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Compound Detail

CHEMBL429844

ORE-1001
Phase I
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Phase I
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429844
Name ORE-1001
Phase Phase I
Structure Type MOL
InChI Key NTCCRGGIJNDEAB-IRXDYDNUSA-N

Known Names

Gl-1001 GL1001 MLN-4760 Ore-1001 ORE-1001 FREE ACID Ore1001
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
6
Known Names
1
Indications

Molecular Properties

428.3
MW (Da)
3.32
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C19H23Cl2N3O4
MW 428.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.60

Indications

Colitis, Ulcerative

Activity Summary

IC50 6 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme 2
CHEMBL3736
 IC50 9.36 9.09 0.4 5
Angiotensin-converting enzyme
CHEMBL1808
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme 2 IC50 = 0.44 nM 9.36 Inhibition of ACE2 18243695
Angiotensin-converting enzyme 2 IC50 = 0.44 nM 9.36 Inhibition of ACE2 18324760
Angiotensin-converting enzyme 2 IC50 = 0.44 nM 9.36 Inhibition of ACE2 (unknown origin) 32030982
Angiotensin-converting enzyme 2 IC50 = 0.44 nM 9.36 Inhibition of human ACE2 expressed in baculovirus in Sf9 insect cells 33486200
Angiotensin-converting enzyme 2 IC50 = 9.772 nM 8.01 Inhibition of recombinant human ACE2 using 7-Mca-YVADAPK (Dnp) as substrate by f... 34543844
Angiotensin-converting enzyme IC50 = 10000.0 nM 5.0 Inhibition of recombinant human ACE using Mca-RPGFSAFK (Dnp)- OH as substrate by... 34543844

Literature References

PubMed DOI Target Context # Activities
34543844 10.1016/j.bmc.2021.116389 Angiotensin-converting enzyme 3
34543844 10.1016/j.bmc.2021.116389 Angiotensin-converting enzyme 2 3
18243695 10.1016/j.bmcl.2008.01.046 Angiotensin-converting enzyme 2 1
18324760 10.1021/jm701275z Angiotensin-converting enzyme 2 1
32030982 10.1021/acs.jmedchem.9b01780 Angiotensin-converting enzyme 2 1
33486200 10.1016/j.ejmech.2021.113157 Angiotensin-converting enzyme 2 1

Data from ChEMBL 36 via Core Engine