lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CS/C(=C/c2nc3ccccc3o2)N1
InChIKey: MRJKHXFTRUAJBK-VZUCSPMQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 232.26, ALogP 1.99, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): O=C1CS/C(=C/c2nc3ccccc3s2)N1
InChIKey: XJWRTKVKIVPNKO-BJMVGYQFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 248.33, ALogP 2.46, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C1CS/C(=C/c2nc3ccccc3[nH]2)N1
InChIKey: YKQJVZLXDUNAMC-VZUCSPMQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 231.28, ALogP 1.72, HBA 3, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): O=C1CS/C(=C/c2nc3cc4ccccc4cc3[nH]2)N1
InChIKey: DEVGEEPOKSBGJT-VIZOYTHASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.34, ALogP 2.88, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C1CS/C(=C/c2nc3c(s2)Cc2ccccc2-3)N1
InChIKey: RUIMOGOCOHMSMV-WUXMJOGZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.38, ALogP 2.88, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C1CS/C(=C/c2nc3c(s2)CCc2ccccc2-3)N1
InChIKey: HOAVJMYIPJWXKN-NTUHNPAUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.41, ALogP 3.07, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCN(Cc1ccc(C)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: YCCWKDGHGCQGDJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 202.43 nM (pChEMBL 6.690000057220459)
Descriptors: MW 581.2, ALogP 5.39, HBA 4, HBD 0, PSA 64.17, QED 0.38
Compound (SMILES): CCN(Cc1ccc(F)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: WBNHEXZVUGRMTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 320.33 nM (pChEMBL 6.489999771118164)
Descriptors: MW 585.16, ALogP 5.22, HBA 4, HBD 0, PSA 64.17, QED 0.38
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: IAXNTVHBJQKCBB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 93.53 nM (pChEMBL 7.03000020980835)
Descriptors: MW 601.62, ALogP 5.74, HBA 4, HBD 0, PSA 64.17, QED 0.35
Compound (SMILES): CCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: KGPSWGYQYVBPIP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 473.33 nM (pChEMBL 6.329999923706055)
Descriptors: MW 592.18, ALogP 4.95, HBA 5, HBD 0, PSA 87.96, QED 0.39
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)N(C)Cc3ccccc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: QMNDMZJDKCKYRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 64.07 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.15, ALogP 4.69, HBA 4, HBD 0, PSA 64.17, QED 0.45
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccccc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: DBOUOFYQUOJCDW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 25.73 nM (pChEMBL 7.590000152587891)
Descriptors: MW 539.12, ALogP 4.35, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccc(F)cc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: PZUNHGZREVJANF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 35.47 nM (pChEMBL 7.449999809265137)
Descriptors: MW 557.11, ALogP 4.49, HBA 4, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: FIOVRQYTOCQIIS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 25.53 nM (pChEMBL 7.590000152587891)
Descriptors: MW 573.57, ALogP 5, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCc3ccc(C#N)cc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: HQPNHZUFLYUILD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.13, ALogP 4.22, HBA 5, HBD 1, PSA 96.75, QED 0.49
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)Nc3ccccc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: JEPSAKVMZWQICU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.09, ALogP 4.67, HBA 4, HBD 1, PSA 72.96, QED 0.54
Compound (SMILES): CCN(C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: PZASBFFWOJWAEO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.15, ALogP 5.09, HBA 4, HBD 0, PSA 64.17, QED 0.43
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCCc3ccccc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: QXYFMNQOXMUIFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 76.03 nM (pChEMBL 7.119999885559082)
Descriptors: MW 553.15, ALogP 4.39, HBA 4, HBD 1, PSA 72.96, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCCc3ccc(F)cc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: BJHSCIVKNGWOHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 196.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 571.14, ALogP 4.53, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)c2cccc(Cl)c2)CC1
InChIKey: YRUNMNHKXYFBTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 587.59, ALogP 5.05, HBA 4, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): CCN(CCc1ccccc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: FDXBJSOHXGUIGJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 26.37 nM (pChEMBL 7.579999923706055)
Descriptors: MW 581.2, ALogP 5.12, HBA 4, HBD 0, PSA 64.17, QED 0.37
Compound (SMILES): CCN(CCc1ccc(F)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: JXQVGTZZOJURFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 599.19, ALogP 5.26, HBA 4, HBD 0, PSA 64.17, QED 0.35
