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Compound Detail

CHEMBL3934504

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CC(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3934504
Phase Preclinical
Structure Type MOL
InChI Key PBDVQJSHALGZGV-FYSMJZIKSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.81
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22FN3O2
MW 403.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.51 8.51 3.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 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 = 3.1 nM 8.51 Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... 27810243

Literature References

PubMed DOI Target Context # Activities
27810243 10.1016/j.bmcl.2016.10.052 Glucocorticoid receptor 2
27810243 10.1016/j.bmcl.2016.10.052 ADMET 1
27810243 10.1016/j.bmcl.2016.10.052 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine