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Compound Detail

CHEMBL198262

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COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198262
Phase Preclinical
Structure Type MOL
InChI Key HHHAELOQIYTSIY-DEOSSOPVSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

615.5
MW (Da)
5.82
ALogP
6
HBA
3
HBD
134.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27BrN2O7S
MW 615.50
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.84

Activity Summary

IC50 12 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.64 8.64 2.3 2
Neutrophil collagenase
CHEMBL4588
 IC50 7.14 7.14 73.0 1
Stromelysin-1
CHEMBL283
 IC50 6.84 6.84 144.0 1
Matrilysin
CHEMBL4073
 IC50 6.06 6.06 866.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.77 5.77 1700.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 5.25 5.25 5600.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.82 4.82 15000.0 2
Interstitial collagenase
CHEMBL332
 IC50 4.52 4.52 30000.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 2.3 nM 8.64 Inhibitory concentration against MMP-13 16153831
Collagenase 3 IC50 = 2.3 nM 8.64 Inhibition of MMP13 19625186
Neutrophil collagenase IC50 = 73.0 nM 7.14 Inhibitory concentration against MMP-8 16153831
Stromelysin-1 IC50 = 144.0 nM 6.84 Inhibitory concentration against MMP-3 16153831
Matrilysin IC50 = 866.0 nM 6.06 Inhibitory concentration against MMP-7 16153831
72 kDa type IV collagenase IC50 = 1700.0 nM 5.77 Inhibitory concentration against MMP-2 16153831
72 kDa type IV collagenase IC50 = 1700.0 nM 5.77 Inhibition of MMP2 19625186
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 5600.0 nM 5.25 Inhibitory concentration against Aggrecanase 1 16153831
Matrix metalloproteinase-14 IC50 = 15000.0 nM 4.82 Inhibitory concentration against MMP-14 16153831
Matrix metalloproteinase-14 IC50 = 15135.61 nM 4.82 Inhibition of MMP14 17275314
Interstitial collagenase IC50 = 30000.0 nM 4.52 Inhibitory concentration against MMP-1 16153831
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 34000.0 nM 4.47 Inhibitory concentration against TACE 16153831

Literature References

PubMed DOI Target Context # Activities
16153831 10.1016/j.bmcl.2005.08.001 72 kDa type IV collagenase 1
16153831 10.1016/j.bmcl.2005.08.001 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
16153831 10.1016/j.bmcl.2005.08.001 Disintegrin and metalloproteinase domain-containing protein 17 1
16153831 10.1016/j.bmcl.2005.08.001 Collagenase 3 1
16153831 10.1016/j.bmcl.2005.08.001 Unchecked 1
16153831 10.1016/j.bmcl.2005.08.001 Interstitial collagenase 1
16153831 10.1016/j.bmcl.2005.08.001 Stromelysin-1 1
16153831 10.1016/j.bmcl.2005.08.001 Matrilysin 1
16153831 10.1016/j.bmcl.2005.08.001 Neutrophil collagenase 1
16153831 10.1016/j.bmcl.2005.08.001 Matrix metalloproteinase-9 1
16153831 10.1016/j.bmcl.2005.08.001 Matrix metalloproteinase-14 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-14 1
19625186 10.1016/j.bmcl.2009.07.008 Collagenase 3 1
19625186 10.1016/j.bmcl.2009.07.008 72 kDa type IV collagenase 1
19625186 10.1016/j.bmcl.2009.07.008 Unchecked 1
19625186 10.1016/j.bmcl.2009.07.008 Albumin 1

Data from ChEMBL 36 via Core Engine