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Compound Detail

CHEMBL4128628

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COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128628
Phase Preclinical
Structure Type MOL
InChI Key NMNCKQBANQDLNR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.09
ALogP
7
HBA
1
HBD
93.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O4S
MW 476.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.04

Activity Summary

IC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.38 5.38 4200.0 1
DU-145
CHEMBL613508
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28648953
DU-145 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human DU145 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