lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CNCC(C(=O)NO)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: LVXSNFPFOJZOFN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 488.59, ALogP -1.14, HBA 9, HBD 3, PSA 145.35, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: NDILBIRPFZRQSV-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.56, ALogP -1.18, HBA 8, HBD 3, PSA 145.35, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CNCS(=O)(=O)c2ccc(OCc3ccccc3)cc2)C(=O)NO)CC1
InChIKey: FZUQBSLWAJVSOZ-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.64, ALogP 0.04, HBA 9, HBD 3, PSA 145.35, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: IVLLKNCAVYHIFI-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 577.69, ALogP 0.85, HBA 9, HBD 3, PSA 158.24, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cccc4ccccc34)cc2)C(=O)NO)CC1
InChIKey: GMFKQLSOVMGNDE-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.67, ALogP 1.15, HBA 8, HBD 3, PSA 145.35, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)NO)CC1
InChIKey: OIUKNLHRLRYZSP-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 537.62, ALogP -0.13, HBA 9, HBD 3, PSA 169.14, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)NO)CC1
InChIKey: FRTIGTXSRUVYBM-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.62, ALogP -0.13, HBA 9, HBD 3, PSA 169.14, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(C(=O)OCc4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: WYQFYOPMZXRDFX-PMERELPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 633.73, ALogP 3.23, HBA 9, HBD 3, PSA 150.4, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccnc(-c4ccccc4)c3)cc2)C(=O)NO)CC1
InChIKey: NVTYXFMRFDNMOE-VWLOTQADSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.7, ALogP 1.06, HBA 9, HBD 3, PSA 158.24, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCNCC3)cc2)c2ccccc2n1
InChIKey: NITVPFGZLZEXAL-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.59, ALogP 1.18, HBA 8, HBD 4, PSA 132.89, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)C(=O)NO)CC1
InChIKey: YYKOFMPNFHGOJF-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 563.66, ALogP 0.54, HBA 9, HBD 3, PSA 158.24, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: XPGFEPBGGOVQAJ-PMERELPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 589.72, ALogP 3.09, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)cc2)c2ccccc2n1
InChIKey: UWCNFKCKFSEPKW-PMERELPUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 607.71, ALogP 3.23, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO)CC1
InChIKey: UFNKXVJYCDHZQW-VWLOTQADSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.65, ALogP 1.91, HBA 8, HBD 3, PSA 124.1, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCN([C@@H](CNS(=O)(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NO)CC2)cc1
InChIKey: OEKBBQNVZPGHFU-HKBQPEDESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 603.75, ALogP 3.4, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NVPQXUAYORUQIU-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 569.68, ALogP 2.07, HBA 8, HBD 3, PSA 141.17, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: IUVIWMVVODOSQU-MHZLTWQESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 619.77, ALogP 1.88, HBA 9, HBD 3, PSA 158.24, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: AHKGXKHDKHAJDE-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 605.74, ALogP 1.63, HBA 9, HBD 3, PSA 158.24, QED 0.22
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc(N)cn1)c(=O)n2C1CCCC1
InChIKey: GPQOCDDGURBEKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.39, ALogP 1.84, HBA 8, HBD 2, PSA 125.6, QED 0.73
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(N)c(OC[C@H](C)N)n3)c(=O)n(C3CCCC3)c2n1
InChIKey: YVUUQEAXYFXCGF-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.51, ALogP 2.02, HBA 10, HBD 3, PSA 146.86, QED 0.54
Compound (SMILES): CNc1nc(C)c2cc(-c3ccc(O)c(OC)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: PZWFYHJUDGHVHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.45, ALogP 3.64, HBA 7, HBD 2, PSA 89.27, QED 0.72
Compound (SMILES): C=CCn1c(=O)c(-c2ccc(OC)nc2)cc2c(C)nc(NC)nc21
InChIKey: NQCOXRGXUZZWFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.38, ALogP 2.4, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1ccc(Cl)nc1)c(=O)n2C1CCCC1
InChIKey: YZDNBLWWOBLXLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 355.83, ALogP 3.51, HBA 6, HBD 1, PSA 86.69, QED 0.71
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc4[nH]ccc4c3)c(=O)n(C3CCCC3)c2n1
