lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIKey: YJFRQTOILXCRIK-OFVILXPXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 500.64, ALogP 4.17, HBA 4, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIKey: JQUOOERRWMBNQL-JVAKCPTJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA as the substrate for the TR-FRET assay. Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 mM incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 34740 nM (pChEMBL 4.460000038146973)
Descriptors: MW 575.69, ALogP 2.43, HBA 7, HBD 2, PSA 139.68, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: HGJIBFVQRAYBID-OFVILXPXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 472.63, ALogP 4.33, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIKey: PKGJQJIJEUTAME-KXNSMUHISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA as the substrate for the TR-FRET assay. Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 mM incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 527.6, ALogP 1.23, HBA 8, HBD 2, PSA 141.92, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: PBAVHKPUMOQYFD-AOMKIAJQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 553.46, ALogP 3.6, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: SFOIEDLMYJHJGW-UWJYYQICSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 416.53, ALogP 2.92, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: IYAXXUOLQDPMLM-SIBVEZHUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1
InChIKey: LWSIXIMCXWLGDB-UVHVAMGRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of L-15 medium by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1702
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: FSFYBWMHVKFOOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 355.4, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: RJNKRXWCPPRDRL-KSFYIVLOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 464.52, ALogP 2.4, HBA 7, HBD 2, PSA 105.93, QED 0.6
Compound (SMILES): C/C=C/CNC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: PAYJAGNGYSMLIG-NSCUHMNNSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 499.7, ALogP 4.32, HBA 4, HBD 6, PSA 125.36, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: VXFXZFWOSDPFED-RXFWQSSRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 48490 nM (pChEMBL 4.309999942779541)
Descriptors: MW 487.6, ALogP 3.72, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: JUOBXXAHUKKUOI-JTSKRJEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 > 54200 nM (pChEMBL 4.265999794006348)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: WYQRWWCPRIGMCS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: NYZLBAGNVDGXCG-YWZLYKJASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 domain (unknown origin)
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 512.4, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1=O
InChIKey: NIMNBTWLFJGSNJ-YJBOKZPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 > 54200 nM (pChEMBL 4.265999794006348)
Descriptors: MW 351.45, ALogP 2.26, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: HXWOYFWETGKNBQ-NSCUHMNNSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.73, ALogP 4.71, HBA 4, HBD 6, PSA 125.36, QED 0.11
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
InChIKey: PACPNZXRYSXEIY-JTSKRJEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 431.54, ALogP 3.42, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: CSOXYPGEJYPUTB-SBUREZEXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 524.46, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
InChIKey: WRSMBOCJQHDXNC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.42, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1
InChIKey: BXBVBTIUJYWPTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 370.02 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: MQYWDLSEPZPWJI-HPUZDQILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The compound was tested for the ability to displace delta-receptor specific radioligand [3H]DSLET
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@]2(CCc3ccccc3C2)C(=O)N1
InChIKey: IJZIWUAJVCVWNA-GBXOJDCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 578.67, ALogP -0.55, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): CCCN(CCC)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: ZHZCEXHTNIXXPU-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FYQPLNBISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin transporter
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FUMNGEBKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter using 0.2 nM [3H]paroxetine as radioligand
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1cncnc1.O=C(O)/C=C/C(=O)O
InChIKey: ZKJLBBBKFHHNHD-SXHADYPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.56, ALogP 5.36, HBA 4, HBD 1, PSA 58.12, QED 0.43
Compound (SMILES): CCCCS(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Oc3cccnc3C)c1C)C2
InChIKey: NSIPJUIYSRQPNL-BWTSREIZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.57, ALogP 3.78, HBA 7, HBD 0, PSA 94.51, QED 0.61
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C
InChIKey: YKEGUYTXACKXKS-BCDXTJNWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.52, ALogP 4.59, HBA 7, HBD 0, PSA 86.67, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)C)c1C
InChIKey: BEXZFOIZBGPZMM-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.49, ALogP 4.2, HBA 7, HBD 0, PSA 86.67, QED 0.73
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OC2(C)CC2)c1C
InChIKey: ZYOPZQBZYFDBES-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.5, ALogP 4.34, HBA 7, HBD 0, PSA 86.67, QED 0.71
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Oc3cccnc3C)c1C)C2
InChIKey: ZJRFPSHTPAIAJZ-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.46, ALogP 3.81, HBA 7, HBD 0, PSA 86.67, QED 0.76
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OCC(F)(F)F)c1C
InChIKey: PTRHKBLJKYCVLV-ZSHCYNCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 10357 nM (pChEMBL 4.989999771118164)
Descriptors: MW 452.43, ALogP 4.35, HBA 7, HBD 0, PSA 86.67, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OCC2CC2)c1C
InChIKey: JDZJEUOIGPNXEZ-BWTSREIZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 7573 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.5, ALogP 4.2, HBA 7, HBD 0, PSA 86.67, QED 0.69
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)C2CC2)c1C
InChIKey: FDSDOZCPFJXOEY-FFPCKJMASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.53, ALogP 4.59, HBA 7, HBD 0, PSA 86.67, QED 0.65
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)CC(F)(F)F)c1C
InChIKey: UHLGXERNEUPQIX-ZSHCYNCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 472.49, ALogP 3.55, HBA 7, HBD 0, PSA 94.51, QED 0.63
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: DEGLXHGZWIXTEH-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.53, ALogP 3.15, HBA 7, HBD 0, PSA 94.51, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Oc3cccnc3C)c1C)C2
InChIKey: FOYJHMAEBATSLY-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.55, ALogP 3.39, HBA 7, HBD 0, PSA 94.51, QED 0.66
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)CCC(F)(F)F)c1C
InChIKey: JEQHGHRMOQYJDU-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.52, ALogP 3.94, HBA 7, HBD 0, PSA 94.51, QED 0.59
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)CC(C)C)c1C
InChIKey: PLZGWLLSOZJYGM-BWTSREIZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.57, ALogP 3.64, HBA 7, HBD 0, PSA 94.51, QED 0.64
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(Cl)s2)c1C
InChIKey: WKMILKMUYCFEGA-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 507.04, ALogP 4.76, HBA 8, HBD 0, PSA 94.51, QED 0.48
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(F)cc2)c1C
InChIKey: JKYHHGCQASLIAE-PMOLBWCYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.55, ALogP 4.18, HBA 7, HBD 0, PSA 94.51, QED 0.52
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: PLYKTOLQBIXXGU-ZSHCYNCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 510.61, ALogP 2.94, HBA 8, HBD 1, PSA 118.56, QED 0.6
Compound (SMILES): Cc1c(Oc2ccccc2Cl)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: KCQDKJGXIVQJDK-ZSHCYNCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 449.96, ALogP 4.1, HBA 6, HBD 0, PSA 81.62, QED 0.66
Compound (SMILES): Cc1c(Oc2ccccc2C#N)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: UAAFTIMHEYCTTN-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.53, ALogP 3.32, HBA 7, HBD 0, PSA 105.41, QED 0.68
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2C#N)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: WSMCJUQLYRJJBO-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.97, ALogP 3.97, HBA 7, HBD 0, PSA 105.41, QED 0.62
Compound (SMILES): Cc1ncccc1Nc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: OHBYIWNTLDJBPZ-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.55, ALogP 3.1, HBA 7, HBD 1, PSA 97.31, QED 0.75
Compound (SMILES): Cc1c(Nc2ccccc2C#N)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: VOJCFRJNLQWVBN-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.54, ALogP 3.27, HBA 7, HBD 1, PSA 108.21, QED 0.74
Compound (SMILES): Cc1c(Nc2ccc(F)cc2C#N)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: SQAOFWPVTLZDNS-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 457.53, ALogP 3.41, HBA 7, HBD 1, PSA 108.21, QED 0.71
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2F)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: BINDQPLQDDZPGU-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.53, ALogP 3.41, HBA 7, HBD 1, PSA 108.21, QED 0.71
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: JONDVPWMQDOELC-FVQHAEBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.99, ALogP 3.92, HBA 7, HBD 1, PSA 108.21, QED 0.68
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3C=C[C@@H](C2)N3C(=O)OC(C)C)c1C
InChIKey: SQYOFLMCCJPQHI-PIIMJCKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.47, ALogP 3.98, HBA 7, HBD 0, PSA 86.67, QED 0.69
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3C=C[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: KCNFGDJUPGBTGX-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.51, ALogP 2.92, HBA 7, HBD 0, PSA 94.51, QED 0.65
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2
InChIKey: ZWDDMBUPVUAOHG-QDMKHBRRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 333.52, ALogP 4.31, HBA 4, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: GHTUHTCNLCSPKL-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.48, ALogP 5.14, HBA 0, HBD 0, PSA 0, QED 0.69
Compound (SMILES): Cc1ccccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C.[Br-]
InChIKey: IXFMEOWLUAJCKR-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.55, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccc(F)c1)c1cccc(F)c1)C2.[I-]
InChIKey: AMIGVCGDCCHKBG-JVUUFTDCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 372.48, ALogP 4.61, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: SKVSWEQTIJTHFX-UXDPJVGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 363.53, ALogP 3.87, HBA 1, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: VKVBLOMSVSKUIE-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 348.56, ALogP 4.45, HBA 3, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: BWOXSKDDWQTJRH-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 330.54, ALogP 5.26, HBA 2, HBD 0, PSA 0, QED 0.67
Compound (SMILES): Cc1ccccc1C(=C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C.[Br-]
InChIKey: XQQJNQGIQPUNDW-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 346.54, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C[N+]1(C)[C@@H]2CCC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2.[I-]
InChIKey: VTEBGQVQOOCNPJ-RNNWOUSISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.58, ALogP 4.84, HBA 3, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: OQWSNRLETNFLOU-ABHLOGGPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: UKFNTLFRHBJXNS-ANGAXHOCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 344.57, ALogP 5.65, HBA 2, HBD 0, PSA 0, QED 0.63
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: VCNVEWKKXRXISC-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 348.49, ALogP 3.72, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: CFSCHFKQAOMNAI-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.42, ALogP 3.21, HBA 4, HBD 1, PSA 54.71, QED 0.91
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1OC
InChIKey: HKJYGPPOMQQLIZ-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c(OC)c1
InChIKey: GMOVHKOPYDCRKI-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1
InChIKey: IIBZGDZRQNVEKX-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1OC
InChIKey: FDPJUCRBSXQXFO-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1
InChIKey: AZXKWXPHQAJYEW-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 928.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc(OC)c1OC
InChIKey: MYJZXJWVQVVYHK-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.48, ALogP 3.23, HBA 6, HBD 1, PSA 73.17, QED 0.77