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Compound Detail

CHEMBL6040418

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CC(CC1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6040418
Phase Preclinical
Structure Type MOL
InChI Key KHOCDFJBVDAQHO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
2.66
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24Cl2N4O3
MW 439.34
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.77 7.77 17.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.51 6.51 311.0 2
Collagenase 3
CHEMBL280
 IC50 5.56 5.56 2740.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 5.52 5.52 3020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.0 nM 7.96 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 = 17.0 nM 7.77 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 = 17.0 nM 7.77 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 311.0 nM 6.51 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 311.0 nM 6.51 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -
Collagenase 3 IC50 = 2740.0 nM 5.56 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -
Collagenase 3 IC50 = 2740.0 nM 5.56 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -
72 kDa type IV collagenase IC50 = 3020.0 nM 5.52 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -

Data from ChEMBL 36 via Core Engine