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Compound Detail

CHEMBL5271475

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O=C1OC[C@@H]2Cc3cc4c(cc3[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N12)OCCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271475
Phase Preclinical
Structure Type MOL
InChI Key WXFLNRYBYXLTDB-KBXCAEBGSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.3
MW (Da)
4.96
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F6NO4
MW 459.34
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.33

Activity Summary

IC50 4 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.25 7.25 56.8 1
MCF7
CHEMBL387
 IC50 7.0 7.0 100.1 1
K562
CHEMBL385
 IC50 6.7 6.7 201.5 1
HCT-116
CHEMBL394
 IC50 6.5 6.5 312.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 56.8 nM 7.25 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 36471625
MCF7 IC50 = 100.1 nM 7.0 Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... 36471625
K562 IC50 = 201.5 nM 6.7 Antiproliferative activity against human K562 cells measured after 72 hrs by MTT... 36471625
HCT-116 IC50 = 312.4 nM 6.5 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 36471625

Literature References

PubMed DOI Target Context # Activities
36471625 10.1021/acs.jmedchem.2c01595 K562 1
36471625 10.1021/acs.jmedchem.2c01595 MCF7 1
36471625 10.1021/acs.jmedchem.2c01595 HT-29 1
36471625 10.1021/acs.jmedchem.2c01595 HCT-116 1

Data from ChEMBL 36 via Core Engine