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Compound Detail

CHEMBL3771178

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O=C1OC[C@]2(O)Nc3c(c4cccnc4c4ncccc34)[C@@H](c3ccccc3OC(F)(F)F)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771178
Phase Preclinical
Structure Type MOL
InChI Key CBQYGRZQYVBGSA-JTUHZDRVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.4
MW (Da)
4.10
ALogP
7
HBA
2
HBD
93.6
PSA (Ų)
0.34
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 C24H16F3N3O4
MW 467.40
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.09

Activity Summary

IC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 6.78 6.78 165.0 1
MCF7
CHEMBL387
 IC50 6.54 6.54 288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 165.0 nM 6.78 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 26854430
MCF7 IC50 = 288.0 nM 6.54 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 Unchecked 8
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