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Compound Detail

CHEMBL3937635

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COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937635
Phase Preclinical
Structure Type MOL
InChI Key YDRQCGICZKAGCQ-LMKMVOKYSA-N
2
Targets
10
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
4.60
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25FN4O3
MW 460.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.49

Activity Summary

IC50 8 meas. best 9.62
EC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.62 8.622 0.2 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.54 8.53 0.3 3
Glucocorticoid receptor
CHEMBL2034
 EC50 8.89 8.89 1.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.12 8.12 7.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2717.01 ng.hr.mL-1 Rattus norvegicus
AUC 16.12 ng.hr.mL-1 Rattus norvegicus
CL 7.3 mL.min-1.g-1 Homo sapiens
CL 28.0 mL.min-1.kg-1 Rattus norvegicus
F 66.0 % Rattus norvegicus
Fu 0.0015 - Homo sapiens
Fu 0.0063 - Rattus norvegicus
T1/2 10.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.24 nM 9.62 Transrepression activity at glucocorticoid receptor (unknown origin) expressed i... 29424542
NON-PROTEIN TARGET IC50 = 0.29 nM 9.54 Antiinflammatory activity in Wistar rat PBMC assessed as inhibition of LPS-induc... 27810243
Glucocorticoid receptor IC50 = 0.4 nM 9.4 Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... 27810243
Glucocorticoid receptor EC50 = 1.3 nM 8.89 Transactivation activity at glucocorticoid receptor (unknown origin) expressed i... 29424542
NON-PROTEIN TARGET IC50 = 2.16 nM 8.67 Antiinflammatory activity in human primary PBMC assessed as inhibition of LPS-in... 27810243
Glucocorticoid receptor IC50 = 2.8 nM 8.55 Binding affinity to GR (unknown origin) by FP assay 27810243
Glucocorticoid receptor IC50 = 6.3 nM 8.2 Displacement of fluormone RED from human full length glucocorticoid receptor aft... 29424542
NON-PROTEIN TARGET EC50 = 7.5 nM 8.12 Antiinflammatory activity in rat whole blood assessed as inhibition of LPS-induc... 27810243
NON-PROTEIN TARGET IC50 = 42.0 nM 7.38 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 27810243
Glucocorticoid receptor IC50 = 46.0 nM 7.34 Transrepression of GR in human whole blood assessed as inhibition of LPS-induced... 29424542

Literature References

PubMed DOI Target Context # Activities
29424542 10.1021/acs.jmedchem.7b01690 Glucocorticoid receptor 12
27810243 10.1016/j.bmcl.2016.10.052 NON-PROTEIN TARGET 11
27810243 10.1016/j.bmcl.2016.10.052 ADMET 10
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
29424542 10.1021/acs.jmedchem.7b01690 No relevant target 1

Data from ChEMBL 36 via Core Engine