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Compound Detail

CHEMBL585744

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CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585744
Phase Preclinical
Structure Type MOL
InChI Key USYVBPXJSBDUTJ-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
3.05
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N6O3S
MW 506.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.80

Activity Summary

EC50 6 meas. best 5.96
IC50 2 meas. best 6.05
Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 Ki 6.16 6.16 700.0 1
Autotaxin
CHEMBL3691
 IC50 6.05 6.05 900.0 1
Staphylococcus aureus
CHEMBL352
 EC50 5.96 5.3517 1100.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin Ki = 700.0 nM 6.16 Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231... 20041668
Autotaxin IC50 = 900.0 nM 6.05 Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockad... 20041668
Staphylococcus aureus EC50 = 1100.0 nM 5.96 Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... 31307763
Staphylococcus aureus EC50 = 3300.0 nM 5.48 Potentiation of mitomycin-c-induced antibacterial activity against methicillin r... 31307763
Staphylococcus aureus EC50 = 5900.0 nM 5.23 Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... 31307763
Staphylococcus aureus EC50 = 6500.0 nM 5.19 Potentiation of H2O2-induced antibacterial activity against methicillin resistan... 31307763
Staphylococcus aureus EC50 = 6900.0 nM 5.16 Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... 31307763
Staphylococcus aureus EC50 = 8200.0 nM 5.09 Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... 31307763

Literature References

PubMed DOI Target Context # Activities
31307763 10.1016/j.bmc.2019.06.025 Staphylococcus aureus 10
20041668 10.1021/jm9012328 Autotaxin 3
31307763 10.1016/j.bmc.2019.06.025 DNA gyrase 2
31307763 10.1016/j.bmc.2019.06.025 Unchecked 2
20041668 10.1021/jm9012328 Glycerophosphocholine cholinephosphodiesterase ENPP6 1
20041668 10.1021/jm9012328 Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 1
31307763 10.1016/j.bmc.2019.06.025 Escherichia coli 1
27544588 10.1016/j.bmc.2016.08.004 Autotaxin 1

Data from ChEMBL 36 via Core Engine