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Compound Detail

CHEMBL6002399

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CC(CC1NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6002399
Phase Preclinical
Structure Type MOL
InChI Key DYYJNBBMJXUGTR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
1.88
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

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 -0.98

Activity Summary

IC50 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.54 7.205 29.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.39 7.175 41.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.42 6.135 381.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.36 6.165 441.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 29.0 nM 7.54 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 = 41.0 nM 7.39 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 = 109.0 nM 6.96 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
Unchecked IC50 = 135.0 nM 6.87 In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... -
72 kDa type IV collagenase IC50 = 381.0 nM 6.42 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 441.0 nM 6.36 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1060.0 nM 5.97 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -
72 kDa type IV collagenase IC50 = 1410.0 nM 5.85 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -

Data from ChEMBL 36 via Core Engine