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Compound Detail

CHEMBL4286357

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O=C1OC(CO)(CO)C(c2ccc(Br)cc2)=C1c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286357
Phase Preclinical
Structure Type MOL
InChI Key JCUMNGISGQJVOS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

444.1
MW (Da)
3.95
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13BrCl2O4
MW 444.11
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.05

Literature References

PubMed DOI Target Context # Activities
29223099 10.1016/j.ejmech.2017.11.078 Klebsiella pneumoniae 4
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus aureus 4
29223099 10.1016/j.ejmech.2017.11.078 TERT-RPE1 2
29223099 10.1016/j.ejmech.2017.11.078 Pichia kudriavzevii 2
29223099 10.1016/j.ejmech.2017.11.078 Candida albicans 2
29223099 10.1016/j.ejmech.2017.11.078 Pseudomonas aeruginosa 2
29223099 10.1016/j.ejmech.2017.11.078 Escherichia coli 2
29223099 10.1016/j.ejmech.2017.11.078 Enterococcus sp. 2
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus epidermidis 2
29223099 10.1016/j.ejmech.2017.11.078 HepG2 2
29223099 10.1016/j.ejmech.2017.11.078 PC-3 2
29223099 10.1016/j.ejmech.2017.11.078 HL-60 2
29223099 10.1016/j.ejmech.2017.11.078 K562 2
29223099 10.1016/j.ejmech.2017.11.078 Trichosporon asahii 1
29223099 10.1016/j.ejmech.2017.11.078 Clavispora lusitaniae 1
29223099 10.1016/j.ejmech.2017.11.078 Trichophyton mentagrophytes 1
29223099 10.1016/j.ejmech.2017.11.078 Nakaseomyces glabratus 1
29223099 10.1016/j.ejmech.2017.11.078 Candida tropicalis 1
29223099 10.1016/j.ejmech.2017.11.078 Candida parapsilosis 1
29223099 10.1016/j.ejmech.2017.11.078 MCF7 1

Data from ChEMBL 36 via Core Engine