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Compound Detail

CHEMBL4285327

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COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(NC(=O)c3ccccc3)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285327
Phase Preclinical
Structure Type MOL
InChI Key GROBEHRPLIFDPI-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.71
ALogP
7
HBA
1
HBD
95.3
PSA (Ų)
0.36
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 C27H24N4O4
MW 468.51
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.12 4.12 76810.0 1
MCF7
CHEMBL387
 IC50 4.06 4.06 86690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 76810.0 nM 4.12 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30108729
MCF7 IC50 = 86690.0 nM 4.06 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30108729

Literature References

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

Data from ChEMBL 36 via Core Engine