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Compound Detail

CHEMBL290814

BAFILOMYCIN A1
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CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290814
Name BAFILOMYCIN A1
Phase Preclinical
Structure Type MOL
InChI Key XDHNQDDQEHDUTM-JQWOJBOSSA-N
13
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
4.69
ALogP
9
HBA
4
HBD
134.9
PSA (Ų)
0.30
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 C35H58O9
MW 622.84
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.85

Activity Summary

IC50 16 meas. best 10.22
EC50 2 meas. best 9.22
Ki 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.22 8.735 0.1 6
Influenza A virus
CHEMBL613740
 IC50 10.22 8.23 0.1 2
A549
CHEMBL392
 EC50 9.22 9.22 0.6 1
Ebolavirus
CHEMBL4434621
 EC50 8.52 8.52 3.0 1
Adenosinetriphosphatase
CHEMBL2770
 IC50 7.52 7.52 30.0 1
V-type proton ATPase subunit S1
CHEMBL4790
 IC50 7.0 7.0 100.0 1
P2X purinoceptor 3
CHEMBL2998
 IC50 6.12 6.12 755.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.97 5.97 1080.0 1
SMMC-7721
CHEMBL613831
 IC50 5.69 5.69 2030.0 1
Caco-2
CHEMBL614058
 IC50 5.26 5.26 5490.0 1
BGC-823
CHEMBL614526
 IC50 5.19 5.19 6470.0 1
NCI-H460
CHEMBL396
 IC50 4.91 4.91 12410.0 1
HeLa
CHEMBL399
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus IC50 = 0.06 nM 10.22 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 33631936
Unchecked IC50 = 0.06 nM 10.22 Inhibition of V-ATPase activity in lysosomes of human PC-3 cells 38295689
Unchecked IC50 = 0.44 nM 9.36 Inhibition of V-ATPase (unknown origin) 36283182
A549 EC50 = 0.6 nM 9.22 Cytoprotection activity against diphtheria toxin-induced cytotoxicity against hu... 31413797
Ebolavirus EC50 = 3.0 nM 8.52 Antiviral activity against recombinant Ebola virus Mayinga expressing GFP infect... 38875806
Unchecked IC50 = 3.06 nM 8.51 Growth inhibition of human 1321N1 cells incubated for 72 hrs by MTT assay 31990540
Unchecked IC50 = 4.0 nM 8.4 Inhibition of V-ATpase in Saccharomyces cerevisiae BY4742 vacuolar membranes aft... 33151675
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Manduca sexta V-type proton ATPase assessed as reduction in inorga... 31990540
Unchecked IC50 = 12.0 nM 7.92 Inhibition of Nef protein-dependent MHC-1 HLA-A2 down modulation in human CD4 po... 38452116
Adenosinetriphosphatase IC50 = 30.0 nM 7.52 Compound was tested for inhibition of osteoclast vacuolar ATPase derived from ch... 10743958
V-type proton ATPase subunit S1 IC50 = 100.0 nM 7.0 Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc) 9572882
Influenza A virus IC50 = 580.0 nM 6.24 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 33631936
P2X purinoceptor 3 IC50 = 755.0 nM 6.12 Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular ... 31990540
Adenosine receptor A3 Ki = 1080.0 nM 5.97 Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cel... 31990540
SMMC-7721 IC50 = 2030.0 nM 5.69 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
Caco-2 IC50 = 5490.0 nM 5.26 Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... 26933756
BGC-823 IC50 = 6470.0 nM 5.19 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756
NCI-H460 IC50 = 12410.0 nM 4.91 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 26933756
HeLa IC50 = 13000.0 nM 4.89 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 32046902

Literature References

PubMed DOI Target Context # Activities
30878192 10.1016/j.bmc.2019.03.017 No relevant target 11
19307359 10.1128/aac.01483-08 RAW264.7 5
32046902 10.1016/j.bmcl.2020.127005 HeLa 5
18024584 10.1073/pnas.0709695104 H4 4
32356659 10.1021/acs.jnatprod.9b00856 HeLa 4
38964974 10.1016/j.bmc.2024.117788 A2780 4
20028134 10.1021/np900632r MCF7 3
19307359 10.1128/aac.01483-08 Salmonella typhimurium 3
38613499 10.1021/acs.jmedchem.3c02392 RKO 3
33549907 10.1016/j.bmc.2021.116041 HeLa 3
38613499 10.1021/acs.jmedchem.3c02392 MDA-MB-231 3
26396683 10.1021/acsmedchemlett.5b00159 Hepatitis C virus 2
31990540 10.1021/acs.jmedchem.9b01887 Unchecked 2
31990540 10.1021/acs.jmedchem.9b01887 Neutrophil elastase 2
34041486 10.1039/D0MD00367K Murine hepatitis virus 2
30408747 10.1016/j.ejmech.2018.10.061 HeLa 2
31413797 10.1021/acsmedchemlett.9b00155 A549 2
38452116 10.1021/acs.jmedchem.3c01574 Unchecked 2
33631936 10.1021/acs.jnatprod.0c01243 Influenza A virus 2
27484517 10.1016/j.ejmech.2016.07.045 NCI-H460 1

Data from ChEMBL 36 via Core Engine