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Compound Detail

CHEMBL5769726

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CC(CC1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5769726
Phase Preclinical
Structure Type MOL
InChI Key KXFPWCKTSXRQIS-LAMFTWINSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
2.53
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 C21H26ClFN4O3
MW 436.92
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.96 7.96 11.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.26 6.26 547.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.26 6.17 547.0 2
Collagenase 3
CHEMBL280
 IC50 6.06 6.06 865.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 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 = 11.0 nM 7.96 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 = 11.0 nM 7.96 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
72 kDa type IV collagenase IC50 = 547.0 nM 6.26 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
Matrix metalloproteinase-14 IC50 = 547.0 nM 6.26 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -
Matrix metalloproteinase-14 IC50 = 823.0 nM 6.08 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -
Collagenase 3 IC50 = 865.0 nM 6.06 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -
Collagenase 3 IC50 = 865.0 nM 6.06 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -

Data from ChEMBL 36 via Core Engine