Compound (SMILES): CCN(CCc1ccc(Cl)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: MKUVVYNGAHEZLC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 125.81 nM (pChEMBL 6.900000095367432)
Descriptors: MW 615.65, ALogP 5.78, HBA 4, HBD 0, PSA 64.17, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccccc1)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: YWLUQDJNLFQVNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 251.67 nM (pChEMBL 6.599999904632568)
Descriptors: MW 567.17, ALogP 4.88, HBA 4, HBD 0, PSA 64.17, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: HDYHDOVZUHZOKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 567.17, ALogP 5.08, HBA 4, HBD 0, PSA 64.17, QED 0.4
Compound (SMILES): Cc1ccc(/C=C2\CC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: IXIITVGWLWCRQL-IWGRKNQJSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 5.13, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: WRYUFOKEOTWUFL-JOBJLJCHSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 4.33, HBA 5, HBD 0, PSA 103.35, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccnc3ccccc23)CC/C1=C\c1ccnc2ccccc12
InChIKey: IEJNKQYBMJIRJU-MXWIWYRXSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 5.61, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccnc3ccccc23)CCC/C1=C\c1ccnc2ccccc12
InChIKey: WRGGDYGLRCBKGJ-NWILIBCHSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 6, HBA 3, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): O=C1/C(=C/c2cccc3cnccc23)CC/C1=C\c1cccc2cnccc12
InChIKey: BRBMTEYZYVZFJD-IWGRKNQJSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 5.61, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): O=C1/C(=C/c2cccc3cnccc23)CCC/C1=C\c1cccc2cnccc12
InChIKey: BJGPXDMLZSYWLM-OZNQKUEASA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 6, HBA 3, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)CC/C1=C\c1ccc[nH]1
InChIKey: ZXCMCPINSJLVEY-WGDLNXRISA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.17, HBA 1, HBD 2, PSA 48.65, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)CCC/C1=C\c1ccc[nH]1
InChIKey: UKIUACHVRRQMGB-DCIPZJNNSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.56, HBA 1, HBD 2, PSA 48.65, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc(Cn3cc(CCO)nn3)cc2)CC/C1=C\c1ccc(Cn2cc(CCO)nn2)cc1
InChIKey: MOGZMXKHFUIRHE-RYQLWAFASA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.6, ALogP 2.87, HBA 9, HBD 2, PSA 118.95, QED 0.31
Compound (SMILES): O=C1/C(=C/c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)CC/C1=C\c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: SGFZCAFEUGISMF-WXGDAXOSSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.69, ALogP 7.13, HBA 7, HBD 0, PSA 78.49, QED 0.18
Compound (SMILES): [N-]=[N+]=NCc1ccc(/C=C2\CC/C(=C\c3ccc(CN=[N+]=[N-])cc3)C2=O)cc1
InChIKey: BJNWGTZVQIDYPT-AYKLPDECSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 6.14, HBA 3, HBD 0, PSA 114.59, QED 0.26
Compound (SMILES): O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2cnccc21
InChIKey: CGZRJQUYQBJIMV-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.1, ALogP 3.41, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): O=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21
InChIKey: ZKHZDMIVYDPODP-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 357.21, ALogP 2.94, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Cl
InChIKey: RRKQWSWKLUVRBK-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.78, ALogP 2.84, HBA 5, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Br
InChIKey: OOPSCMHXRODXPE-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 387.23, ALogP 2.95, HBA 5, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): O=C1C=C(NCCc2ccc(O)cc2)C(=O)c2ncccc21
InChIKey: RPMGREZBIBEXCS-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 294.31, ALogP 1.88, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21
InChIKey: MRNXQPZAPRGMKF-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 1.59, HBA 6, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): O=C1C=C(NCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)c2ncccc21
InChIKey: OOSUXESZMUARCD-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.56, ALogP 5.33, HBA 6, HBD 1, PSA 77.52, QED 0.32
Compound (SMILES): O=C1C=C(NCCc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ncccc21
InChIKey: PMIABBBTRIAFJE-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.2, ALogP 3.19, HBA 5, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=C1C=C(NCCc2cc(F)c(O)c(F)c2)C(=O)c2ncccc21
InChIKey: RAGIRKJMOHDHRU-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.29, ALogP 2.16, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cc(CCNC2=CC(=O)c3cccnc3C2=O)cc(C)c1O
InChIKey: YJIMGTNBQRVAOF-UHFFFAOYSA-N
Target: Ezrin (SINGLE PROTEIN), Homo sapiens
UniProt: P15311
Assay: Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.36, ALogP 2.5, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIKey: MFILHLFXNRXLAO-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 1.53, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1ccccc1
