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Compound Detail

CHEMBL4650334

ALDUMASTAT
🧪 Phase II
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🧪 Phase II
C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650334
Name ALDUMASTAT
Phase Phase II
Structure Type MOL
InChI Key CMLVKUWQFZQPPS-YUNKPMOVSA-N

Known Names

Aldumastat G-504572 G504572 GLPG-1972 Glpg1972 S-201086 S201086
5
Targets
9
Activities
1
Assay Types
18
PK Parameters
20
Publications
7
Known Names
1
Indications
1
Mechanisms

Molecular Properties

406.4
MW (Da)
1.77
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -stat
USAN Year 2020

Extended Properties

Molecular Formula C20H24F2N4O3
MW 406.43
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.09

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
ADAMTS5 inhibitor INHIBITOR A disintegrin and metalloproteinase with thrombospondin motifs 5 ✓ ✓

Indications

Osteoarthritis

Activity Summary

IC50 9 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.72 7.54 19.0 3
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.91 6.425 123.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 6.81 6.81 156.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.49 5.49 3230.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1847.0 ng.hr.mL-1 Rattus norvegicus
CL 16.83 mL.min-1.kg-1 Homo sapiens
CL 164.0 mL.min-1.kg-1 Rattus norvegicus
CL 71.5 mL.min-1.kg-1 Mus musculus
CL 54.6 % Mus musculus
CL 27.5 mL.min-1.kg-1 Rattus norvegicus
CL 32.3 % Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
CL 5.0 % Canis lupus familiaris
CL 113.83 mL.min-1.kg-1 Rattus norvegicus
CL 24.83 mL.min-1.kg-1 Homo sapiens
Cmax 2189.8 nM Rattus norvegicus
F 25.0 % Mus musculus
F 58.0 % Rattus norvegicus
F 97.0 % Canis lupus familiaris
T1/2 0.158 hr Mus musculus
T1/2 0.63 hr Rattus norvegicus
T1/2 3.94 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 19.0 nM 7.72 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 20.0 nM 7.7 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
Unchecked IC50 = 23.0 nM 7.64 Inhibition of rat recombinant ADAMTS-5 assessed as cleavage of fluorescent subst... 33719441
Unchecked IC50 = 23.0 nM 7.64 In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 63.0 nM 7.2 Inhibition of full-length human ADAMTS-5 expressed in HEK293-6E cells using AGC ... 33719441
72 kDa type IV collagenase IC50 = 123.0 nM 6.91 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 156.0 nM 6.81 Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... 33719441
72 kDa type IV collagenase IC50 = 1158.0 nM 5.94 Inhibition of human recombinant MMP2 (AA34 to 660) assessed as cleavage of fluor... 33719441
Matrix metalloproteinase-14 IC50 = 3230.0 nM 5.49 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -

Literature References

PubMed DOI Target Context # Activities
33719441 10.1021/acs.jmedchem.0c02008 ADMET 35
33719441 10.1021/acs.jmedchem.0c02008 Unchecked 12
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 3A4 4
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 3
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 13 1
33719441 10.1021/acs.jmedchem.0c02008 Fibroblast growth factor receptor 1 1
33719441 10.1021/acs.jmedchem.0c02008 Epidermal growth factor receptor 1
33719441 10.1021/acs.jmedchem.0c02008 Cyclin-dependent kinase 1 1
33719441 10.1021/acs.jmedchem.0c02008 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
33719441 10.1021/acs.jmedchem.0c02008 RAC-alpha serine/threonine-protein kinase 1
33719441 10.1021/acs.jmedchem.0c02008 Tyrosine-protein kinase ABL1 1
33719441 10.1021/acs.jmedchem.0c02008 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 2D6 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 2C9 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 2C19 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 1A2 1
33719441 10.1021/acs.jmedchem.0c02008 Disintegrin and metalloproteinase domain-containing protein 17 1
33719441 10.1021/acs.jmedchem.0c02008 Matrix metalloproteinase-14 1
33719441 10.1021/acs.jmedchem.0c02008 72 kDa type IV collagenase 1
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 4 1

Data from ChEMBL 36 via Core Engine