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Compound Detail

CHEMBL4167357

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O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167357
Phase Preclinical
Structure Type MOL
InChI Key ZQQITVPPJYESAU-HKBOAZHASA-N
5
Targets
5
Activities
1
Assay Types
16
PK Parameters
14
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.92
ALogP
5
HBA
2
HBD
99.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3O5
MW 443.54
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.28

Activity Summary

Ki 5 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 Ki 7.14 7.14 73.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 6.57 6.57 270.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 6.05 6.05 900.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 5.06 5.06 8700.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14.0 pmol·min/mg Mus musculus
AUC 1145.66 ng.hr.mL-1 Mus musculus
AUC 1360.34 ng.hr.mL-1 Mus musculus
AUC 77.0 pmol·min/mg Mus musculus
AUC 8218.8 ng.hr.mL-1 Mus musculus
AUC 8152.27 ng.hr.mL-1 Mus musculus
AUClast 12.1 pmol.min Mus musculus
AUClast 51.2 pmol.min Mus musculus
T1/2 0.48 hr Mus musculus
T1/2 3.4 hr Mus musculus
T1/2 0.2067 hr Mus musculus
T1/2 5.25 hr Mus musculus
T1/2 0.19 hr Mus musculus
T1/2 10.5 hr Mus musculus
T1/2 2.633 hr Mus musculus
T1/2 0.2567 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 10 Ki = 73.0 nM 7.14 Inhibition of recombinant human C-terminal His10-tagged ADAM10 (Thr214 to Glu672... 30034605
Macrophage metalloelastase Ki = 270.0 nM 6.57 Inhibition of recombinant human MMP12 catalytic domain using Mca-PLGL-DpaAR-NH2 ... 30034605
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 900.0 nM 6.05 Inhibition of recombinant human C-terminal His6-tagged ADAM17 (Arg215 to Asn671 ... 30034605
Neutrophil collagenase Ki = 8700.0 nM 5.06 Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)... 30034605
72 kDa type IV collagenase Ki = 13000.0 nM 4.89 Inhibition of APMA activated recombinant human full length MMP2 expressed in mou... 30034605

Literature References

PubMed DOI Target Context # Activities
30034605 10.1021/acsmedchemlett.8b00163 ADMET 18
30034605 10.1021/acsmedchemlett.8b00163 Mus musculus 3
30034605 10.1021/acsmedchemlett.8b00163 72 kDa type IV collagenase 1
30034605 10.1021/acsmedchemlett.8b00163 Neutrophil collagenase 1
30034605 10.1021/acsmedchemlett.8b00163 Macrophage metalloelastase 1
30034605 10.1021/acsmedchemlett.8b00163 Disintegrin and metalloproteinase domain-containing protein 17 1
30034605 10.1021/acsmedchemlett.8b00163 Interstitial collagenase 1
30034605 10.1021/acsmedchemlett.8b00163 Stromelysin-1 1
30034605 10.1021/acsmedchemlett.8b00163 Matrilysin 1
30034605 10.1021/acsmedchemlett.8b00163 Matrix metalloproteinase-9 1
30034605 10.1021/acsmedchemlett.8b00163 Matrix metalloproteinase-14 1
30034605 10.1021/acsmedchemlett.8b00163 Disintegrin and metalloproteinase domain-containing protein 9 1
30034605 10.1021/acsmedchemlett.8b00163 Disintegrin and metalloproteinase domain-containing protein 10 1
30034605 10.1021/acsmedchemlett.8b00163 Unchecked 1

Data from ChEMBL 36 via Core Engine