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Compound Detail

CHEMBL4864100

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O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864100
Phase Preclinical
Structure Type MOL
InChI Key RKXQJIMZIXMNMR-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
2.41
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22Cl2N4O3
MW 425.32
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.04

Activity Summary

IC50 6 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.54 7.3 29.0 5
Unchecked
CHEMBL612545
 IC50 7.43 7.43 37.0 1

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 = 29.0 nM 7.54 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 36.0 nM 7.44 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 36.0 nM 7.44 In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ... -
Unchecked IC50 = 37.0 nM 7.43 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 = 69.0 nM 7.16 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 120.0 nM 6.92 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441

Literature References

PubMed DOI Target Context # Activities
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 3
33719441 10.1021/acs.jmedchem.0c02008 Unchecked 1
33719441 10.1021/acs.jmedchem.0c02008 ADMET 1

Data from ChEMBL 36 via Core Engine