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Compound Detail

CHEMBL4127954

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CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)NC3CC3)c3ccccc32)sc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127954
Phase Preclinical
Structure Type MOL
InChI Key KBDPIFXQDXUTMM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
2.68
ALogP
8
HBA
2
HBD
119.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O5S
MW 454.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.88

Activity Summary

IC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.34 5.34 4600.0 1
PC-3
CHEMBL390
 IC50 5.07 5.07 8500.0 1
HCT-15
CHEMBL612263
 IC50 4.99 4.99 10300.0 1
A549
CHEMBL392
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28648953
PC-3 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28648953
HCT-15 IC50 = 10300.0 nM 4.99 Antiproliferative activity against human HCT15 cells after 48 hrs by MTT assay 28648953
A549 IC50 = 20900.0 nM 4.68 Antiproliferative activity against human A549 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