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Compound Detail

CHEMBL1615187

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Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1615187
Phase Preclinical
Structure Type MOL
InChI Key UAGAABCJKYADIR-HJPURHCSSA-N
5
Targets
9
Activities
1
Assay Types
21
PK Parameters
20
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
3.00
ALogP
8
HBA
1
HBD
129.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34FN5O5S
MW 511.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 9.59 9.3033 0.3 3
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 6.61 6.56 243.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.6 6.6 250.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.19 4.19 65000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
CL 20.7 mL.min-1.kg-1 Canis lupus familiaris
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
CL 16.8 mL.min-1.kg-1 Mus musculus
CL 2.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 29.4 mL.min-1.g-1 Homo sapiens
F 3.5 % Rattus norvegicus
F 20.0 % Canis lupus familiaris
F 34.0 % Mus musculus
F 20.0 % Canis lupus familiaris
F 1.0 % Rattus norvegicus
F 34.0 % Mus musculus
Fu 0.25 - Canis lupus familiaris
Fu 0.22 - Rattus norvegicus
Fu 0.11 - Homo sapiens
T1/2 11.0 hr Rattus norvegicus
T1/2 11.3 hr Canis lupus familiaris
T1/2 11.3 hr Canis lupus familiaris
T1/2 11.0 hr Rattus norvegicus
T1/2 5.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 0.26 nM 9.59 Immunoblotting: Protein concentrations were measured using the Micro BCA Protein... -
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 0.69 nM 9.16 Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f... 21300546
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 0.69 nM 9.16 Immunoblotting: Protein concentrations were measured using the Micro BCA Protein... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 23.0 nM 7.64 Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescen... 21536437
Unchecked IC50 = 243.0 nM 6.61 Inhibition of aggrecanase-mediated aggrecan degradation in IL-1 and oncostatin M... 21300546
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 250.0 nM 6.6 Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor... 21300546
Unchecked IC50 = 310.0 nM 6.51 Inhibition of aggrecanase-mediated aggrecan degradation in IL-1-stimulated bovin... 21300546
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 65000.0 nM 4.19 Inhibition of human ERG 21536437

Literature References

PubMed DOI Target Context # Activities
21536437 10.1016/j.bmcl.2011.04.028 Unchecked 7
21300546 10.1016/j.bmcl.2011.01.036 Rattus norvegicus 4
21300546 10.1016/j.bmcl.2011.01.036 Canis familiaris 4
21536437 10.1016/j.bmcl.2011.04.028 Mus musculus 4
21536437 10.1016/j.bmcl.2011.04.028 Rattus norvegicus 4
21536437 10.1016/j.bmcl.2011.04.028 Canis familiaris 4
21536437 10.1016/j.bmcl.2011.04.028 NON-PROTEIN TARGET 3
21300546 10.1016/j.bmcl.2011.01.036 Unchecked 2
21536437 10.1016/j.bmcl.2011.04.028 Caco-2 2
21536437 10.1016/j.bmcl.2011.04.028 No relevant target 2
21300546 10.1016/j.bmcl.2011.01.036 72 kDa type IV collagenase 1
21300546 10.1016/j.bmcl.2011.01.036 Collagenase 3 1
21536437 10.1016/j.bmcl.2011.04.028 Cavia porcellus 1
21536437 10.1016/j.bmcl.2011.04.028 Cytochrome P450 2C19 1
21536437 10.1016/j.bmcl.2011.04.028 Cytochrome P450 2D6 1
21536437 10.1016/j.bmcl.2011.04.028 Cytochrome P450 2C9 1
21536437 10.1016/j.bmcl.2011.04.028 Cytochrome P450 1A2 1
21300546 10.1016/j.bmcl.2011.01.036 Interstitial collagenase 1
21300546 10.1016/j.bmcl.2011.01.036 Disintegrin and metalloproteinase domain-containing protein 17 1
21300546 10.1016/j.bmcl.2011.01.036 Mus musculus 1

Data from ChEMBL 36 via Core Engine