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Compound Detail

CHEMBL2148106

DEBROMOAPLYSIATOXIN
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CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2148106
Name DEBROMOAPLYSIATOXIN
Phase Preclinical
Structure Type MOL
InChI Key REAZZDPREXHWNV-HJUJCDCNSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
4.39
ALogP
10
HBA
3
HBD
141.0
PSA (Ų)
0.39
QED
1
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 C32H48O10
MW 592.73
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 1.68

Activity Summary

Ki 8 meas. best 9.96
IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 Ki 9.96 9.96 0.1 1
Protein kinase C theta type
CHEMBL3920
 Ki 9.96 9.96 0.1 1
Protein kinase C beta type
CHEMBL3045
 Ki 9.77 9.77 0.2 1
Protein kinase C delta type
CHEMBL2996
 Ki 9.7 8.855 0.2 2
Protein kinase C alpha type
CHEMBL299
 Ki 9.59 9.59 0.3 1
Protein kinase C gamma type
CHEMBL2938
 Ki 9.42 9.42 0.4 1
Protein kinase C epsilon type
CHEMBL3582
 Ki 9.2 9.2 0.6 1
Chikungunya virus
CHEMBL4296563
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type Ki = 0.11 nM 9.96 Inhibition of [3H]PDBu binding to PKCeta C1B domain 22625994
Protein kinase C theta type Ki = 0.11 nM 9.96 Inhibition of [3H]PDBu binding to PKCtheta C1B domain 22625994
Protein kinase C beta type Ki = 0.17 nM 9.77 Inhibition of [3H]PDBu binding to PKCbeta C1A domain 22625994
Protein kinase C delta type Ki = 0.2 nM 9.7 Inhibition of [3H]PDBu binding to PKCdelta C1B domain 22625994
Protein kinase C alpha type Ki = 0.26 nM 9.59 Inhibition of [3H]PDBu binding to PKCalpha C1A domain 22625994
Protein kinase C gamma type Ki = 0.38 nM 9.42 Inhibition of [3H]PDBu binding to PKCgamma C1A domain 22625994
Protein kinase C epsilon type Ki = 0.63 nM 9.2 Inhibition of [3H]PDBu binding to PKCepsilon C1B domain 22625994
Protein kinase C delta type Ki = 9.7 nM 8.01 Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin) 23582444
Chikungunya virus IC50 = 1300.0 nM 5.89 Antiviral activity against CHIKV infected in Golden hamster BHK-21 cells assesse... 32937282

Literature References

PubMed DOI Target Context # Activities
23803585 10.1016/j.bmcl.2013.05.096 Raji 6
23803585 10.1016/j.bmcl.2013.05.096 Mus musculus 4
32652435 10.1016/j.ejmech.2020.112473 L1210 2
22625994 10.1021/jm300566h Protein kinase C beta type 1
22625994 10.1021/jm300566h Mus musculus 1
32652435 10.1016/j.ejmech.2020.112473 Nitzschia amabilis 1
22625994 10.1021/jm300566h Protein kinase C theta type 1
22625994 10.1021/jm300566h Protein kinase C eta type 1
22625994 10.1021/jm300566h Protein kinase C epsilon type 1
22625994 10.1021/jm300566h Protein kinase C delta type 1
22625994 10.1021/jm300566h Protein kinase C gamma type 1
22625994 10.1021/jm300566h NON-PROTEIN TARGET 1
22625994 10.1021/jm300566h Protein kinase C alpha type 1
22625994 10.1021/jm300566h Raji 1
22625994 10.1021/jm300566h St-4 1
22625994 10.1021/jm300566h LOX IMVI 1
22625994 10.1021/jm300566h A549 1
22625994 10.1021/jm300566h NCI-H460 1
22625994 10.1021/jm300566h HCC 2998 1
22625994 10.1021/jm300566h SNB-78 1

Data from ChEMBL 36 via Core Engine