lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1[nH]c(=O)c(Cc2cc3cc(OCC4CC4)ccc3nc2NCCNC(C)=O)c2cc(OC)c(OC)cc12
InChIKey: DSKSAZLQVJYLJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.68, ALogP 4.97, HBA 7, HBD 3, PSA 114.57, QED 0.2
Compound (SMILES): CCCc1[nH]c(=O)c(Cc2cnc3ccc(OC)cc3c2)c2cc(OC)c(OC)cc12
InChIKey: CJVDWJPLBJARQN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 418.49, ALogP 4.65, HBA 5, HBD 1, PSA 73.44, QED 0.47
Compound (SMILES): CCc1[nH]c(=O)c(Cc2cnc3ccc(OC)cc3c2)c2cc(OC)c(OC)cc12
InChIKey: XDHNENJCFGTPQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.47, ALogP 4.26, HBA 5, HBD 1, PSA 73.44, QED 0.52
Compound (SMILES): CCCc1[nH]c(=O)c(Cc2cc3cc(OCC)c(F)cc3nc2NCC)c2cc(OC)c(OC)cc12
InChIKey: PEWDNQHXCRPIFW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.58, ALogP 5.61, HBA 6, HBD 2, PSA 85.47, QED 0.3
Compound (SMILES): CCc1[nH]c(=O)c(Cc2cc3cc(OCC4CC4)ccc3nc2NCCNC(C)=O)c2cc(OC)c(OC)cc12
InChIKey: RGFZDLIMJXHJAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 544.65, ALogP 4.58, HBA 7, HBD 3, PSA 114.57, QED 0.22
Compound (SMILES): CCCc1[nH]c(=O)c(Cc2cc3cc(OCC)ccc3nc2NCCNC(C)=O)c2cc(OC)c(OC)cc12
InChIKey: KBZVKPAHTRJKGU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Homogenous Time-Resolved Fluorescence Resonance Energy Transfer Assay: The PDE assay is based on the homogenous time-resolved fluorescence resonance energy transfer (TR-FRET) technology (LANCE from Perkin Elmer). This competition based assay is formatted using a cAMP specific antibody labeled with the dye, Alexa Fluor 647, biotin-cAMP and streptavidin labeled with Europium (Eu-SA). As the complex of Eu-SA/biotin-cAMP/Alexa Fluor 647 labeled antibody is formed, an increase in signal is generated. When there is PDE activity, resulting in the degradation of the cyclic nucleotide, the complex is not formed and a decrease in signal is observed. The phosphodiesterase assay was developed using the LANCE cAMP kit (PerkinElmer). The assay buffer contained HBSS with 5 mM HEPES, 0.1% BSA, and 1.5 mM MgCl2, pH 7.4. PDE10A (BPS Bioscience) was used at 200 pg/well (with a specific activity of 3200 pmole/min/ug with assay conditions: 10 mM Tris-HCl, pH7.4, 10 mM MgCl2, 1 mM MnCl2, 200 uM cAMP, 2.5 kU 5'nucleotidase, 37 C, 20 min).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.64, ALogP 4.58, HBA 7, HBD 3, PSA 114.57, QED 0.23
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCCCC1
InChIKey: MVDTXPPSDKEWJP-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.53, ALogP 1.9, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCCC1
InChIKey: NOUZHOVZVQEFTM-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.5, ALogP 1.51, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)N1CCCCC1
InChIKey: PDOPZKWZZGOMJC-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 451.52, ALogP 2.04, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccc3ccccc3c2)cc1)N1CCCCC1
InChIKey: OPHJLUDAYHJCPN-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.59, ALogP 3.06, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N1CCCCC1
InChIKey: GXQWWUXEPIFHKA-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.42, ALogP 3.21, HBA 6, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCOCC1
InChIKey: IPGYLRSWQIVTNG-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.5, ALogP 0.75, HBA 7, HBD 3, PSA 117.2, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1
InChIKey: XYPVMSYCSIAWKF-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)N1CCCCC1
InChIKey: GBMZBLYNSWBLCJ-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.42, ALogP 3.21, HBA 6, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1
InChIKey: KHOXRRQYROMPSZ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. 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 37C. 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 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.58, ALogP 1.61, HBA 8, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1
InChIKey: QLTMAUQZTRMJSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 346.35, ALogP 2.51, HBA 7, HBD 3, PSA 121.37, QED 0.52
Compound (SMILES): Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1
InChIKey: DSZXUORBTVWMLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 304.32, ALogP 2.14, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): c1cnc(Nc2cccc3[nH]ccc23)c(-c2ncnc3[nH]cnc23)c1
InChIKey: BIDVYSNCFCJUNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 5618 nM (pChEMBL 5.25)
Descriptors: MW 327.35, ALogP 3.64, HBA 5, HBD 3, PSA 95.17, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc(O)c2)n1
InChIKey: MBXZJWKXDYOBEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.56, ALogP 1.35, HBA 10, HBD 3, PSA 150.46, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cccnc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: PIKPJBNKQLHAHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 293.33, ALogP 2.27, HBA 7, HBD 2, PSA 102.5, QED 0.76
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2ncnc(C)n2)cn1
InChIKey: AIBJRVXMBPRMLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.56, ALogP 1.47, HBA 10, HBD 1, PSA 126.33, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cccc3[nH]ncc23)n1
InChIKey: UMBOQONXHZTOBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.59, ALogP 1.52, HBA 10, HBD 3, PSA 158.91, QED 0.36
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1
InChIKey: CHTITNVWKXULAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.54, ALogP 0.44, HBA 11, HBD 2, PSA 156.01, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ncoc3c2)n1
InChIKey: DPHCJRIWVMACGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 495.57, ALogP 1.79, HBA 11, HBD 2, PSA 156.26, QED 0.4
Compound (SMILES): Cc1cnc(Nc2cccc3[nH]ccc23)c(-c2nc(C)nc(N)n2)c1
InChIKey: MDHVWFCNNDFSSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.38, ALogP 3.36, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 (unknown origin)
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ACVR1 (unknown origin)
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C
InChIKey: KZRDVFBPXXGSPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 509.66, ALogP 3.03, HBA 9, HBD 3, PSA 126.46, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)C
InChIKey: QUFURWJAQILIFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.67, ALogP 3.48, HBA 9, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: DPZGKYJHTOSMIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.62, ALogP 3.45, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)O)cc3)c3c(N)ncnc32)CC1
InChIKey: CRKBRAMRALUIEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.52, ALogP 1.73, HBA 8, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
InChIKey: BAIXSQGNLALLTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 509.66, ALogP 2.99, HBA 10, HBD 1, PSA 111.63, QED 0.46
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of recombinant human N-terminal GST-tagged LTK cytoplasmic domain (498 to 796 residues) expressed in baculovirus expression system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-OAHLLOKOSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant human EPHA2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACVR2B (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 (unknown origin)
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73