InChIKey: HHSYGHQHRUXBPT-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.27, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: JTWBOGSLXPTDHG-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.42, ALogP 3.58, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cc1cc(C)cc(C(C)(C)C(=O)N[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)c1
InChIKey: BKDQVYDRBXSHIN-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.58, ALogP 2.89, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCNCCO)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NFZYNNCHWHGBIM-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.49, ALogP 3.56, HBA 4, HBD 4, PSA 90.46, QED 0.29
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIKey: DOGOFOVKBRAJST-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 517.47, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CNCCNC(=O)[C@@H](NC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: WJAFEJSYOHBPCK-SFHVURJKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 4.19, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HHRSDRPDFNUAPK-KRWDZBQOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 475.43, ALogP 3.93, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): CC(C)(C(=O)N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JBHLDFWFKHUKBN-LJQANCHMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.46, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JBHLDFWFKHUKBN-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 502.46, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: HGNXVSBHANEPQF-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 559.55, ALogP 4.65, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FHXFWIZTTDFYNU-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.55, ALogP 4.7, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CN1CCN(CCNC(=O)[C@@H](NC(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: JFGLWAYTUSEUIY-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 558.57, ALogP 4.22, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CC(C)(C(=O)N[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YQFOLIIAPDJRBR-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 545.52, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YQFOLIIAPDJRBR-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 545.52, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIKey: PGCOOGZBMIERGE-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor (unknown origin)
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 618.96, ALogP 7.5, HBA 4, HBD 0, PSA 53.09, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC(F)(F)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WHUCKFJJQPWATM-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 633.56, ALogP 7.38, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CCCN(C(C)=O)C1CCN(CCC(C)(C(=O)N[C@@H](CO)c2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HGOGUZYKZRGMAO-BVOOQYFDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor (unknown origin)
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 566.55, ALogP 5.35, HBA 4, HBD 2, PSA 72.88, QED 0.38
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIKey: VMAVXXLBJKICJP-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 559.55, ALogP 4.65, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1nc(-c2n[nH]c(Cc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIKey: HLLQDKNSAVHCAE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1nc(-c2cnn(Cc3ccccc3)c2)sc1C(=O)NCc1ccccc1
InChIKey: NCGJMJXRGFAPKY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 388.5, ALogP 4.29, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cc1nc(-c2cncc(Cc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIKey: SNSYNTMEUZSUJK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.51, ALogP 4.43, HBA 5, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1cccc(F)c1
InChIKey: ATBDTEAYMAGOCW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccc(F)cc1
InChIKey: SZITYMXJWRJBEU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccncc1
InChIKey: VNZOYLVCXSIPLE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: IIBGJRZFQSFBFQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: OVFKEMNMAWPWAV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 3.36, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(CCCc3ccccc3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: JCRSYWXQXKKIAW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.55, ALogP 3.65, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(CC3CCCCC3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: FNFMYRSHPYAHHV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.55, ALogP 3.6, HBA 5, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C3CCCCO3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: QNOOBSWFRICUMO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.49, ALogP 2.55, HBA 6, HBD 1, PSA 87.66, QED 0.83
Compound (SMILES): Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: DQJQOFFCCSGWRM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.47, ALogP 2.43, HBA 5, HBD 1, PSA 78.43, QED 0.85
Compound (SMILES): CCCCN1CCN(c2nc(C)c(C(=O)NCc3cccnc3)s2)C1=O
