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Compound Detail

CHEMBL3771249

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COc1cc([C@@H]2c3c(c4cccnc4c4ncccc34)N[C@@]3(O)COC(=O)[C@H]23)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771249
Phase Preclinical
Structure Type MOL
InChI Key WNKQNZAAFIZYDF-VDABOFBKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
2.94
ALogP
9
HBA
2
HBD
112.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N3O6
MW 457.44
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.68

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 5.4 5.4 4002.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 4002.0 nM 5.4 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 26854430
MCF7 IC50 = 7250.0 nM 5.14 Antiproliferative activity against human MCF7 cells after 96 hrs by propidium io... 26854430

Literature References

PubMed DOI Target Context # Activities
26854430 10.1016/j.ejmech.2015.12.037 MCF7 1
26854430 10.1016/j.ejmech.2015.12.037 CWR22R 1

Data from ChEMBL 36 via Core Engine