lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)c1
InChIKey: WCAOZFPFTKUUBI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 385.42, ALogP 4.86, HBA 3, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): CC(=O)Nc1ccccc1-c1ccc(-c2nc3c(C(=O)O)cc(C)cc3[nH]2)cc1
InChIKey: VMHRBAGGFNGBPB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 385.42, ALogP 4.86, HBA 3, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): CC(=O)Nc1ccccc1COc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1
InChIKey: HYHVMKYFYKNGPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 491.55, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)c1
InChIKey: FTDUFUQSAFTQOL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.55, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1
InChIKey: TVWOQSNTZUUFGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 491.55, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.24
Compound (SMILES): CC(=O)Nc1cc(-c2nc3c(C(=O)O)cc(C)cc3[nH]2)ccc1-c1ccccc1
InChIKey: HSKWYLKUVPWYSA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 385.42, ALogP 4.86, HBA 3, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: QYAZHBMAGSMOGD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 327.39, ALogP 4.3, HBA 2, HBD 2, PSA 71.77, QED 0.59
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(N)nc4)cc3)nc12
InChIKey: AUILCXFDUGTONP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cncc(C(=O)N5CCCC5)c4)cc3)nc12
InChIKey: ISVNQHKKOBCTGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.47, ALogP 3.63, HBA 4, HBD 2, PSA 104.97, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: BGPPRIKWURCTLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 549.03, ALogP 4.28, HBA 7, HBD 3, PSA 110.81, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F
InChIKey: RNZLZCFOXVJREL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 507.54, ALogP 4.72, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccccc1
InChIKey: KOBGHKYLTVSLKX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.49, ALogP 3.18, HBA 5, HBD 3, PSA 105.76, QED 0.59
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(C)cc1
InChIKey: ADBBUKZUEBEVEK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 421.52, ALogP 3.49, HBA 5, HBD 3, PSA 105.76, QED 0.57
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(Br)cc1
InChIKey: SJNOIBCXURLNBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using pNPP as substrate
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.39, ALogP 3.94, HBA 5, HBD 3, PSA 105.76, QED 0.5
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OC)cc1
InChIKey: HKZLUCVFMYQMDK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using pNPP as substrate
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.52, ALogP 3.19, HBA 6, HBD 3, PSA 114.99, QED 0.53
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1cccc(OC)c1
InChIKey: WBRMRRZOXGTVRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 437.52, ALogP 3.19, HBA 6, HBD 3, PSA 114.99, QED 0.53
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: MXLLZUGZFRWOMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 467.54, ALogP 3.19, HBA 7, HBD 3, PSA 124.22, QED 0.46
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)NCc1ccccc1
InChIKey: QSHDKOQYBLMLQD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.52, ALogP 2.85, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12
InChIKey: HQXOLFDJJIERLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.87, ALogP 3.94, HBA 7, HBD 4, PSA 116.43, QED 0.38
Compound (SMILES): CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1
InChIKey: GIAAJPPEMQIXPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.91, ALogP 3.95, HBA 7, HBD 3, PSA 115.48, QED 0.42
Compound (SMILES): COCC(C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIKey: SIXQNSLYMZXLPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.91, ALogP 3.86, HBA 7, HBD 3, PSA 107.64, QED 0.39
Compound (SMILES): CN(C)CCOc1cc(N2CC3CNCC(C3)C2)cc(F)c1F
InChIKey: WIERAJLMGIOHMK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.4, ALogP 1.95, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCNCC2)c1
InChIKey: ABVATCLFCWYNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 264.37, ALogP 0.82, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCCNCC2)c1
InChIKey: DYHLEGORWVSSIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.37, ALogP 1.57, HBA 4, HBD 1, PSA 27.74, QED 0.89
Compound (SMILES): CN(C)CCOc1cc(N2CCCNCC2)cc(F)c1F
InChIKey: VWGXIYOCBYFLTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.36, ALogP 1.7, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCN(C)CC2)c1
InChIKey: MXSHXOCKHRJMKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 278.4, ALogP 1.16, HBA 5, HBD 0, PSA 31.84, QED 0.81
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCCN(C)CC2)c1
InChIKey: FYRQSOOBVZIYSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.4, ALogP 1.91, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F
InChIKey: SFDFERGJTLIYSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.39, ALogP 2.05, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CN(C)CCOc1cncc(N2CCNCC2)c1
InChIKey: NAVSPSPFZUJZIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 250.35, ALogP 0.43, HBA 5, HBD 1, PSA 40.63, QED 0.82
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCNCC2)c1
InChIKey: QHWUFIBUAAOLAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.35, ALogP 1.18, HBA 4, HBD 1, PSA 27.74, QED 0.87
Compound (SMILES): CN(C)CCOc1cc(N2CCNCC2)cc(F)c1F
InChIKey: KPCFZMNSTDTLEQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 1.31, HBA 4, HBD 1, PSA 27.74, QED 0.88
Compound (SMILES): CN(C)CCOc1cncc(N2CCN(C)CC2)c1
InChIKey: JPGAGIAHIFFHND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 264.37, ALogP 0.77, HBA 5, HBD 0, PSA 31.84, QED 0.78
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCN(C)CC2)c1
InChIKey: ZMERABHZOGNDAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.38, ALogP 1.52, HBA 4, HBD 0, PSA 18.95, QED 0.81
Compound (SMILES): CN(C)CCOc1cc(N2CCN(C)CC2)cc(F)c1F
InChIKey: BWPQQUNAHHQNLP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.37, ALogP 1.66, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): CN(C)CCOc1cncc(N2CCC2)c1
InChIKey: WTCYXSGBHCPBQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 221.3, ALogP 1.23, HBA 4, HBD 0, PSA 28.6, QED 0.75
Compound (SMILES): CN(C)CCOc1cncc(N2CCCC2)c1
InChIKey: YARLOACCXFVQRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 1.62, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCCCC2)c1
InChIKey: UJICCOKPNCAOLV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.36, ALogP 2.01, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CN(C)CCOc1cncc(N2CCOCC2)c1
InChIKey: FDVBGOATVVSKNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 0.86, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCC(O)CC2)c1
InChIKey: NWDCEQZQCDMMAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 265.36, ALogP 0.98, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): CN1CCCC1c1cncc(C2CCCN2C)c1
InChIKey: CFMWWRWPGBAHFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-nicotine from alpha4beta2 nicotine acetylcholine receptor in rat brain membranes after 90 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 245.37, ALogP 2.62, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): COc1cc(C(=O)c2cccc3c2ccn3C)c(O)c(OC)c1OC
InChIKey: RQJPASTYYAJBDJ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.36, ALogP 3.14, HBA 6, HBD 1, PSA 69.92, QED 0.72
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3C)c2)c(O)c(OC)c1OC
InChIKey: GESIDFQWZILMBW-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.36, ALogP 3.14, HBA 6, HBD 1, PSA 69.92, QED 0.72
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3O)c[nH]c2c1
InChIKey: MGNUPKWPPHHAMF-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.36, ALogP 3.14, HBA 6, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccccc2Cl)n1
InChIKey: NDLQZIZLKKJBTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin deoxyuridine triphosphate (biotin-dUTP) incorporation using poly(rA)/oligo (dT)16 template and primer by spectrofluorometry
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.91, ALogP 5.14, HBA 6, HBD 1, PSA 87.9, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(Br)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: TWMHJVWQHVVUAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.44 nM (pChEMBL 7.730000019073486)
Descriptors: MW 732.65, ALogP 7.49, HBA 9, HBD 1, PSA 99.85, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(Br)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HIEABAWAMZKMHV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 733.64, ALogP 6, HBA 10, HBD 1, PSA 103.09, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: RWEHIWZVWCPBHB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 677.68, ALogP 5.6, HBA 10, HBD 1, PSA 109.08, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: DBLBTCIPMTTXBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 689.74, ALogP 7, HBA 9, HBD 1, PSA 99.85, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: IMTFUFPOVPBIEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 690.72, ALogP 5.52, HBA 10, HBD 1, PSA 103.09, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(Cl)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: IMYFGASYVCQZRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 706.19, ALogP 7.52, HBA 9, HBD 1, PSA 99.85, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(Cl)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: INMGRAZPRCTMSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 707.18, ALogP 6.03, HBA 10, HBD 1, PSA 103.09, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(OC(F)(F)F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UPYLUSZZUKVKLC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 25.49 nM (pChEMBL 7.590000152587891)
Descriptors: MW 737.75, ALogP 7.62, HBA 10, HBD 1, PSA 109.08, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(OC(F)(F)F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: WLABUXFFCJTSTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 20.54 nM (pChEMBL 7.690000057220459)
Descriptors: MW 738.74, ALogP 6.14, HBA 11, HBD 1, PSA 112.32, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(C(F)(F)F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: VMZGBTPKNGZGQI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 14.68 nM (pChEMBL 7.829999923706055)
Descriptors: MW 721.75, ALogP 7.74, HBA 9, HBD 1, PSA 99.85, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: HPNMDJGBYAGWBA-FKTZSNCHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.74
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ncccc32)cc1
InChIKey: IMGMXGSYHAJNFZ-UVTDQMKNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 265.32, ALogP 2.64, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccc(O)cc32)cc1
InChIKey: ZQNDDCRUJDNASW-DHDCSXOGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 280.33, ALogP 2.95, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: UEYZFAHSORUDCD-JWGURIENSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 260.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.45, ALogP 4.84, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)c3ccccc32)cc1
InChIKey: YCEWSGGCLWKPBF-KQWNVCNZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.48, ALogP 4.85, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(c3ccncc3)c3ccccc32)cc1
InChIKey: HWVXPGHGJNHQJM-HKWRFOASSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.41, ALogP 4.37, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): CCOC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIKey: FARYBMWDOPWSQD-LGMDPLHJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.39, ALogP 3.8, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1
InChIKey: SRFCYCGHFFRDLB-QNGOZBTKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 190.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.44, ALogP 4.24, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1
InChIKey: GSUBUNWWDGQVJY-JCMHNJIXSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.47, ALogP 4.24, HBA 4, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: CFOUMNUIGRPBNF-PGMHBOJBSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 290.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.43, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C=C/c1ccccc1
