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Compound Detail

CHEMBL4174856

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CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174856
Phase Preclinical
Structure Type MOL
InChI Key BQNYTHNYGPJDQV-FHNILQQJSA-N
1
Targets
1
Activities
1
Assay Types
30
PK Parameters
18
Publications
0
Known Names

Molecular Properties

553.0
MW (Da)
5.84
ALogP
6
HBA
0
HBD
58.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21ClF4N4O2S
MW 552.98
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 7.64 7.64 23.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14626.0 ng.hr.mL-1 Mus musculus
AUC 5411.0 ng.hr.mL-1 Rattus norvegicus
AUC 6233.0 ng.hr.mL-1 Mus musculus
AUC 34519.0 ng.hr.mL-1 Mus musculus
AUC 16.55 ng.hr.mL-1 Rattus norvegicus
AUC 16.69 ng.hr.mL-1 Rattus norvegicus
AUC 9.569 ng.hr.mL-1 Rattus norvegicus
AUC 3.484 ng.hr.mL-1 Rattus norvegicus
AUC 1764.0 ng.hr.mL-1 Rattus norvegicus
AUC 3202.0 ng.hr.mL-1 Rattus norvegicus
AUC 5985.0 ng.hr.mL-1 Rattus norvegicus
AUC 10759.0 ng.hr.mL-1 Rattus norvegicus
AUC 18053.0 ng.hr.mL-1 Rattus norvegicus
AUC 23907.0 ng.hr.mL-1 Rattus norvegicus
AUC 92049.0 ng.hr.mL-1 Rattus norvegicus
AUC 85864.0 ng.hr.mL-1 Rattus norvegicus
AUC 1396.0 ng.hr.mL-1 Rattus norvegicus
AUC 2148.0 ng.hr.mL-1 Rattus norvegicus
AUC 3937.0 ng.hr.mL-1 Rattus norvegicus
AUC 5912.0 ng.hr.mL-1 Rattus norvegicus
AUC 16891.0 ng.hr.mL-1 Rattus norvegicus
AUC 31562.0 ng.hr.mL-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Mus musculus
CL 23.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 3607.73 nM Mus musculus
Cmax 1235.13 nM Rattus norvegicus
Cmax 1499.15 nM Mus musculus
Cmax 7275.13 nM Mus musculus
Cmax 473.8 nM Rattus norvegicus
Cmax 571.45 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 23.0 nM 7.64 Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inh... 28735214

Literature References

PubMed DOI Target Context # Activities
28735214 10.1016/j.ejmech.2017.07.015 Rattus norvegicus 409
28735214 10.1016/j.ejmech.2017.07.015 Mus musculus 16
28735214 10.1016/j.ejmech.2017.07.015 ADMET 6
28735214 10.1016/j.ejmech.2017.07.015 Unchecked 4
28735214 10.1016/j.ejmech.2017.07.015 Peroxisome proliferator-activated receptor alpha 2
28735214 10.1016/j.ejmech.2017.07.015 Peroxisome proliferator-activated receptor delta 2
28735214 10.1016/j.ejmech.2017.07.015 Oxysterols receptor LXR-alpha 2
28735214 10.1016/j.ejmech.2017.07.015 Oxysterols receptor LXR-beta 2
28735214 10.1016/j.ejmech.2017.07.015 Retinoic acid receptor RXR-alpha 2
28735214 10.1016/j.ejmech.2017.07.015 Estrogen receptor beta 1
28735214 10.1016/j.ejmech.2017.07.015 Peroxisome proliferator-activated receptor gamma 1
28735214 10.1016/j.ejmech.2017.07.015 Retinoic acid receptor beta 1
28735214 10.1016/j.ejmech.2017.07.015 Retinoic acid receptor RXR-beta 1
28735214 10.1016/j.ejmech.2017.07.015 Steroid hormone receptor ERR2 1
28735214 10.1016/j.ejmech.2017.07.015 Estrogen-related receptor gamma 1
28735214 10.1016/j.ejmech.2017.07.015 Sodium channel protein type 2 subunit alpha 1
28735214 10.1016/j.ejmech.2017.07.015 Estrogen receptor 1
28735214 10.1016/j.ejmech.2017.07.015 Steroid hormone receptor ERR1 1

Data from ChEMBL 36 via Core Engine