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Compound Detail

CHEMBL2338329

ROXADUSTAT
💊 Approved Drug
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💊 Approved Drug
Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338329
Name ROXADUSTAT
Phase Approved
Structure Type MOL
InChI Key YOZBGTLTNGAVFU-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

ASP-1517 ASP1517 Evrenzo FG-4592 FG4592 Roxadustat
6
Targets
22
Activities
3
Assay Types
2
PK Parameters
20
Publications
6
Known Names
5
Indications
1
Mechanisms

Molecular Properties

352.4
MW (Da)
2.86
ALogP
5
HBA
3
HBD
108.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2021
Availability Unknown
Chirality Achiral

Flags

Natural Product
USAN Stem -stat
USAN Year 2013

Extended Properties

Molecular Formula C19H16N2O5
MW 352.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.42

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Hypoxia-inducible factor prolyl hydroxylase inhibitor INHIBITOR Hypoxia-inducible factor prolyl hydroxylase ✓ ✓

Indications

Anemia Kidney Failure, Chronic Myelodysplastic Syndromes ST Elevation Myocardial Infarction Kidney Diseases

ATC Classification

B03XA05
roxadustat
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTIANEMIC PREPARATIONS

Activity Summary

IC50 18 meas. best 8.0
EC50 3 meas. best 7.89
Ki 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
Thyroid hormone receptor beta
CHEMBL1947
 EC50 7.89 7.89 12.9 1
Egl nine homolog 1
CHEMBL5697
 IC50 7.85 6.542 14.0 15
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 7.49 7.49 32.7 1
Prolyl 4-hydroxylase
CHEMBL4523368
 Ki 5.97 5.97 1070.0 1
Prolyl 4-hydroxylase
CHEMBL4523368
 IC50 5.3 5.3 5000.0 1
Egl nine homolog 1
CHEMBL5697
 EC50 5.21 5.21 6110.0 1
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 5.01 5.01 9800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 13.0 hr Homo sapiens
T1/2 12.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Downregulation of BNIP3 expression in human HK-2 cells incubated for 6 hrs by We... 38295689
Thyroid hormone receptor beta EC50 = 12.9 nM 7.89 Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escheri... 35507418
Egl nine homolog 1 IC50 = 14.0 nM 7.85 Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substra... 38189253
Egl nine homolog 1 IC50 = 27.0 nM 7.57 Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor... 30737136
Egl nine homolog 1 IC50 = 32.0 nM 7.5 Inhibition of HIF-PHD2 (unknown origin) 28002958
Thyroid hormone receptor alpha EC50 = 32.7 nM 7.49 Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli B... 35507418
Egl nine homolog 1 IC50 = 47.0 nM 7.33 Inhibition of PHD2 (unknown origin) incubated for 15 mins by competitive fluores... 35507418
Egl nine homolog 1 IC50 = 117.2 nM 6.93 Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by f... 37367818
Egl nine homolog 1 IC50 = 120.5 nM 6.92 Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescenc... 35675755
Egl nine homolog 1 IC50 = 520.0 nM 6.28 Inhibition of PHD2 (unknown origin) measured by fluorescence polarization assay 35033824
Egl nine homolog 1 IC50 = 575.3 nM 6.24 Inhibition of PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1alpha (... 31244107
Egl nine homolog 1 IC50 = 591.4 nM 6.23 Displacement of FITC-HIF-1alpha (556 to 574 residues) from PHD2 (181 to 426 resi... 26713111
Egl nine homolog 1 IC50 = 591.4 nM 6.23 Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-al... 29856623
Egl nine homolog 1 IC50 = 591.0 nM 6.23 Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 r... 32787144
Egl nine homolog 1 IC50 = 599.0 nM 6.22 EGLN-1 Activity Assay : The EGLN-1 (or EGLN-3) enzyme activity is determined usi... -
Prolyl 4-hydroxylase Ki = 1070.0 nM 5.97 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Egl nine homolog 1 IC50 = 2100.0 nM 5.68 HIF-PH Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric a... -
Egl nine homolog 1 IC50 = 2100.0 nM 5.68 HIF-PH Assay: Ketoglutaric acid α-[1-14C]-sodium salt, alpha-ketoglutaric acid s... -
Prolyl 4-hydroxylase IC50 = 5000.0 nM 5.3 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Egl nine homolog 1 IC50 = 5740.0 nM 5.24 Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using HIF1-alpha (... 29856623

Literature References

PubMed DOI Target Context # Activities
32787144 10.1021/acs.jmedchem.0c01161 Unchecked 9
29856623 10.1021/acs.jmedchem.8b00549 Egl nine homolog 1 7
23977883 10.1021/jm400386j Homo sapiens 5
29856623 10.1021/acs.jmedchem.8b00549 Unchecked 5
38189253 10.1021/acs.jmedchem.3c01932 Rattus norvegicus 5
29856623 10.1021/acs.jmedchem.8b00549 Mus musculus 5
32787144 10.1021/acs.jmedchem.0c01161 Egl nine homolog 1 4
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 4
36174835 10.1016/j.bmcl.2022.129007 Egl nine homolog 1 4
33691794 10.1186/s13148-021-01037-1 A549 4
35033824 10.1016/j.ejmech.2022.114115 Egl nine homolog 1 4
29856623 10.1021/acs.jmedchem.8b00549 No relevant target 4
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 3
32787144 10.1021/acs.jmedchem.0c01161 Mus musculus 3
35033824 10.1016/j.ejmech.2022.114115 Mus musculus 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 3
29712435 10.1021/acs.jmedchem.7b01686 Homo sapiens 3
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
36174835 10.1016/j.bmcl.2022.129007 Hep 3B2 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine