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Compound Detail

CHEMBL4450729

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CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450729
Phase Preclinical
Structure Type MOL
InChI Key CVBUIFHDZMEAIE-SFHVURJKSA-N
10
Targets
11
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
2.13
ALogP
6
HBA
3
HBD
118.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3N5O4
MW 435.36
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 8.4 7.785 4.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 8.4 8.4 4.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.0 5.0 10000.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.96 4.96 11000.0 1
Collagenase 3
CHEMBL280
 IC50 4.75 4.75 18000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.39 4.39 41000.0 1
Stromelysin-1
CHEMBL283
 IC50 4.22 4.22 60000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.11 4.11 78000.0 1
Interstitial collagenase
CHEMBL332
 IC50 4.0 4.0 100000.0 1
Matrilysin
CHEMBL4073
 IC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 12190.08 ng.hr.mL-1 Rattus norvegicus
Cmax 18000.0 nM 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 4 IC50 = 4.0 nM 8.4 Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS... 27194201
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 4.0 nM 8.4 Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS... 27194201
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 67.0 nM 7.17 Inhibition of human ADAMTS5 using 43-mer-VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS... 27194201
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 10000.0 nM 5.0 Inhibition of human TACE using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop... 27194201
72 kDa type IV collagenase IC50 = 11000.0 nM 4.96 Inhibition of human MMP2 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop... 27194201
Collagenase 3 IC50 = 18000.0 nM 4.75 Inhibition of human MMP13 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopro... 27194201
Matrix metalloproteinase-9 IC50 = 41000.0 nM 4.39 Inhibition of human MMP9 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop... 27194201
Stromelysin-1 IC50 = 60000.0 nM 4.22 Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop... 27194201
Matrix metalloproteinase-14 IC50 = 78000.0 nM 4.11 Inhibition of human MMP14 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopro... 27194201
Interstitial collagenase IC50 = 100000.0 nM 4.0 Inhibition of human MMP1 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop... 27194201
Matrilysin IC50 = 100000.0 nM 4.0 Inhibition of human MMP7 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop... 27194201

Literature References

PubMed DOI Target Context # Activities
27194201 10.1021/acs.jmedchem.6b00398 Unchecked 21
27194201 10.1021/acs.jmedchem.6b00398 ADMET 6
27194201 10.1021/acs.jmedchem.6b00398 Rattus norvegicus 3
27194201 10.1021/acs.jmedchem.6b00398 A disintegrin and metalloproteinase with thrombospondin motifs 4 2
27194201 10.1021/acs.jmedchem.6b00398 A disintegrin and metalloproteinase with thrombospondin motifs 5 2
27194201 10.1021/acs.jmedchem.6b00398 Interstitial collagenase 1
27194201 10.1021/acs.jmedchem.6b00398 72 kDa type IV collagenase 1
27194201 10.1021/acs.jmedchem.6b00398 Stromelysin-1 1
27194201 10.1021/acs.jmedchem.6b00398 Matrilysin 1
27194201 10.1021/acs.jmedchem.6b00398 Matrix metalloproteinase-9 1
27194201 10.1021/acs.jmedchem.6b00398 Collagenase 3 1
27194201 10.1021/acs.jmedchem.6b00398 Matrix metalloproteinase-14 1
27194201 10.1021/acs.jmedchem.6b00398 Disintegrin and metalloproteinase domain-containing protein 17 1
27194201 10.1021/acs.jmedchem.6b00398 ADAMTS5 1

Data from ChEMBL 36 via Core Engine