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Compound Detail

CHEMBL463064

BUFOTALIN
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CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463064
Name BUFOTALIN
Phase Preclinical
Structure Type MOL
InChI Key VOZHMAYHYHEWBW-NVOOAVKYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
3.78
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.67
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 C26H36O6
MW 444.57
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.82

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.05 7.59 9.0 2
A549
CHEMBL392
 IC50 7.85 6.165 14.0 4
PC-3
CHEMBL390
 IC50 7.47 7.47 34.0 1
MCF7
CHEMBL387
 IC50 7.43 7.43 37.0 1
SK-MEL-28
CHEMBL614919
 IC50 7.19 7.19 65.0 1
HepG2
CHEMBL395
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Cytotoxicity against human Hs683 cells after 3 days by MTT assay 23706005
A549 IC50 = 14.0 nM 7.85 Cytotoxicity against human A549 cells after 3 days by MTT assay 23706005
PC-3 IC50 = 34.0 nM 7.47 Cytotoxicity against human PC3 cells after 3 days by MTT assay 23706005
MCF7 IC50 = 37.0 nM 7.43 Cytotoxicity against human MCF7 cells after 3 days by MTT assay 23706005
SK-MEL-28 IC50 = 65.0 nM 7.19 Cytotoxicity against human SK-MEL-28 cells after 3 days by MTT assay 23706005
NON-PROTEIN TARGET IC50 = 74.0 nM 7.13 Cytotoxicity against human U373 cells after 3 days by MTT assay 23706005
HepG2 IC50 = 500.0 nM 6.3 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 24050254
A549 IC50 = 900.0 nM 6.05 Cytotoxicity against human A549 cells after 24 hrs by MTT assay 24050254
A549 IC50 = 4210.0 nM 5.38 Antitumor activity against human A549 cells xenografted in mouse assessed as tum... 38838547
A549 IC50 = 4210.0 nM 5.38 Antitumor activity against human A549 cells xenografted in mouse assessed as tum... 38838547

Literature References

PubMed DOI Target Context # Activities
23706005 10.1021/np400034d NON-PROTEIN TARGET 3
12459012 10.1021/jm0202066 Unchecked 2
15620253 10.1021/np049950e MH60 2
38838547 10.1016/j.ejmech.2024.116548 A549 2
11575946 10.1021/np0101088 KB 1
11575946 10.1021/np0101088 HL-60 1
11575946 10.1021/np0101088 MH60 1
23706005 10.1021/np400034d B16-F10 1
23706005 10.1021/np400034d SK-MEL-28 1
23706005 10.1021/np400034d A549 1
23706005 10.1021/np400034d PC-3 1
23706005 10.1021/np400034d MCF7 1
24050254 10.1021/np400174f ADMET 1
24050254 10.1021/np400174f A549 1
24050254 10.1021/np400174f HepG2 1

Data from ChEMBL 36 via Core Engine