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Compound Detail

CHEMBL4857769

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CCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857769
Phase Preclinical
Structure Type MOL
InChI Key GYHOBWKIVVUPHI-UHFFFAOYSA-M
Parent Compound CHEMBL5027986
Active Moiety CHEMBL5027986
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
7.18
ALogP
1
HBA
1
HBD
20.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20ClF3N2
MW 452.91
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 7.3
Kd 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 7.44 7.31 36.0 2
BT-549
CHEMBL614072
 IC50 7.3 7.3 50.0 1
MDA-MB-231
CHEMBL400
 IC50 7.1 7.1 80.0 1
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
SW-620
CHEMBL612262
 IC50 7.0 7.0 100.0 1
MCF-10A
CHEMBL614321
 IC50 5.82 5.82 1500.0 1
NCM460
CHEMBL4483264
 IC50 5.51 5.51 3080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 36.0 nM 7.44 Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 59... 33279290
BT-549 IC50 = 50.0 nM 7.3 Cytotoxicity against human BT-549 cells assessed as inhibition of cell growth me... 33279290
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 66.0 nM 7.18 Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 59... 33279290
MDA-MB-231 IC50 = 80.0 nM 7.1 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 33279290
HCT-116 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... 33279290
SW-620 IC50 = 100.0 nM 7.0 Cytotoxicity against human SW-620 cells assessed as inhibition of cell growth me... 33279290
MCF-10A IC50 = 1500.0 nM 5.82 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... 33279290
NCM460 IC50 = 3080.0 nM 5.51 Cytotoxicity against human NCM460 cells assessed as inhibition of cell growth me... 33279290

Literature References

PubMed DOI Target Context # Activities
33279290 10.1016/j.ejmech.2020.113020 MEF 3
33279290 10.1016/j.ejmech.2020.113020 MDA-MB-231 2
33279290 10.1016/j.ejmech.2020.113020 HCT-116 2
33279290 10.1016/j.ejmech.2020.113020 Nuclear receptor subfamily 4immunitygroup A member 1 2
33279290 10.1016/j.ejmech.2020.113020 BT-549 1
33279290 10.1016/j.ejmech.2020.113020 MCF-10A 1
33279290 10.1016/j.ejmech.2020.113020 SW-620 1
33279290 10.1016/j.ejmech.2020.113020 NCM460 1

Data from ChEMBL 36 via Core Engine