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Compound Detail

CHEMBL4877512

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CS(=O)(=O)[O-].FC(F)(F)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877512
Phase Preclinical
Structure Type MOL
InChI Key SNUIKUVGJLNROJ-UHFFFAOYSA-M
Parent Compound CHEMBL5028946
Active Moiety CHEMBL5028946
7
Targets
8
Activities
2
Assay Types
22
PK Parameters
10
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
6.69
ALogP
0
HBA
2
HBD
31.6
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 C25H19F3N2O3S
MW 484.50
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 6 meas. best 6.77
Kd 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.96 6.81 110.0 2
BT-549
CHEMBL614072
 IC50 6.77 6.77 170.0 1
SW-620
CHEMBL612262
 IC50 6.75 6.75 180.0 1
MDA-MB-231
CHEMBL400
 IC50 6.66 6.66 220.0 1
HCT-116
CHEMBL394
 IC50 6.57 6.57 270.0 1
MCF-10A
CHEMBL614321
 IC50 5.37 5.37 4290.0 1
NCM460
CHEMBL4483264
 IC50 5.17 5.17 6840.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1116.0 ng.hr.mL-1 Rattus norvegicus
AUC 1731.98 ng.hr.mL-1 Rattus norvegicus
AUC 2245.71 ng.hr.mL-1 Rattus norvegicus
AUC 3947.28 ng.hr.mL-1 Rattus norvegicus
CL 7.5 mL.min-1.kg-1 Rattus norvegicus
CL 4.667 mL.min-1.kg-1 Rattus norvegicus
Cmax 2258.86 nM Rattus norvegicus
Cmax 4203.9 nM Rattus norvegicus
Cmax 368.26 nM Rattus norvegicus
Cmax 522.09 nM Rattus norvegicus
F 20.12 % Rattus norvegicus
F 22.79 % Rattus norvegicus
MRT 4.31 hr Rattus norvegicus
MRT 3.59 hr Rattus norvegicus
MRT 12.32 hr Rattus norvegicus
MRT 14.5 hr Rattus norvegicus
T1/2 4.05 hr Rattus norvegicus
T1/2 5.91 hr Rattus norvegicus
T1/2 5.28 hr Rattus norvegicus
T1/2 6.81 hr Rattus norvegicus
Tmax 5.33 hr Rattus norvegicus
Tmax 5.33 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 = 110.0 nM 6.96 Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 59... 33279290
BT-549 IC50 = 170.0 nM 6.77 Cytotoxicity against human BT-549 cells assessed as inhibition of cell growth me... 33279290
SW-620 IC50 = 180.0 nM 6.75 Cytotoxicity against human SW-620 cells assessed as inhibition of cell growth me... 33279290
MDA-MB-231 IC50 = 220.0 nM 6.66 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 33279290
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 217.0 nM 6.66 Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 59... 33279290
HCT-116 IC50 = 270.0 nM 6.57 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... 33279290
MCF-10A IC50 = 4290.0 nM 5.37 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... 33279290
NCM460 IC50 = 6840.0 nM 5.17 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 24
33279290 10.1016/j.ejmech.2020.113020 MDA-MB-231 6
33279290 10.1016/j.ejmech.2020.113020 HCT-116 6
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 Nuclear receptor subfamily 4immunitygroup A member 1 4
33279290 10.1016/j.ejmech.2020.113020 MEF 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