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Compound Detail

CHEMBL229030

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O=S(=O)(Nc1nccs1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229030
Phase Preclinical
Structure Type MOL
InChI Key KHZNXGUTNUHGAC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
4.89
ALogP
6
HBA
2
HBD
84.0
PSA (Ų)
0.48
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 C18H13ClN4O2S2
MW 416.92
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.93

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 74000.0 nM 4.13 Cytotoxicity against HUVEC after 24 hrs by MTT assay 17591441

Literature References

PubMed DOI Target Context # Activities
25920564 10.1016/j.bmcl.2015.04.014 HepG2 6
25920564 10.1016/j.bmcl.2015.04.014 HeLa 6
25920564 10.1016/j.bmcl.2015.04.014 Plasmodium falciparum 2
25920564 10.1016/j.bmcl.2015.04.014 Unchecked 2
17591441 10.1016/j.bmcl.2007.05.104 HUVEC 1

Data from ChEMBL 36 via Core Engine