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Compound Detail

CHEMBL3915997

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

Basic Information

ChEMBL ID CHEMBL3915997
Phase Preclinical
Structure Type MOL
InChI Key UITKQZZSZUEHEA-NYHFZMIOSA-N
3
Targets
9
Activities
2
Assay Types
8
PK Parameters
13
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
5.35
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F4N3O2
MW 457.43
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 9.89
EC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.89 9.4125 0.1 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.48 8.8767 0.3 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.48 8.48 3.3 1
Progesterone receptor
CHEMBL208
 IC50 6.04 6.04 910.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3247.75 ng.hr.mL-1 Rattus norvegicus
AUC 36.59 ng.hr.mL-1 Rattus norvegicus
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
F 53.0 % Rattus norvegicus
Fu 0.0001 - Homo sapiens
Fu 0.00011 - Rattus norvegicus
T1/2 11.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.13 nM 9.89 Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... 27810243
Glucocorticoid receptor IC50 = 0.13 nM 9.89 Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells... 28937774
NON-PROTEIN TARGET IC50 = 0.33 nM 9.48 Antiinflammatory activity in Wistar rat PBMC assessed as inhibition of LPS-induc... 27810243
NON-PROTEIN TARGET IC50 = 0.5 nM 9.3 Antiinflammatory activity in human primary PBMC assessed as inhibition of LPS-in... 27810243
Glucocorticoid receptor IC50 = 0.5 nM 9.3 Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition ... 28937774
Glucocorticoid receptor IC50 = 2.7 nM 8.57 Binding affinity to GR (unknown origin) by FP assay 27810243
NON-PROTEIN TARGET EC50 = 3.3 nM 8.48 Antiinflammatory activity in rat whole blood assessed as inhibition of LPS-induc... 27810243
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 27810243
Progesterone receptor IC50 = 910.0 nM 6.04 Binding affinity to PR (unknown origin) by FP assay 27810243

Literature References

PubMed DOI Target Context # Activities
27810243 10.1016/j.bmcl.2016.10.052 ADMET 10
27810243 10.1016/j.bmcl.2016.10.052 NON-PROTEIN TARGET 9
28937774 10.1021/acs.jmedchem.7b01215 Glucocorticoid receptor 4
27810243 10.1016/j.bmcl.2016.10.052 Glucocorticoid receptor 3
27810243 10.1016/j.bmcl.2016.10.052 Progesterone receptor 1
27810243 10.1016/j.bmcl.2016.10.052 Androgen receptor 1
27810243 10.1016/j.bmcl.2016.10.052 Mineralocorticoid receptor 1
27810243 10.1016/j.bmcl.2016.10.052 Estrogen receptor 1
27810243 10.1016/j.bmcl.2016.10.052 Estrogen receptor beta 1
27810243 10.1016/j.bmcl.2016.10.052 No relevant target 1
27810243 10.1016/j.bmcl.2016.10.052 Unchecked 1
28937774 10.1021/acs.jmedchem.7b01215 ADMET 1
28937774 10.1021/acs.jmedchem.7b01215 No relevant target 1

Data from ChEMBL 36 via Core Engine