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Compound Detail

CHEMBL4856943

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CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856943
Phase Preclinical
Structure Type MOL
InChI Key KTSVBNSBXWVDTE-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
2.27
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22Cl2N4O3
MW 413.31
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

IC50 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 7.82 7.82 15.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.66 7.66 22.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.77 6.77 170.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 92.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 15.0 nM 7.82 Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 22.0 nM 7.66 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 22.0 nM 7.66 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 170.0 nM 6.77 Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor... 33719441
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 170.0 nM 6.77 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -

Literature References

PubMed DOI Target Context # Activities
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 1
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 1 1
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
33719441 10.1021/acs.jmedchem.0c02008 72 kDa type IV collagenase 1
33719441 10.1021/acs.jmedchem.0c02008 Disintegrin and metalloproteinase domain-containing protein 17 1
33719441 10.1021/acs.jmedchem.0c02008 ADMET 1

Data from ChEMBL 36 via Core Engine