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Compound Detail

CHEMBL4282105

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CCOC(=O)c1ccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282105
Phase Preclinical
Structure Type MOL
InChI Key FTVZKYFNHVWEKW-AATRIKPKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
3.63
ALogP
8
HBA
0
HBD
92.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O5
MW 421.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.23 4.23 59220.0 1
HCT-116
CHEMBL394
 IC50 4.1 4.1 78900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 59220.0 nM 4.23 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30108729
HCT-116 IC50 = 78900.0 nM 4.1 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 30108729

Literature References

PubMed DOI Target Context # Activities
30108729 10.1039/C7MD00267J PC-3 1
30108729 10.1039/C7MD00267J MCF7 1
30108729 10.1039/C7MD00267J HCT-116 1

Data from ChEMBL 36 via Core Engine