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Compound Detail

CHEMBL4846698

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O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2ccccc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846698
Phase Preclinical
Structure Type MOL
InChI Key BLPSVYQVAGCHMF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
2.50
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.72
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 C22H23ClN4O3
MW 426.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

IC50 7 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.15 7.1067 71.0 3
Unchecked
CHEMBL612545
 IC50 6.97 6.97 107.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.42 6.42 379.0 1
Collagenase 3
CHEMBL280
 IC50 5.67 5.67 2150.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.63 5.63 2360.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1384.0 ng.hr.mL-1 Rattus norvegicus
Cmax 716.8 nM 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 5 IC50 = 71.0 nM 7.15 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 79.0 nM 7.1 In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 86.0 nM 7.07 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
Unchecked IC50 = 107.0 nM 6.97 In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... -
72 kDa type IV collagenase IC50 = 379.0 nM 6.42 In Vitro Assay: MMP2: Protocol 1: The basis for the assay is the cleavage of the... -
Collagenase 3 IC50 = 2150.0 nM 5.67 In Vitro Assay: MMP-13(2): The basis for the assay is the cleavage of the substr... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2360.0 nM 5.63 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 ADMET 2
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 1

Data from ChEMBL 36 via Core Engine