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Compound Detail

CHEMBL1159657

BULLATACIN
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CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159657
Name BULLATACIN
Phase Preclinical
Structure Type MOL
InChI Key PJQMINRIJUCTIZ-FKONRUPGSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

608.9
MW (Da)
7.47
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H64O7
MW 608.90
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 1.87

Activity Summary

IC50 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 9.4 7.515 0.4 2
Mitochondrial complex I; NADH oxidoreductase
CHEMBL614865
 IC50 9.29 9.17 0.5 2
Unchecked
CHEMBL612545
 IC50 9.21 7.9633 0.6 3
NADH-ubiquinone oxidoreductase chain 1
CHEMBL4497
 IC50 9.1 9.1 0.8 1
HCT-116
CHEMBL394
 IC50 8.85 8.85 1.4 1
4T1
CHEMBL612589
 IC50 6.96 6.96 110.0 1
P815
CHEMBL614226
 IC50 5.46 5.46 3480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.4 nM 9.4 In vitro inhibitory activity was tested against L1210 leukemia cells 10890167
Mitochondrial complex I; NADH oxidoreductase IC50 = 0.51 nM 9.29 Inhibition of NADH oxidase activity. 11123988
Unchecked IC50 = 0.61 nM 9.21 Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. 11123988
NADH-ubiquinone oxidoreductase chain 1 IC50 = 0.8 nM 9.1 Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart sub... -
Unchecked IC50 = 0.83 nM 9.08 Inhibition of NADH-ubiquinone oxidoreductase activity in bovine heart submitocho... 17321744
Mitochondrial complex I; NADH oxidoreductase IC50 = 0.9 nM 9.05 Inhibition of complex I activity was determined by NADH oxidase assay using bovi... 12824040
HCT-116 IC50 = 1.4 nM 8.85 Cytotoxicity against human HCT116 cells 18975929
4T1 IC50 = 110.0 nM 6.96 Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ... 24308999
L1210 IC50 = 2320.0 nM 5.63 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 24308999
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of bovine heart mitochondrial complex1 activity 18975929
P815 IC50 = 3480.0 nM 5.46 Cytotoxicity against mouse P815 cells expressing biotin receptor after 72 hrs by... 24308999

Literature References

PubMed DOI Target Context # Activities
2778448 10.1021/np50063a002 NON-PROTEIN TARGET 15
18598079 10.1021/np800191t CCRF-CEM 9
2778448 10.1021/np50063a002 Aphis gossypii 5
18975929 10.1021/jm801028c NON-PROTEIN TARGET 5
2199608 10.1021/np50068a001 Aphis gossypii 4
18975929 10.1021/jm801028c L1210 4
2778448 10.1021/np50063a002 P388 4
18975929 10.1021/jm801028c MC-38 4
2778448 10.1021/np50063a002 Aedes aegypti 3
2199608 10.1021/np50068a001 Aedes aegypti 3
10882377 10.1021/jm990575a K562 3
10882377 10.1021/jm990575a HL-60 3
11123988 10.1021/jm000911j Unchecked 3
2778448 10.1021/np50063a002 Spodoptera eridania 3
2199608 10.1021/np50068a001 Tetranychus urticae 3
2778448 10.1021/np50063a002 Tetranychus urticae 3
24308999 10.1016/j.ejmech.2013.11.012 L1210 3
11123988 10.1021/jm000911j Mitochondrial complex I; NADH oxidoreductase 2
12852747 10.1021/jm020548b KB 2
2778448 10.1021/np50063a002 HT-29 2

Data from ChEMBL 36 via Core Engine