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Compound Detail

CHEMBL4473986

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O=C1O[C@H]([C@@H](O)Cn2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473986
Phase Preclinical
Structure Type MOL
InChI Key VHUXLRFHIVRHQC-LOSJGSFVSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

619.5
MW (Da)
5.91
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23F6N3O5
MW 619.52
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.35

Activity Summary

IC50 8 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.54 4.54 28890.0 1
HepG2
CHEMBL395
 IC50 4.47 4.47 33780.0 1
HeLa
CHEMBL399
 IC50 4.45 4.45 35530.0 1
MCF7
CHEMBL387
 IC50 4.34 4.34 45890.0 1
SW-620
CHEMBL612262
 IC50 4.31 4.31 49200.0 1
HCT-116
CHEMBL394
 IC50 4.24 4.24 57190.0 1
CFPAC-1
CHEMBL613506
 IC50 4.18 4.18 66470.0 1
HFF
CHEMBL614071
 IC50 4.09 4.09 80690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 28890.0 nM 4.54 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
HepG2 IC50 = 33780.0 nM 4.47 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
HeLa IC50 = 35530.0 nM 4.45 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
MCF7 IC50 = 45890.0 nM 4.34 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
SW-620 IC50 = 49200.0 nM 4.31 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 31586832
HCT-116 IC50 = 57190.0 nM 4.24 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
CFPAC-1 IC50 = 66470.0 nM 4.18 Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... 31586832
HFF IC50 = 80690.0 nM 4.09 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832

Literature References

PubMed DOI Target Context # Activities
31586832 10.1016/j.ejmech.2019.111739 HFF 1
31586832 10.1016/j.ejmech.2019.111739 SW-620 1
31586832 10.1016/j.ejmech.2019.111739 MCF7 1
31586832 10.1016/j.ejmech.2019.111739 HepG2 1
31586832 10.1016/j.ejmech.2019.111739 HeLa 1
31586832 10.1016/j.ejmech.2019.111739 HCT-116 1
31586832 10.1016/j.ejmech.2019.111739 CFPAC-1 1
31586832 10.1016/j.ejmech.2019.111739 A549 1

Data from ChEMBL 36 via Core Engine