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Compound Detail

CHEMBL4127243

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COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)Nc4ccccc4)c4cc(Br)ccc43)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127243
Phase Preclinical
Structure Type MOL
InChI Key AYSNLFONUIYTOF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

563.4
MW (Da)
5.48
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19BrN4O4S
MW 563.43
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.98

Activity Summary

IC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.25 5.25 5600.0 1
HCT-15
CHEMBL612263
 IC50 4.9 4.9 12500.0 1
PC-3
CHEMBL390
 IC50 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28648953
HCT-15 IC50 = 12500.0 nM 4.9 Antiproliferative activity against human HCT15 cells after 48 hrs by MTT assay 28648953
PC-3 IC50 = 13600.0 nM 4.87 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
28648953 10.1016/j.ejmech.2017.06.025 Unchecked 1

Data from ChEMBL 36 via Core Engine