Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4876864

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876864
Phase Preclinical
Structure Type MOL
InChI Key XZMNHVVTOKEKOE-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
2.02
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.76
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 C17H20Cl2N4O3
MW 399.28
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 6.79 6.71 164.0 3
Unchecked
CHEMBL612545
 IC50 6.63 6.63 234.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 6.32 6.32 478.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.57 5.57 2709.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL - - 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 = 164.0 nM 6.79 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 186.0 nM 6.73 In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ... -
Unchecked IC50 = 234.0 nM 6.63 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 = 243.0 nM 6.61 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 478.0 nM 6.32 Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... 33719441
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2709.0 nM 5.57 Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor... 33719441
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2720.0 nM 5.57 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