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Compound Detail

CHEMBL318860

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CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(Cl)cc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318860
Phase Preclinical
Structure Type MOL
InChI Key NMAKKNGSMZZSBP-SGNDLWITSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

516.0
MW (Da)
3.44
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34ClN3O5
MW 516.04
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.51

Activity Summary

IC50 10 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 9.59 9.59 0.3 2
Interstitial collagenase
CHEMBL332
 IC50 8.64 8.64 2.3 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.5 7.4267 3.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.26 nM 9.59 Inhibitory concentration against Matrix metalloprotease-2 11677124
72 kDa type IV collagenase IC50 = 0.257 nM 9.59 Inhibition of MMP2 17275314
Interstitial collagenase IC50 = 2.3 nM 8.64 Inhibitory concentration against Matrix metalloprotease-1 11677124
Interstitial collagenase IC50 = 2.291 nM 8.64 Inhibition of MMP1 17275314
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3.162 nM 8.5 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3.4 nM 8.47 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3.4 nM 8.47 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 398.11 nM 6.4 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 440.0 nM 6.36 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 440.0 nM 6.36 Inhibition of TACE (unknown origin) by cell based assay 28274635

Literature References

PubMed DOI Target Context # Activities
28274635 10.1016/j.bmcl.2017.02.035 Disintegrin and metalloproteinase domain-containing protein 17 4
11677124 10.1016/s0960-894x(01)00603-5 Disintegrin and metalloproteinase domain-containing protein 17 2
11677124 10.1016/s0960-894x(01)00603-5 Interstitial collagenase 1
11677124 10.1016/s0960-894x(01)00603-5 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine