lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: QXBRLYYVUXFWHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In Vitro Kinase Assay: In vitro kinase analysis was performed by using HTScan EGF Receptor Kinase Assay Kit (#7909) and HTScan HER2/ErbB2 Kinase Assay Kit (#7058) from Cell Signaling Technology Company. Operation steps refer to the specification of the used kits, and the method was used to measure the inhibition effects of the compound to be tested on substrate peptide phosphorylation of EGFR or Her2 receptor tyrosine kinase. At room temperature, ATP and substrate peptide as well as the compound to be tested were incubated in kinase reaction buffer, after a period of incubation, a stop buffer was added to terminate the reaction and the sample was transferred to a streptavidin-coated 96-well plate, the plate was washed and the phosphorylation level of substrate peptide was detected by using HRP-marked antibody against substrate phosphorylation, colorated with TMB, terminated the reaction with 2M sulfuric acid. Absorption at 450 nm wavelength was detected, and IC50 value (μM) was calculated.
Measurement: IC50 = 15.54 nM (pChEMBL 7.809999942779541)
Descriptors: MW 596.08, ALogP 5.64, HBA 8, HBD 3, PSA 118.38, QED 0.16
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 = 15 nM (pChEMBL 7.820000171661377)
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 = 4363 nM (pChEMBL 5.360000133514404)
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 = 8 nM (pChEMBL 8.100000381469727)
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 sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1702
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: LLSFXOUAPAZFIV-SNVBAGLBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.29, ALogP 2.35, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: FSFYBWMHVKFOOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 = 569 nM (pChEMBL 6.25)
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: Ki = 17800 nM (pChEMBL 4.75)
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 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.6, ALogP 3.72, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CC1
InChIKey: HCDTZIJVNOVZON-UHFFFAOYSA-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: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.66, ALogP 3.74, HBA 3, HBD 6, PSA 116.13, QED 0.17
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 = 4314 nM (pChEMBL 5.369999885559082)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2
InChIKey: PXBQMHIHZVFKSD-HFJWLAOPSA-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 = 22640 nM (pChEMBL 4.639999866485596)
Descriptors: MW 547.61, ALogP 3.11, HBA 7, HBD 3, PSA 126.43, QED 0.41
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: 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 = 101 nM (pChEMBL 7)
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 = 5489 nM (pChEMBL 5.260000228881836)
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: Ki = 14100 nM (pChEMBL 4.849999904632568)
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 = 249 nM (pChEMBL 6.599999904632568)
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 = 81 nM (pChEMBL 7.090000152587891)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 965.03 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: WCSGYAARMZFPGM-HZMCFHPPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 532.73, ALogP 2.32, HBA 5, HBD 5, PSA 136.63, QED 0.22
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for the ability to displace Opioid receptor mu 1 specific radioligand [3H]DAGO
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.67, ALogP -0.55, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(C)=O)c2C1
InChIKey: ZYESZLRISGYBQK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 275.39, ALogP 3.31, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: ZHZCEXHTNIXXPU-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(OC)c2C1
InChIKey: NUJFNTUXLCZJNS-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptor by measuring its ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes+cortex
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: CADNWDWVMFMZHL-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 469.63, ALogP 3.55, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CCCN(C1CCCC1)[C@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: RBIWHXJAJFWHKW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 316.45, ALogP 3, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1CS1
InChIKey: KEUSUQKYRBAZTR-DRPHTYIMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 332.55, ALogP 5.04, HBA 2, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): C=C(C)C(=O)O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XYCPEHAPRMZWKX-WSEOTULYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 411.5, ALogP 2.44, HBA 6, HBD 2, PSA 79.23, QED 0.59
Compound (SMILES): COC[C@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: DYPRVEIOXAVFCJ-OAQYLSRUSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 409.51, ALogP 4.07, HBA 4, HBD 2, PSA 61.38, QED 0.62
Compound (SMILES): COc1ccc([C@](O)(c2cccnc2)c2cc3ccc(OC)cc3o2)cc1
InChIKey: DNPOZLKMPCEZQH-QFIPXVFZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.4, ALogP 4.13, HBA 5, HBD 1, PSA 64.72, QED 0.58
Compound (SMILES): C[S@+]([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RAECDKKKKNJXTF-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.36, ALogP 2.89, HBA 3, HBD 0, PSA 49.36, QED 0.65
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FYQPLNBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine transporter
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COC(=O)C[C@H]1C2C[C@@H](Cc3ccccc3)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XXQUTIIQIQULCG-NAZAXOCESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.53, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H]1CC[C@@H](C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: DTDQPUBMECMTEJ-LCOROPBUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 832.95, ALogP 1.29, HBA 10, HBD 5, PSA 229.85, QED 0.18
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FUMNGEBKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against Dopamine transporter using 0.5 nM [3H]WIN-35428 as radioligand
