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Compound Detail

CHEMBL583257

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

Basic Information

ChEMBL ID CHEMBL583257
Phase Preclinical
Structure Type MOL
InChI Key DORVZIYMQNAKAD-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.0
MW (Da)
2.68
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.55
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 C21H21ClN6O3S
MW 472.96
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

EC50 6 meas. best 6.51
Ki 2 meas. best 5.58
IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 6.51 5.4217 310.0 6
Autotaxin
CHEMBL3691
 IC50 5.6 5.6 2500.0 1
Autotaxin
CHEMBL3691
 Ki 5.58 4.955 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 310.0 nM 6.51 Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... 31307763
Autotaxin IC50 = 2500.0 nM 5.6 Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockad... 20041668
Autotaxin Ki = 2600.0 nM 5.58 Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 ... 20041668
Staphylococcus aureus EC50 = 4500.0 nM 5.35 Potentiation of mitomycin-c-induced antibacterial activity against methicillin r... 31307763
Staphylococcus aureus EC50 = 6000.0 nM 5.22 Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... 31307763
Staphylococcus aureus EC50 = 6200.0 nM 5.21 Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... 31307763
Staphylococcus aureus EC50 = 6900.0 nM 5.16 Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... 31307763
Staphylococcus aureus EC50 = 8400.0 nM 5.08 Potentiation of H2O2-induced antibacterial activity against methicillin resistan... 31307763
Autotaxin Ki = 47300.0 nM 4.33 Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated fr... 20041668

Literature References

PubMed DOI Target Context # Activities
31307763 10.1016/j.bmc.2019.06.025 Staphylococcus aureus 11
20041668 10.1021/jm9012328 Autotaxin 4
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

Data from ChEMBL 36 via Core Engine