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Compound Detail

CHEMBL1798027

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CCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1798027
Phase Preclinical
Structure Type MOL
InChI Key KNVYIYGEARCNOK-CIAFOILYSA-N
3
Targets
8
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
3.67
ALogP
4
HBA
3
HBD
87.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5S
MW 329.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.36

Activity Summary

IC50 5 meas. best 5.22
EC50 3 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 5.62 5.62 2400.0 1
Unchecked
CHEMBL612545
 IC50 5.22 4.97 6000.0 2
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.01 4.6733 9800.0 3
Unchecked
CHEMBL612545
 EC50 4.92 4.76 12000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUClast - - Rattus norvegicus
CL 80.3 mL.min-1.g-1 Homo sapiens
CL 80.3 mL.min-1.g-1 Homo sapiens
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 80.3 mL.min-1.g-1 Homo sapiens
CL 9.6 mL.min-1.g-1 Homo sapiens
CL 80.3 mL.min-1.g-1 Homo sapiens
CL 9.6 mL.min-1.g-1 Homo sapiens
Cmax - - Rattus norvegicus
F - % Rattus norvegicus
T1/2 8.12 hr Rat sialodacryoadenitis coronavirus
T1/2 0.48 hr Homo sapiens
T1/2 0.48 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
T1/2 0.48 hr Homo sapiens
T1/2 4.0 hr Homo sapiens
t1/2 - - Rattus norvegicus
T1/2 0.48 hr Homo sapiens
T1/2 4.0 hr Homo sapiens
Tmax - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 2400.0 nM 5.62 Antiviral activity against luciferase reporting full length Yellow fever virus i... 21612931
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Escherichia coli UPPP expressed in Escherichia coli C41(DE3) using... 28248504
Mycolicibacterium smegmatis IC50 = 9800.0 nM 5.01 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Mycolicibacterium smegmatis IC50 = 11000.0 nM 4.96 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Unchecked EC50 = 12000.0 nM 4.92 Induction of proton motive force collapse in Escherichia coli inverted membrane ... 28248504
Unchecked IC50 = 19000.0 nM 4.72 Inhibition of Escherichia coli UPPS using IPP and FPP as substrate preincubated ... 28248504
Unchecked EC50 = 25000.0 nM 4.6 Induction of proton motive force collapse in Escherichia coli inverted membrane ... 28248504
Mycolicibacterium smegmatis IC50 = 89000.0 nM 4.05 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809

Literature References

PubMed DOI Target Context # Activities
24387054 10.1021/jm401905m Staphylococcus aureus 19
28248504 10.1021/acs.jmedchem.6b01780 Enterococcus faecalis 16
28248504 10.1021/acs.jmedchem.6b01780 Enterococcus faecium 11
28248504 10.1021/acs.jmedchem.6b01780 Escherichia coli 9
28436655 10.1021/acs.jmedchem.7b00392 ADMET 7
28248504 10.1021/acs.jmedchem.6b01780 Unchecked 5
29126738 10.1016/j.ejmech.2017.10.048 Rattus norvegicus 5
28248504 10.1021/acs.jmedchem.6b01780 Bacillus subtilis 4
27918995 10.1016/j.ejmech.2016.11.042 Liver 4
27918995 10.1016/j.ejmech.2016.11.042 Unchecked 4
37235809 10.1021/acs.jmedchem.3c00398 Mycolicibacterium smegmatis 4
28846967 10.1016/j.ejmech.2017.08.039 ADMET 4
24387054 10.1021/jm401905m MDCK 3
21612931 10.1016/j.bmc.2011.04.041 ADMET 3
24387054 10.1021/jm401905m Caco-2 2
27187739 10.1021/acs.jmedchem.6b00233 Staphylococcus aureus 2
21612931 10.1016/j.bmc.2011.04.041 Yellow fever virus 2
27918995 10.1016/j.ejmech.2016.11.042 Staphylococcus aureus 2
28248504 10.1021/acs.jmedchem.6b01780 Acinetobacter baumannii 2
28248504 10.1021/acs.jmedchem.6b01780 Enterobacter cloacae 2

Data from ChEMBL 36 via Core Engine