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Compound Detail

CHEMBL4163812

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O=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163812
Phase Preclinical
Structure Type MOL
InChI Key NVTKJBXOBFRPLQ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
1.54
ALogP
7
HBA
3
HBD
130.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O6
MW 393.44
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.42

Activity Summary

IC50 8 meas. best 8.46
Ki 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl hydroxylase EGLN2
CHEMBL3028
 IC50 8.46 8.46 3.5 1
Prolyl hydroxylase EGLN3
CHEMBL5705
 IC50 8.26 8.26 5.5 1
Egl nine homolog 1
CHEMBL5697
 IC50 7.65 7.41 22.2 2
Prolyl 3-hydroxylase OGFOD1
CHEMBL4523398
 IC50 5.68 5.68 2100.0 1
Prolyl 4-hydroxylase
CHEMBL4523368
 Ki 5.12 5.12 7650.0 1
Prolyl 4-hydroxylase
CHEMBL4523368
 IC50 4.87 4.87 13400.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.68 4.68 21000.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41686.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl hydroxylase EGLN2 IC50 = 3.5 nM 8.46 Inhibition of PHD1 (unknown origin) 29712435
Prolyl hydroxylase EGLN3 IC50 = 5.5 nM 8.26 Inhibition of PHD3 (unknown origin) 29712435
Egl nine homolog 1 IC50 = 22.2 nM 7.65 Inhibition of PHD2 (unknown origin) 29712435
Egl nine homolog 1 IC50 = 67.0 nM 7.17 Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor... 30737136
Prolyl 3-hydroxylase OGFOD1 IC50 = 2100.0 nM 5.68 Inhibition of recombinant human OGFOD1 using 2OG as substrate and Fe2 as co-fact... 30737136
Prolyl 4-hydroxylase Ki = 7650.0 nM 5.12 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Prolyl 4-hydroxylase IC50 = 13400.0 nM 4.87 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 21000.0 nM 4.68 Inhibition of recombinant human FIH using 2OG as substrate and Fe2 as co-factor ... 30737136
Unchecked IC50 = 41686.94 nM 4.38 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854

Literature References

PubMed DOI Target Context # Activities
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 4
29712435 10.1021/acs.jmedchem.7b01686 Unchecked 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 3
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 2
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 2
29712435 10.1021/acs.jmedchem.7b01686 Prolyl hydroxylase EGLN3 1
29712435 10.1021/acs.jmedchem.7b01686 Egl nine homolog 1 1
29712435 10.1021/acs.jmedchem.7b01686 Prolyl hydroxylase EGLN2 1
29712435 10.1021/acs.jmedchem.7b01686 Mus musculus 1
29712435 10.1021/acs.jmedchem.7b01686 Homo sapiens 1
30737136 10.1016/j.bmc.2019.01.018 Egl nine homolog 1 1
30737136 10.1016/j.bmc.2019.01.018 Hypoxia-inducible factor 1-alpha inhibitor 1
30737136 10.1016/j.bmc.2019.01.018 Prolyl 3-hydroxylase OGFOD1 1
38294854 10.1021/acs.jmedchem.3c01820 U2OS 1

Data from ChEMBL 36 via Core Engine