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Compound Detail

CHEMBL3646118

MOLIDUSTAT
🧪 Phase II
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🧪 Phase II
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3646118
Name MOLIDUSTAT
Phase Phase II
Structure Type MOL
InChI Key IJMBOKOTALXLKS-UHFFFAOYSA-N

Known Names

BAY 85-3934 BAY-85-3934 Molidustat
5
Targets
12
Activities
2
Assay Types
3
PK Parameters
20
Publications
3
Known Names
1
Indications
3
Mechanisms

Molecular Properties

314.3
MW (Da)
-0.63
ALogP
9
HBA
1
HBD
106.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -stat
USAN Year 2021

Extended Properties

Molecular Formula C13H14N8O2
MW 314.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.80

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Egl nine homolog 1 inhibitor INHIBITOR Egl nine homolog 1 ✓ ✓
Hypoxia-inducible factor prolyl hydroxylase 1 inhibitor INHIBITOR Prolyl hydroxylase EGLN2 ✓ ✓
Egl nine homolog 3 inhibitor INHIBITOR Prolyl hydroxylase EGLN3 ✓ ✓

Indications

Anemia

ATC Classification

B03XA09
molidustat
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTIANEMIC PREPARATIONS

Activity Summary

IC50 11 meas. best 8.15
Ki 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 8.15 7.092 7.0 5
Prolyl hydroxylase EGLN3
CHEMBL5705
 IC50 6.35 6.35 450.0 1
Prolyl hydroxylase EGLN2
CHEMBL3028
 IC50 6.32 6.315 480.0 2
Prolyl 4-hydroxylase
CHEMBL4523368
 Ki 4.79 4.79 16050.0 1
Prolyl 4-hydroxylase
CHEMBL4523368
 IC50 4.57 4.57 26800.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.51 4.345 31000.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 34.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
F 61.0 % Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 7.0 nM 8.15 Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor... 30737136
Egl nine homolog 1 IC50 = 7.0 nM 8.15 Inhibition of N-terminal His tagged PHD2 (181 to 426 residues) (unknown origin) ... 34029087
Egl nine homolog 1 IC50 = 280.0 nM 6.55 Inhibition of PHD2 (unknown origin) using biotinylated HIF-1alpha (558 to 574 re... 26713111
Egl nine homolog 1 IC50 = 280.0 nM 6.55 Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 c... 29712435
Prolyl hydroxylase EGLN3 IC50 = 450.0 nM 6.35 Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 c... 29712435
Prolyl hydroxylase EGLN2 IC50 = 480.0 nM 6.32 Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 c... 29712435
Prolyl hydroxylase EGLN2 IC50 = 490.0 nM 6.31 Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau p... -
Egl nine homolog 1 IC50 = 876.3 nM 6.06 Displacement of FITC-HIF-1alpha (556 to 574 residues) from PHD2 (181 to 426 resi... 26713111
Prolyl 4-hydroxylase Ki = 16050.0 nM 4.79 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Prolyl 4-hydroxylase IC50 = 26800.0 nM 4.57 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 31000.0 nM 4.51 Inhibition of recombinant human FIH using 2OG as substrate and Fe2 as co-factor ... 30737136
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 66000.0 nM 4.18 Inhibition of FIH (unknown origin) by solid-phase extraction coupled to MS based... 34029087

Literature References

PubMed DOI Target Context # Activities
29712435 10.1021/acs.jmedchem.7b01686 Rattus norvegicus 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 3
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 2
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26713111 10.1021/acsmedchemlett.5b00394 Egl nine homolog 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30737136 10.1016/j.bmc.2019.01.018 Hypoxia-inducible factor 1-alpha inhibitor 1
38294854 10.1021/acs.jmedchem.3c01820 U2OS 1
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 1
34029087 10.1021/acs.jmedchem.1c00415 Hypoxia-inducible factor 1-alpha inhibitor 1
34029087 10.1021/acs.jmedchem.1c00415 Egl nine homolog 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30737136 10.1016/j.bmc.2019.01.018 Prolyl 3-hydroxylase OGFOD1 1
30737136 10.1016/j.bmc.2019.01.018 Egl nine homolog 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
29712435 10.1021/acs.jmedchem.7b01686 Rhesus monkey 1
29712435 10.1021/acs.jmedchem.7b01686 Canis familiaris 1
29712435 10.1021/acs.jmedchem.7b01686 Prolyl hydroxylase EGLN3 1
29712435 10.1021/acs.jmedchem.7b01686 Egl nine homolog 1 1

Data from ChEMBL 36 via Core Engine