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Compound Detail

CHEMBL1801430

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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801430
Phase Preclinical
Structure Type MOL
InChI Key NBRBWZJMBITNBC-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
3.65
ALogP
7
HBA
2
HBD
105.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N2O6S
MW 500.50
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

IC50 8 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 10.0 10.0 0.1 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.82 9.82 0.1 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.92 8.92 1.2 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 8.34 8.34 4.6 1
Cartilage
CHEMBL613438
 IC50 8.0 8.0 10.0 1
Stromelysin-1
CHEMBL283
 IC50 7.66 7.66 22.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.4 5.4 4000.0 1
Matrilysin
CHEMBL4073
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 8311.69 nM Rattus norvegicus
F 23.0 % Rattus norvegicus
T1/2 2.85 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.1 nM 10.0 Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu... 20726512
Matrix metalloproteinase-9 IC50 = 0.15 nM 9.82 Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... 20726512
Neutrophil collagenase IC50 = 1.2 nM 8.92 Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... 20726512
Matrix metalloproteinase-14 IC50 = 4.6 nM 8.34 Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu... 20726512
Cartilage IC50 = 10.0 nM 8.0 Ex vivo inhibition of IL-1 and oncostatin M-induced bovine nasal cartilage degra... 20726512
Stromelysin-1 IC50 = 22.0 nM 7.66 Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... 20726512
Interstitial collagenase IC50 = 4000.0 nM 5.4 Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage o... 20726512
Matrilysin IC50 = 7000.0 nM 5.16 Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... 20726512

Literature References

PubMed DOI Target Context # Activities
20726512 10.1021/jm100669j Rattus norvegicus 6
20726512 10.1021/jm100669j PC-3 4
20726512 10.1021/jm100669j Interstitial collagenase 2
20726512 10.1021/jm100669j MX1 2
20726512 10.1021/jm100669j Matrix metalloproteinase-14 1
20726512 10.1021/jm100669j Collagenase 3 1
20726512 10.1021/jm100669j Matrix metalloproteinase-9 1
20726512 10.1021/jm100669j Neutrophil collagenase 1
20726512 10.1021/jm100669j Matrilysin 1
20726512 10.1021/jm100669j Stromelysin-1 1
20726512 10.1021/jm100669j 72 kDa type IV collagenase 1
20726512 10.1021/jm100669j Cartilage 1
20726512 10.1021/jm100669j Mus musculus 1
23999043 10.1016/j.bmcl.2013.08.050 Matrix metalloproteinase-9 1
23999043 10.1016/j.bmcl.2013.08.050 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine