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Compound Detail

CHEMBL3893393

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CCSC[C@@](O)([C@@H](Nc1cccc2nc(C)ccc12)c1ccc(OC)c(F)c1Cl)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3893393
Phase Preclinical
Structure Type MOL
InChI Key NVBRVAKHESDYFE-FCHUYYIVSA-N
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

503.0
MW (Da)
6.54
ALogP
5
HBA
2
HBD
54.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClF4N2O2S
MW 502.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 7 meas. best 9.8
EC50 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.8 9.126 0.2 5
THP-1
CHEMBL614245
 IC50 9.8 9.8 0.2 1
Unchecked
CHEMBL612545
 EC50 9.2 9.2 0.6 1
Progesterone receptor
CHEMBL208
 IC50 6.1 6.1 794.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.1585 nM 9.8 Transrepression activity at glucocorticoid receptor in human THP1 cells assessed... 28043796
Glucocorticoid receptor IC50 = 0.1585 nM 9.8 Transrepression activity at glucocorticoid receptorin human HeLa cells assessed ... 28043796
THP-1 IC50 = 0.1585 nM 9.8 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
Glucocorticoid receptor IC50 = 0.47 nM 9.33 Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... 27810243
Unchecked EC50 = 0.631 nM 9.2 Inhibition of collagenase (unknown origin) transfected in human HeLa cells by lu... 32631518
Glucocorticoid receptor IC50 = 0.631 nM 9.2 Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... 28043796
Glucocorticoid receptor IC50 = 31.62 nM 7.5 Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... 28043796
Progesterone receptor IC50 = 794.33 nM 6.1 Binding affinity to recombinant human progesterone receptor expressed in baculov... 28043796

Literature References

PubMed DOI Target Context # Activities
28043796 10.1016/j.bmcl.2016.12.047 Glucocorticoid receptor 7
27810243 10.1016/j.bmcl.2016.10.052 Glucocorticoid receptor 2
32631518 10.1016/j.bmcl.2020.127298 Unchecked 2
32631518 10.1016/j.bmcl.2020.127298 THP-1 2
27810243 10.1016/j.bmcl.2016.10.052 ADMET 1
28043796 10.1016/j.bmcl.2016.12.047 Mineralocorticoid receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Progesterone receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Androgen receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Liver 1
32631518 10.1016/j.bmcl.2020.127298 No relevant target 1

Data from ChEMBL 36 via Core Engine