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: GWHGPTZUEFQPNH-NRLAYIFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 521.73, ALogP 5.03, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: WNZDUGWDHNSPHZ-NRLAYIFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 527.7, ALogP 5.99, HBA 5, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CC(F)(F)C1)c1ccccc1
InChIKey: HNEVUKSNXKOLCI-WYDMDUDZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 499.65, ALogP 5.21, HBA 5, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)c1ccccc1)c1ccccc1
InChIKey: XHZMQKPEDXOUEJ-SELXIJRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 485.68, ALogP 5.48, HBA 5, HBD 1, PSA 63.05, QED 0.44
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.56, ALogP 5.36, HBA 4, HBD 1, PSA 58.12, QED 0.43
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@@H]2CC[C@H]1C[C@@](O)(c1ccc(Cl)cc1)C2
InChIKey: MTXWKGLTAQEMIN-XXRARGTQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.96, ALogP 4.29, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1[C@@H]2CC[C@H]1C[C@@](O)(c1ccc(Cl)cc1)C2
InChIKey: MTXWKGLTAQEMIN-IMYITWNYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.96, ALogP 4.29, HBA 4, HBD 1, PSA 49.77, QED 0.73
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), 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 = 30 nM (pChEMBL 7.519999980926514)
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 = 176 nM (pChEMBL 6.75)
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), 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 = 24 nM (pChEMBL 7.619999885559082)
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), 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 > 30000 nM (pChEMBL 4.5229997634887695)
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), 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 = 131 nM (pChEMBL 6.880000114440918)
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), 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 = 61 nM (pChEMBL 7.210000038146973)
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), 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 = 37 nM (pChEMBL 7.429999828338623)
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), 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 = 38 nM (pChEMBL 7.420000076293945)
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)N3C(=O)OC2CCC2)c1C
InChIKey: RDIQKPSJBZYAJM-DZFIZOCASA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.5, ALogP 4.34, HBA 7, HBD 0, PSA 86.67, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)c1C
InChIKey: SPYLNUFOHPRCGV-ZSHCYNCHSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 404.49, ALogP 2.61, HBA 7, HBD 0, PSA 94.51, QED 0.76
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), 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 = 112 nM (pChEMBL 6.949999809265137)
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)C(C)C)c1C
InChIKey: GMXFOTZYULOWKE-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.55, ALogP 3.39, HBA 7, HBD 0, PSA 94.51, QED 0.69
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), 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 = 24 nM (pChEMBL 7.619999885559082)
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), 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 = 32 nM (pChEMBL 7.5)
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), 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 = 112 nM (pChEMBL 6.949999809265137)
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), 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 = 15 nM (pChEMBL 7.820000171661377)
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), 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 = 25 nM (pChEMBL 7.599999904632568)
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), 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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 484.55, ALogP 4.18, HBA 7, HBD 0, PSA 94.51, QED 0.52
Compound (SMILES): Cc1c(Oc2cccnc2C(F)(F)F)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: ZBIFPWPJYZVCIM-FICVDOATSA-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 484.5, ALogP 3.86, HBA 7, HBD 0, PSA 94.51, QED 0.61
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), 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 = 166 nM (pChEMBL 6.78000020980835)
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), 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 = 44 nM (pChEMBL 7.360000133514404)
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), 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 = 7 nM (pChEMBL 8.149999618530273)
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), 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 = 50 nM (pChEMBL 7.300000190734863)
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), 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 = 54 nM (pChEMBL 7.269999980926514)
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), 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 = 86 nM (pChEMBL 7.070000171661377)
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), 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 = 34 nM (pChEMBL 7.46999979019165)
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), 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 = 15 nM (pChEMBL 7.820000171661377)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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), 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 410.47, ALogP 3.98, HBA 7, HBD 0, PSA 86.67, QED 0.69
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3[C@H]4C[C@H]4[C@H](C2)N3C(=O)OC(C)C)c1C
InChIKey: FWAAPZFDGYIRMI-BSHDOZJQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 4.06, HBA 7, HBD 0, PSA 86.67, QED 0.72
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), 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 = 38 nM (pChEMBL 7.420000076293945)
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](C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: AMCQLHFZSJNRGF-ACDBMABISA-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: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.44, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: SUUDZYHGMLHTBK-FJPGZJACSA-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: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 335.49, ALogP 4.58, HBA 2, HBD 1, PSA 23.47, QED 0.86