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Compound Detail

CHEMBL4127666

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CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)sc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127666
Phase Preclinical
Structure Type MOL
InChI Key PPRKQSPEZNECHE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.42
ALogP
8
HBA
1
HBD
110.6
PSA (Ų)
0.31
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 C24H26N4O5S
MW 482.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.87

Activity Summary

IC50 2 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.49 5.49 3210.0 1
PC-3
CHEMBL390
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 3210.0 nM 5.49 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28648953
PC-3 IC50 = 8200.0 nM 5.09 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