InChIKey: MDFANPCWLZYZDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 374.45, ALogP 3.8, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): CCNc1nc(C)c2cc(CCC(N)=O)c(=O)n(C3CCCC3)c2n1
InChIKey: KERCNHYLLKJGSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.43, ALogP 2.06, HBA 6, HBD 2, PSA 102.9, QED 0.84
Compound (SMILES): CCNc1nc(C)c2cc(CCC(=O)Nc3ncc[nH]3)c(=O)n(C3CCCC3)c2n1
InChIKey: XKEYMNYWZFGZDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.49, ALogP 2.94, HBA 7, HBD 3, PSA 117.59, QED 0.55
Compound (SMILES): CNc1nc(C)c2cc(-c3cn[nH]c3)c(=O)n(C3CCCC3)c2n1
InChIKey: DRILCGBIMBLMGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.39, ALogP 2.65, HBA 6, HBD 2, PSA 88.49, QED 0.77
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cccnc1N)c(=O)n2C1CCCC1
InChIKey: GUANUCZINZYKFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 336.4, ALogP 2.44, HBA 7, HBD 2, PSA 112.71, QED 0.74
Compound (SMILES): COc1ncccc1-c1cc2c(C)nc(N)nc2n(C2CCCC2)c1=O
InChIKey: RKIHIAOAKRSJJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CCCC1
InChIKey: VKLCNDBSPMJIHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 360.42, ALogP 3.34, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): CNc1nc(C)c2cc(-c3cccnc3OC)c(=O)n(C3CCCC3)c2n1
InChIKey: QHUHUICBGUOWFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 365.44, ALogP 3.33, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): CCNc1nc(C)c2cc(-c3cccnc3N)c(=O)n(C3CCCC3)c2n1
InChIKey: DBQSBNDJLGNAOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.45, ALogP 3.29, HBA 7, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): CNc1nc(C)c2cc(-c3ncccc3F)c(=O)n(C3CCCC3)c2n1
InChIKey: UKLLNDPYPZWGAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.4, ALogP 3.46, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCNc1nc(C)c2cc(-c3cnc4[nH]ccc4c3)c(=O)n(C3CCCC3)c2n1
InChIKey: VACXHTUDKPJPKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 388.48, ALogP 4.19, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): CCNc1nc(C)c2cc(-c3ccc(O)c(OC)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: DTPOULWVRVGRLD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 394.48, ALogP 4.03, HBA 7, HBD 2, PSA 89.27, QED 0.68
Compound (SMILES): COc1cc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)ccc1O
InChIKey: YWVTUPGCVRPFAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 0.989 nM (pChEMBL 9.010000228881836)
Descriptors: MW 366.42, ALogP 3.18, HBA 7, HBD 2, PSA 103.26, QED 0.74
Compound (SMILES): CNc1nc(C)c2cc(-c3ccc(Cl)nc3)c(=O)n(C3CCCC3)c2n1
InChIKey: RYQYLEOEQCANNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 369.86, ALogP 3.97, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): CCNc1nc(C)c2cc(-c3ccc(OC)nc3)c(=O)n(C3CCCC3)c2n1
InChIKey: WSPQLGFSKZAKSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.46, ALogP 3.72, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(-c2cc3c(C)nc(NC)nc3n(C3CCCC3)c2=O)c1
InChIKey: QUGVWQRYKBECCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.49, ALogP 4.1, HBA 7, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): CCNc1nc(C)c2cc(-c3cccc(OC)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: AMIXDRMOXLSCSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.48, ALogP 4.32, HBA 6, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): CNc1nc(C)c2cc(-c3cccc(OC)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: GYJAIGUQFWKXIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CCNc1nc(C)c2cc(-c3cccc(O)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: KQZCBMVWNBSQGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 364.45, ALogP 4.02, HBA 6, HBD 2, PSA 80.04, QED 0.73
Compound (SMILES): COc1cccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)c1
InChIKey: JKNLMIRWJFYZQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.42, ALogP 3.47, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CNc1nc(C)c2cc(-c3cccc(O)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: IUSVUKQHUCJAFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 0.731 nM (pChEMBL 9.140000343322754)
Descriptors: MW 350.42, ALogP 3.63, HBA 6, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@H](O)CC1
InChIKey: DXOPPIZHVQRTDK-JOCQHMNTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.41, ALogP 1.56, HBA 8, HBD 2, PSA 111.85, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@@H]3CC[C@H](O)C3)c2=O)cn1
InChIKey: OZFQRDJEKPNFIZ-OLZOCXBDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.41, ALogP 1.84, HBA 8, HBD 2, PSA 116.15, QED 0.73