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Compound Detail

CHEMBL1630577

ABAMECTIN COMPONENT B1A
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CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630577
Name ABAMECTIN COMPONENT B1A
Phase Preclinical
Structure Type MOL
InChI Key RRZXIRBKKLTSOM-XPNPUAGNSA-N

Known Names

5-o-demethylavermectin a1a Abamectin b1a Abamectin component b1a Avermectin a1a, 5-o-demethyl- Avermectin b1a
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names

Molecular Properties

873.1
MW (Da)
5.38
ALogP
14
HBA
3
HBD
170.1
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -ectin

Extended Properties

Molecular Formula C48H72O14
MW 873.09
Aromatic Rings 0
Heavy Atoms 62
NP-Likeness 2.38

Activity Summary

IC50 6 meas. best 5.07
Ki 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.0 10.0 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 4.95 8600.0 2
GroEL/GroES
CHEMBL4106139
 IC50 5.01 4.755 9800.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 4.82 4.82 15000.0 1
B16
CHEMBL381
 IC50 4.69 4.69 20500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1 nM 10.0 Binding radioligand 2913297
NON-PROTEIN TARGET IC50 = 8600.0 nM 5.07 Growth inhibition of human MG63 cells by MTT method 25611131
GroEL/GroES IC50 = 9800.0 nM 5.01 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
NON-PROTEIN TARGET IC50 = 14700.0 nM 4.83 Growth inhibition of human Saos2 cells by MTT method 25611131
HSP60/HSP10 IC50 = 15000.0 nM 4.82 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
B16 IC50 = 20500.0 nM 4.69 Growth inhibition of mouse B16 cells by MTT method 25611131
GroEL/GroES IC50 = 32000.0 nM 4.5 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30852084

Literature References

PubMed DOI Target Context # Activities
7097720 10.1021/jm00348a010 Cooperia oncophora 6
6893469 10.1021/jm00184a014 Ovis aries 6
7097720 10.1021/jm00348a010 Teladorsagia circumcincta 6
7097720 10.1021/jm00348a010 Haemonchus contortus 6
30852084 10.1016/j.bmcl.2019.02.028 Unchecked 5
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 4
7097720 10.1021/jm00348a010 Trichostrongylus colubriformis 4
7097720 10.1021/jm00348a010 Oesophagostomum columbianum 3
7097720 10.1021/jm00348a010 Trichostrongylus axei 3
15922315 10.1016/j.carres.2005.04.019 Trichoplusia ni 2
25611131 10.1021/np500468f NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
2913297 10.1021/jm00122a015 Trichostrongylus colubriformis 1
2913297 10.1021/jm00122a015 Unchecked 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
1433196 10.1021/jm00099a014 Mus musculus 1
14592480 10.1016/j.bmcl.2003.09.003 Caenorhabditis elegans 1
14592480 10.1016/j.bmcl.2003.09.003 Artemia salina 1
2769686 10.1021/jm00129a021 Calliphoridae 1

Data from ChEMBL 36 via Core Engine