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Compound Detail

CHEMBL6053977

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CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6053977
Phase Preclinical
Structure Type MOL
InChI Key NVCCYYKMLFBFPP-WZEQGRABSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
2.14
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClFN4O3
MW 410.88
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

IC50 9 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.68 7.67 21.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.06 6.05 879.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.06 5.74 879.0 2
Collagenase 3
CHEMBL280
 IC50 5.63 5.63 2330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18.0 nM 7.75 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 = 21.0 nM 7.68 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 = 22.0 nM 7.66 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
72 kDa type IV collagenase IC50 = 879.0 nM 6.06 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
Matrix metalloproteinase-14 IC50 = 879.0 nM 6.06 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -
72 kDa type IV collagenase IC50 = 909.0 nM 6.04 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
Collagenase 3 IC50 = 2333.0 nM 5.63 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -
Collagenase 3 IC50 = 2330.0 nM 5.63 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -
Matrix metalloproteinase-14 IC50 = 3817.0 nM 5.42 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -

Data from ChEMBL 36 via Core Engine