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Compound Detail

CHEMBL573146

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COc1ccc(-c2c[nH]c3c2C(=O)c2ccn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573146
Phase Preclinical
Structure Type MOL
InChI Key UZPRTKRKTADTGF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.81
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N2O5S
MW 446.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.61 4.61 24600.0 1
A549
CHEMBL392
 IC50 4.11 4.11 77600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 24600.0 nM 4.61 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 19897281
A549 IC50 = 77600.0 nM 4.11 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 19897281

Literature References

PubMed DOI Target Context # Activities
23218716 10.1016/j.bmcl.2012.11.036 Indoleamine 2,3-dioxygenase 1 2
19897281 10.1016/j.ejmech.2009.10.019 NON-PROTEIN TARGET 1
19897281 10.1016/j.ejmech.2009.10.019 A549 1
19897281 10.1016/j.ejmech.2009.10.019 PC-3 1
23218716 10.1016/j.bmcl.2012.11.036 Tryptophan 2,3-dioxygenase 1
23218716 10.1016/j.bmcl.2012.11.036 ADMET 1

Data from ChEMBL 36 via Core Engine