InChIKey: WXYKOSAXCPQDGN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 373.48, ALogP 2.82, HBA 5, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1
InChIKey: VVHLMAQLSWPCHG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1ccccn1
InChIKey: ZTYCZYQYLKKKQQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 3.36, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCCc1ccccn1
InChIKey: PPQOKRMBLGIXJZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.52, ALogP 3.4, HBA 5, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-SANMLTNESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: GAGDTKJJVCLACJ-ZDUSSCGKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.47, ALogP 3.38, HBA 5, HBD 2, PSA 86.35, QED 0.83
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChIKey: KUFRQPKVAWMTJO-SBNHGUPZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) open loop conformation expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CC1(C)CC(=O)c2ccn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3)c2C1
InChIKey: GENUPDQCNCBCTQ-LBPRGKRZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) alpha-helix conformation expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.44, ALogP 3.07, HBA 5, HBD 2, PSA 86.35, QED 0.85
Compound (SMILES): Cc1cc2c(c(Oc3cc(F)cc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: RWXKSLAZBIBOMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3F)n1)C(=O)N(C(C)C)C2=O
InChIKey: IWNGVKCDWVZWDC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)n1)C(=O)N(C(C)C)C2=O
InChIKey: ZMXPRLZLGHHSKI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 assessed as cAMP accumulation
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3Cl)n1)C(=O)N(C(C)C)C2=O
InChIKey: PWBRLDPIRDUGRG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 520.39, ALogP 5.29, HBA 6, HBD 1, PSA 105.67, QED 0.44
Compound (SMILES): Cc1cc2c(c(Oc3ccc(C)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: MJDPBUPXVLIBAA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.98, ALogP 4.95, HBA 6, HBD 1, PSA 105.67, QED 0.48
Compound (SMILES): Cc1cc2c(c(Oc3cccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: SUGAFSCTMRIQEW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.98, ALogP 4.67, HBA 6, HBD 0, PSA 96.88, QED 0.46
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NC(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: XBJNRQKBQJOQAC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.89, ALogP 5.09, HBA 5, HBD 1, PSA 88.6, QED 0.55
Compound (SMILES): Cc1cc2c(c(Oc3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: OZBFVTHSHFZADO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.95, ALogP 4.64, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): Cc1cc2c(c(Nc3ccc(C)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: WYIYDGLQROPKKZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.99, ALogP 4.9, HBA 6, HBD 2, PSA 108.47, QED 0.47
Compound (SMILES): Cc1cc2c(c(Sc3ccc(C)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: LJBOULIACRCCKK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 516.04, ALogP 5.31, HBA 6, HBD 1, PSA 96.44, QED 0.45
Compound (SMILES): O=C1c2cc(C3CC3)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2C(=O)N1C1CC1
InChIKey: CNSGCFMMOZXTLD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.97, ALogP 4.96, HBA 6, HBD 1, PSA 105.67, QED 0.45
Compound (SMILES): COc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C1CC1)C2=O
InChIKey: IWXMVQQXVUSRLF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.93, ALogP 4.1, HBA 7, HBD 1, PSA 114.9, QED 0.49
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C1CC1)C2=O
InChIKey: BCLHNZKRVLWHLN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.93, ALogP 4.39, HBA 6, HBD 1, PSA 105.67, QED 0.52
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)NC2=O
InChIKey: FCMVBJKEDNUDAH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.87, ALogP 3.52, HBA 6, HBD 2, PSA 114.46, QED 0.58
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C)C2=O
InChIKey: BUOGRCHUCDFTJK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.9, ALogP 3.86, HBA 6, HBD 1, PSA 105.67, QED 0.58
Compound (SMILES): CCN1C(=O)c2cc(C)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2C1=O
InChIKey: DTOXZAUVNHRCQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.92, ALogP 4.25, HBA 6, HBD 1, PSA 105.67, QED 0.54
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: HQYISXOLZSBYHR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.95, ALogP 4.64, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C1CCCC1)C2=O
InChIKey: VAUXCDKWINZQLS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.99, ALogP 5.18, HBA 6, HBD 1, PSA 105.67, QED 0.46
Compound (SMILES): Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(c1ccccc1)C2=O
InChIKey: PAZIYVLFJMEHAP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.97, ALogP 5.44, HBA 6, HBD 1, PSA 105.67, QED 0.34
Compound (SMILES): Cc1cc2c(c(Sc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O
InChIKey: RIZKCWAKTJGVKW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.02, ALogP 5, HBA 6, HBD 1, PSA 96.44, QED 0.48