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Compound Detail

CHEMBL3753938

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Cc1nc(-c2cc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3[nH]2)sc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753938
Phase Preclinical
Structure Type MOL
InChI Key ANAPLCBLLYRRIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
5.00
ALogP
6
HBA
2
HBD
118.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13N3O5S
MW 395.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.8 15.9 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 8093.07 nM Rattus norvegicus
T1/2 4.033 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.9 nM 7.8 Inhibition of butter milk xanthine oxidase (unknown origin) assessed as initial ... 26774578

Literature References

PubMed DOI Target Context # Activities
26774578 10.1016/j.bmcl.2015.12.055 Rattus norvegicus 2
26774578 10.1016/j.bmcl.2015.12.055 Unchecked 1
26774578 10.1016/j.bmcl.2015.12.055 Liver microsome 1

Data from ChEMBL 36 via Core Engine