Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL100584

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100584
Phase Preclinical
Structure Type MOL
InChI Key IFHBUYGFCSEHIF-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

493.0
MW (Da)
3.88
ALogP
7
HBA
2
HBD
106.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClN4O4
MW 492.96
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.05

Activity Summary

IC50 10 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.44 8.44 3.6 2
Stromelysin-1
CHEMBL283
 IC50 8.37 8.37 4.3 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.6 7.6 25.0 2
Collagenase 3
CHEMBL280
 IC50 7.17 7.17 67.0 2
Interstitial collagenase
CHEMBL332
 IC50 5.02 5.02 9500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 3.6 nM 8.44 Inhibition of Matrix metalloprotease-9 11212095
Matrix metalloproteinase-9 IC50 = 3.6 nM 8.44 Inhibition of recombinant human MMP9 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(N... 32224379
Stromelysin-1 IC50 = 4.3 nM 8.37 Inhibition of Matrix metalloprotease-3 11212095
Stromelysin-1 IC50 = 4.3 nM 8.37 Inhibition of recombinant human MMP3 using (7-methoxycoumarine-4-yl)-Arg-Pro-Lys... 32224379
72 kDa type IV collagenase IC50 = 25.0 nM 7.6 Inhibition of Matrix metalloprotease-2 11212095
72 kDa type IV collagenase IC50 = 25.0 nM 7.6 Inhibition of recombinant human MMP2 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(N... 32224379
Collagenase 3 IC50 = 67.0 nM 7.17 Inhibition of Matrix metalloprotease-13 11212095
Collagenase 3 IC50 = 67.0 nM 7.17 Inhibition of recombinant human MMP13 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(... 32224379
Interstitial collagenase IC50 = 9500.0 nM 5.02 Inhibition of Matrix metalloprotease-1 11212095
Interstitial collagenase IC50 = 9500.0 nM 5.02 Inhibition of recombinant human MMP1 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(N... 32224379

Literature References

PubMed DOI Target Context # Activities
11212095 10.1016/s0960-894x(00)00646-6 Interstitial collagenase 1
11212095 10.1016/s0960-894x(00)00646-6 72 kDa type IV collagenase 1
11212095 10.1016/s0960-894x(00)00646-6 Stromelysin-1 1
11212095 10.1016/s0960-894x(00)00646-6 Matrix metalloproteinase-9 1
11212095 10.1016/s0960-894x(00)00646-6 Collagenase 3 1
11212095 10.1016/s0960-894x(00)00646-6 ADMET 1
32224379 10.1016/j.ejmech.2020.112260 Interstitial collagenase 1
32224379 10.1016/j.ejmech.2020.112260 72 kDa type IV collagenase 1
32224379 10.1016/j.ejmech.2020.112260 Stromelysin-1 1
32224379 10.1016/j.ejmech.2020.112260 Matrix metalloproteinase-9 1
32224379 10.1016/j.ejmech.2020.112260 Collagenase 3 1

Data from ChEMBL 36 via Core Engine