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Compound Detail

CHEMBL4867199

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CS(=O)(=O)[O-].Cn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867199
Phase Preclinical
Structure Type MOL
InChI Key PXFDXVREKLYKIR-UHFFFAOYSA-M
Parent Compound CHEMBL5028857
Active Moiety CHEMBL5028857
7
Targets
8
Activities
2
Assay Types
11
PK Parameters
11
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
6.70
ALogP
1
HBA
1
HBD
20.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F3N2O3S
MW 498.53
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 6 meas. best 7.4
Kd 2 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 7.48 7.33 33.0 2
BT-549
CHEMBL614072
 IC50 7.4 7.4 40.0 1
MDA-MB-231
CHEMBL400
 IC50 7.22 7.22 60.0 1
HCT-116
CHEMBL394
 IC50 7.05 7.05 90.0 1
SW-620
CHEMBL612262
 IC50 7.0 7.0 100.0 1
MCF-10A
CHEMBL614321
 IC50 5.66 5.66 2190.0 1
NCM460
CHEMBL4483264
 IC50 5.33 5.33 4630.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 501.35 ng.hr.mL-1 Rattus norvegicus
AUC 733.56 ng.hr.mL-1 Rattus norvegicus
CL 17.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1390.08 nM Rattus norvegicus
Cmax 143.59 nM Rattus norvegicus
F 14.63 % Rattus norvegicus
MRT 0.56 hr Rattus norvegicus
MRT 9.59 hr Rattus norvegicus
T1/2 2.66 hr Rattus norvegicus
T1/2 4.49 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 33.0 nM 7.48 Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 59... 33279290
BT-549 IC50 = 40.0 nM 7.4 Cytotoxicity against human BT-549 cells assessed as inhibition of cell growth me... 33279290
MDA-MB-231 IC50 = 60.0 nM 7.22 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 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
HCT-116 IC50 = 90.0 nM 7.05 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 = 2190.0 nM 5.66 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... 33279290
NCM460 IC50 = 4630.0 nM 5.33 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 ADMET 15
33279290 10.1016/j.ejmech.2020.113020 Nuclear receptor subfamily 4immunitygroup A member 1 7
33279290 10.1016/j.ejmech.2020.113020 MDA-MB-231 7
33279290 10.1016/j.ejmech.2020.113020 HCT-116 7
33279290 10.1016/j.ejmech.2020.113020 BT-549 6
33279290 10.1016/j.ejmech.2020.113020 SW-620 6
33279290 10.1016/j.ejmech.2020.113020 MEF 3
33279290 10.1016/j.ejmech.2020.113020 Unchecked 2
33279290 10.1016/j.ejmech.2020.113020 MCF-10A 1
33279290 10.1016/j.ejmech.2020.113020 NCM460 1
33279290 10.1016/j.ejmech.2020.113020 Mus musculus 1

Data from ChEMBL 36 via Core Engine