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Compound Detail

CHEMBL4128255

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COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)NC4CC4)c4ccccc43)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128255
Phase Preclinical
Structure Type MOL
InChI Key FOZGGGYEVZUWCI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.36
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O4S
MW 448.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.06

Activity Summary

IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.26 5.26 5500.0 1
PC-3
CHEMBL390
 IC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28648953
PC-3 IC50 = 9400.0 nM 5.03 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28648953

Literature References

PubMed DOI Target Context # Activities
28648953 10.1016/j.ejmech.2017.06.025 PC-3 1
28648953 10.1016/j.ejmech.2017.06.025 DU-145 1
28648953 10.1016/j.ejmech.2017.06.025 A549 1
28648953 10.1016/j.ejmech.2017.06.025 HCT-15 1

Data from ChEMBL 36 via Core Engine