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Compound Detail

CHEMBL4291901

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O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccccc2)=NN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291901
Phase Preclinical
Structure Type MOL
InChI Key AHIATZZLZYGMTB-ATJXCDBQSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
3.15
ALogP
6
HBA
2
HBD
111.4
PSA (Ų)
0.49
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 C21H16N4O4S
MW 420.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

IC50 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.3 5.05 5040.0 2
A549
CHEMBL392
 IC50 4.42 4.42 38000.0 1
HCT-116
CHEMBL394
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5040.0 nM 5.3 Inhibition of recombinant Candida albicans SAP2 using Dabcyl-Arg-Lys-Pro-Ala-Leu... 32623209
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of human topoisomerase-2 assessed as reduction in relaxation of super... 30109001
A549 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30109001
HCT-116 IC50 = 78000.0 nM 4.11 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 3
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1
32623209 10.1016/j.ejmech.2020.112515 Unchecked 1

Data from ChEMBL 36 via Core Engine