... 20167488
Unchecked IC50 = 473.0 nM 6.33 Inhibition of VZV DNA polymerase by scintillation proximity assay 18595689
Unchecked IC50 = 473.0 nM 6.33 Inhibition of VZV DNA polymerase by scintillation proximity assay 17434304
Unchecked IC50 = 487.0 nM 6.31 Inhibition of HCMV recombinant DNA polymerase expressed in baculovirus infected ... 20167488
DNA polymerase catalytic subunit IC50 = 487.0 nM 6.31 Inhibition of HCMV DNA polymerase by scintillation proximity assay 17434304
Unchecked IC50 = 487.0 nM 6.31 Inhibition of HCMV DNA polymerase by scintillation proximity assay 18595689
Unchecked IC50 = 487.0 nM 6.31 Inhibition of HCMV DNA polymerase infected in HFF cells 20403696
Unchecked IC50 = 500.0 nM 6.3 Inhibition of HSV1 DNA polymerase 17513108
DNA polymerase catalytic subunit IC50 = 500.0 nM 6.3 Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a s... 16134946
Vero IC50 = 580.0 nM 6.24 Cytotoxicity against african green monkey Vero cells assessed as loss of monolay... 20691339
Human alphaherpesvirus 1 IC50 = 590.0 nM 6.23 Concentration which caused 50% loss of the monolayer present around the viral pl... 10956199
DNA polymerase catalytic subunit IC50 = 600.0 nM 6.22 Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a soluti... 16134946

Literature References

PubMed DOI Target Context # Activities
10956199 10.1021/jm000038m Human alphaherpesvirus 1 5
16372403 10.1038/nchembio749 Unchecked 4
18024584 10.1073/pnas.0709695104 H4 4
16134946 10.1021/jm050162b DNA polymerase catalytic subunit 4
17513108 10.1016/j.bmcl.2007.05.010 Unchecked 4
18595689 10.1016/j.bmcl.2008.06.060 Unchecked 3
17434304 10.1016/j.bmcl.2007.03.102 Unchecked 3
33404608 10.1083/jcb.201807163 Unchecked 2
20167488 10.1016/j.bmcl.2010.01.094 Unchecked 2
20403696 10.1016/j.bmcl.2010.03.115 Unchecked 2
26517378 10.1021/acs.jnatprod.5b00621 ADMET 2
20691339 10.1016/j.ejmech.2010.05.060 Human alphaherpesvirus 1 2
- 10.1039/C3MD00014A Unchecked 2
- 10.1007/s00044-011-9753-7 Human alphaherpesvirus 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
3806587 10.1021/jm00384a019 HeLa 2
- 10.1007/s00044-010-9420-4 Human alphaherpesvirus 1 2
6090666 10.1021/jm00376a028 Nucleic Acid 1
10999475 10.1016/s0960-894x(00)00402-9 HFF 1

Data from ChEMBL 36 via Core Engine