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Compound Detail

CHEMBL5549850

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O=C(Nc1nc2c(ccc3ccccc32)s1)C(=O)Nc1nc2c(ccc3ccccc32)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5549850
Phase Preclinical
Structure Type MOL
InChI Key HTGQJTPEWITNSB-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.79
ALogP
6
HBA
2
HBD
84.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14N4O2S2
MW 454.54
Aromatic Rings 6
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 5.21
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 5.21 5.21 6190.0 1
HCCLM3
CHEMBL5465453
 IC50 4.37 4.37 43140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 6190.0 nM 5.21 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 43140.0 nM 4.37 Antitumor activity against human HCCLM3 cells assessed as inhibition of cell gro... 38919032

Literature References

PubMed DOI Target Context # Activities
38919032 10.1021/acs.jmedchem.4c00242 Beta-1,3-glucuronyltransferase 3 1
38919032 10.1021/acs.jmedchem.4c00242 MHCC97H 1
38919032 10.1021/acs.jmedchem.4c00242 HCCLM3 1

Data from ChEMBL 36 via Core Engine