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Compound Detail

CHEMBL4215407

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Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215407
Phase Preclinical
Structure Type MOL
InChI Key BQDVTMRZPWSYOT-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
2.49
ALogP
7
HBA
2
HBD
129.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O6S
MW 526.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.03

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.52 8.35 3.0 4
Macrophage metalloelastase
CHEMBL4393
 IC50 7.89 7.89 13.0 1
Stromelysin-1
CHEMBL283
 IC50 7.05 7.05 90.0 1
Disintegrin and metalloproteinase domain-containing protein 9
CHEMBL5982
 IC50 7.05 7.05 90.0 1
Matrilysin
CHEMBL4073
 IC50 6.75 6.75 180.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.05 6.05 890.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 6.02 6.02 950.0 1
Collagenase 3
CHEMBL280
 IC50 5.89 5.89 1300.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.68 5.68 2100.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 5.58 5.58 2600.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.35 5.35 4464.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.19 5.19 6500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.019 - Homo sapiens
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3.0 nM 8.52 Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha ... 28818461
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3.7 nM 8.43 TR-FRET Assay: Activity of the compounds was investigated using TACE (ADAM17) is... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 4.0 nM 8.4 Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-... 28818461
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 9.0 nM 8.05 Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha p... 28818461
Macrophage metalloelastase IC50 = 13.0 nM 7.89 Inhibition of MMP12 (unknown origin) 28818461
Disintegrin and metalloproteinase domain-containing protein 9 IC50 = 90.0 nM 7.05 Inhibition of ADAM9 (unknown origin) 28818461
Stromelysin-1 IC50 = 90.0 nM 7.05 Inhibition of MMP3 (unknown origin) 28818461
Matrilysin IC50 = 180.0 nM 6.75 Inhibition of MMP7 (unknown origin) 28818461
72 kDa type IV collagenase IC50 = 890.0 nM 6.05 Inhibition of MMP2 (unknown origin) 28818461
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 950.0 nM 6.02 Inhibition of ADAM10 (unknown origin) 28818461
Collagenase 3 IC50 = 1300.0 nM 5.89 Inhibition of MMP13 (unknown origin) 28818461
Matrix metalloproteinase-9 IC50 = 2100.0 nM 5.68 Inhibition of MMP9 (unknown origin) 28818461
Neutrophil collagenase IC50 = 2600.0 nM 5.58 Inhibition of MMP8 (unknown origin) 28818461
Interstitial collagenase IC50 = 4500.0 nM 5.35 Inhibition of recombinant human MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-... 28818461
Interstitial collagenase IC50 = 4464.0 nM 5.35 Inhibition Assay: The enzymatic reaction was performed in 384-well microplates w... -
Matrix metalloproteinase-14 IC50 = 6500.0 nM 5.19 Inhibition of MMP14 (unknown origin) 28818461

Literature References

PubMed DOI Target Context # Activities
28818461 10.1016/j.bmc.2017.07.054 Salmonella typhimurium 4
28818461 10.1016/j.bmc.2017.07.054 TK6 4
28818461 10.1016/j.bmc.2017.07.054 No relevant target 3
28818461 10.1016/j.bmc.2017.07.054 Mus musculus 3
28818461 10.1016/j.bmc.2017.07.054 Disintegrin and metalloproteinase domain-containing protein 17 3
28818461 10.1016/j.bmc.2017.07.054 Unchecked 2
28818461 10.1016/j.bmc.2017.07.054 Matrix metalloproteinase-9 1
28818461 10.1016/j.bmc.2017.07.054 Cytochrome P450 3A4 1
28818461 10.1016/j.bmc.2017.07.054 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28818461 10.1016/j.bmc.2017.07.054 Hepatocyte 1
28818461 10.1016/j.bmc.2017.07.054 ADMET 1
28818461 10.1016/j.bmc.2017.07.054 Matrix metalloproteinase-14 1
28818461 10.1016/j.bmc.2017.07.054 Collagenase 3 1
28818461 10.1016/j.bmc.2017.07.054 Macrophage metalloelastase 1
28818461 10.1016/j.bmc.2017.07.054 Neutrophil collagenase 1
28818461 10.1016/j.bmc.2017.07.054 Matrilysin 1
28818461 10.1016/j.bmc.2017.07.054 Stromelysin-1 1
28818461 10.1016/j.bmc.2017.07.054 72 kDa type IV collagenase 1
28818461 10.1016/j.bmc.2017.07.054 Interstitial collagenase 1
28818461 10.1016/j.bmc.2017.07.054 Disintegrin and metalloproteinase domain-containing protein 10 1

Data from ChEMBL 36 via Core Engine