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Compound Detail

CHEMBL1671971

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COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671971
Phase Preclinical
Structure Type MOL
InChI Key OBBIOCQFTMNSJI-PXNMLYILSA-N
5
Targets
10
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
4.70
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11F3N2O4S
MW 420.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 7 meas. best 7.48
EC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 7.48 6.83 33.0 4
Estrogen receptor
CHEMBL206
 EC50 7.27 7.27 54.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.26 6.26 550.0 1
Steroid hormone receptor ERR1
CHEMBL3429
 EC50 6.05 6.05 900.0 1
Steroid hormone receptor ERR2
CHEMBL3751
 EC50 5.8 5.8 1600.0 1
Estrogen receptor
CHEMBL206
 IC50 5.66 5.66 2200.0 1
Estrogen-related receptor gamma
CHEMBL4245
 IC50 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 84400.0 ng.hr.mL-1 Rattus norvegicus
AUC 30300.0 ng.hr.mL-1 Mus musculus
AUC 228200.0 ng.hr.mL-1 Canis lupus familiaris
AUC 71800.0 ng.hr.mL-1 Macaca fascicularis
AUC 30000.0 ng.hr.mL-1 Rattus norvegicus
AUC 30000.0 ng.hr.mL-1 Mus musculus
AUC 30000.0 ng.hr.mL-1 Canis lupus familiaris
AUC 30000.0 ng.hr.mL-1 Macaca fascicularis
AUC 1400.0 ng.hr.mL-1 Rattus norvegicus
AUC 6800.0 ng.hr.mL-1 Rattus norvegicus
AUC 58900.0 ng.hr.mL-1 Rattus norvegicus
AUC 168300.0 ng.hr.mL-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.01 mL.min-1.kg-1 Mus musculus
CL 0.87 mL.min-1.kg-1 Canis lupus familiaris
CL 0.72 mL.min-1.kg-1 Macaca fascicularis
Cmax 14986.8 nM Rattus norvegicus
Cmax 16176.23 nM Mus musculus
Cmax 34017.65 nM Canis lupus familiaris
Cmax 9991.2 nM Macaca fascicularis
Cmax 16176.23 nM Mus musculus
Cmax 12845.83 nM Mus musculus
Cmax 190.31 nM Rattus norvegicus
Cmax 785.02 nM Rattus norvegicus
Cmax 6565.64 nM Rattus norvegicus
Cmax 22123.37 nM Rattus norvegicus
F 77.0 % Rattus norvegicus
F 147.0 % Mus musculus
F 91.0 % Canis lupus familiaris
F 118.0 % Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 33.0 nM 7.48 Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-c... 31097997
Steroid hormone receptor ERR1 IC50 = 40.0 nM 7.4 Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recrui... 21218783
Estrogen receptor EC50 = 54.0 nM 7.27 Agonist activity at N-terminal His-tagged ERRalpha (unknown origin) (145 to 423 ... 37857142
Estrogen receptor beta IC50 = 550.0 nM 6.26 Binding affinity to ERbeta by fluorescence polarization assay 21218783
Steroid hormone receptor ERR1 IC50 = 600.0 nM 6.22 Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-S... 21218783
Steroid hormone receptor ERR1 IC50 = 600.0 nM 6.22 Antagonist activity at human ERRalpha LBD by cell based luciferase reporter gene... 21218783
Steroid hormone receptor ERR1 EC50 = 900.0 nM 6.05 Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labe... 21218783
Steroid hormone receptor ERR2 EC50 = 1600.0 nM 5.8 Agonist activity at ZFP-fused ERRbeta LBD expressed in HEK293 cells by TR-FRET a... 21218783
Estrogen receptor IC50 = 2200.0 nM 5.66 Binding affinity to ERalpha by fluorescence polarization assay 21218783
Estrogen-related receptor gamma IC50 = 2800.0 nM 5.55 Antagonist activity at ERRgamma LBD assessed as inhibition of recruitment of GST... 21218783

Literature References

PubMed DOI Target Context # Activities
21218783 10.1021/jm101063h Mus musculus 58
21218783 10.1021/jm101063h Rattus norvegicus 47
21218783 10.1021/jm101063h Cynomolgus monkey 9
21218783 10.1021/jm101063h Canis familiaris 9
21218783 10.1021/jm101063h Steroid hormone receptor ERR1 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21218783 10.1021/jm101063h Peroxisome proliferator-activated receptor gamma 4
21218783 10.1021/jm101063h Estrogen receptor 4
21218783 10.1021/jm101063h Estrogen receptor beta 4
21218783 10.1021/jm101063h Oxysterols receptor LXR-beta 2
- 10.6019/CHEMBL4495565 Vero C1008 2
21218783 10.1021/jm101063h Retinoic acid receptor RXR-alpha 2
21218783 10.1021/jm101063h Peroxisome proliferator-activated receptor delta 2
21218783 10.1021/jm101063h Peroxisome proliferator-activated receptor alpha 2
21218783 10.1021/jm101063h Unchecked 2
21218783 10.1021/jm101063h Estrogen-related receptor gamma 2
21218783 10.1021/jm101063h Retinoic acid receptor alpha 2
21218783 10.1021/jm101063h Oxysterols receptor LXR-alpha 2
21218783 10.1021/jm101063h Steroid hormone receptor ERR2 2
21218783 10.1021/jm101063h Liver microsomes 2

Data from ChEMBL 36 via Core Engine