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Compound Detail

CHEMBL3769803

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COc1cc(OC(F)(F)F)ccc1[C@@H]1c2c(c3cccnc3c3ncccc23)N[C@@]2(O)COC(=O)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769803
Phase Preclinical
Structure Type MOL
InChI Key DDTMHYJZAKYSMI-ROMRWMGNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
4.11
ALogP
8
HBA
2
HBD
102.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F3N3O5
MW 497.43
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 6.49 6.49 322.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 396.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 322.0 nM 6.49 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 26854430
MCF7 IC50 = 396.0 nM 6.4 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