InChIKey: MREAOFDYHRBSRT-KXUQTAPDSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 206.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 247.3, ALogP 3.74, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: IXZCGAMHPOYBCA-MGJUOCFZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.32, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FWWHPRNQTDRMKF-XHWNTTSFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 290.37, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ncccc32)cc1
InChIKey: KLWMYERGKGRVCC-QCWVPXHQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 291.35, ALogP 3.2, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccc(O)cc32)cc1
InChIKey: NFDDJDICAZYTCY-MJPUSMOISA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 306.37, ALogP 3.51, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C1/C(=C\C=C\c2ccccc2)c2ccccc2N1Cc1ccccc1
InChIKey: VELVOYXHSYTAQT-GYPNLSDOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.42, ALogP 5.33, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: PPISZIMXPLLQGN-MLDDFNBGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 367.45, ALogP 5.34, HBA 2, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: YJAAMQCVFGGTKS-MTOANXPYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 304.39, ALogP 3.83, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: CUYYUCOFGMLKFX-GDISOSDLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 357.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.49, ALogP 5.4, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3ccccc32)cc1
InChIKey: VLZYUARSTDNIGQ-DTZSXFQKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 129.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.52, ALogP 5.4, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: OUXIPDVFJSFWQE-KXRKQJTLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.49, ALogP 5.3, HBA 4, HBD 0, PSA 66.69, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccncc3)c3ccccc32)cc1
InChIKey: ZMZFHZQOXOWMCL-DZFOXCHBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 367.45, ALogP 4.92, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CCOC(=O)N1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIKey: DSRMGPWSWGJUFD-ZMVJNSKBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.43, ALogP 4.35, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1
InChIKey: IFNYCAWFLUPTCF-NGFKQFCPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.48, ALogP 4.79, HBA 3, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1
InChIKey: WDTNBJBLHDLYQM-QAUBOBILSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.51, ALogP 4.8, HBA 4, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc(N)cc3)c3ccccc32)cc1
InChIKey: QNPMNMWLGKGLEL-KXRKQJTLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 98.9 nM (pChEMBL 7)
Descriptors: MW 395.51, ALogP 4.98, HBA 3, HBD 1, PSA 49.57, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: FSPJMNNKHGSBTR-GZESYPFFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 286.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.46, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Nc1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: CKGUJEHCLFSIPS-FLUHZAPOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 262.31, ALogP 3.32, HBA 2, HBD 2, PSA 55.12, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-UKTHLTGXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 439.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: OZMOZYSNNYCTFH-ZHZULCJRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 459.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.38, ALogP 4.68, HBA 3, HBD 0, PSA 63.45, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: OZMOZYSNNYCTFH-XSFVSMFZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 694.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.38, ALogP 4.68, HBA 3, HBD 0, PSA 63.45, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: CPNUDRZQULAFCT-FLUHZAPOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 292.29, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
InChIKey: CPNUDRZQULAFCT-HPZPYXEMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 292.29, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: AQOPKQZDRIMOPX-HOKNMZSVSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.42, ALogP 5.24, HBA 3, HBD 0, PSA 63.45, QED 0.34
Compound (SMILES): O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: AQOPKQZDRIMOPX-HZFIRUDTSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 192.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 382.42, ALogP 5.24, HBA 3, HBD 0, PSA 63.45, QED 0.34
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: BHTCXYKONZVALL-DVWHMYAVSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: BHTCXYKONZVALL-VJNONLRMSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1cccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIKey: NOZXPLNYHOGSHE-KIHAFNLDSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1cccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIKey: NOZXPLNYHOGSHE-XCTFWQANSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC
InChIKey: OSPFSPHQIOAXEW-DZFOXCHBSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.47, ALogP 5.26, HBA 5, HBD 0, PSA 81.91, QED 0.28
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC
InChIKey: OSPFSPHQIOAXEW-MMXJKIFESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.47, ALogP 5.26, HBA 5, HBD 0, PSA 81.91, QED 0.28
Compound (SMILES): O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1
InChIKey: AOIUAVCQCDCNFO-YVCQAPTRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1
InChIKey: AOIUAVCQCDCNFO-NBWHZJRWSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCC[18F])cc1
InChIKey: AOIUAVCQCDCNFO-ITGAVYBJSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1 hr by scintillation counting
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): CC(C)CN=C=S
InChIKey: NSDDRJXKROCWRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 115.2, ALogP 1.75, HBA 2, HBD 0, PSA 12.36, QED 0.39
Compound (SMILES): C=CCCN=C=S
InChIKey: SKIHGKNFJKJXPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 113.19, ALogP 1.67, HBA 2, HBD 0, PSA 12.36, QED 0.23
Compound (SMILES): C=CCCCN=C=S
InChIKey: DBISBKDNOKIADM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 127.21, ALogP 2.06, HBA 2, HBD 0, PSA 12.36, QED 0.24
Compound (SMILES): C=CCCCCN=C=S
InChIKey: WRFHVMFZOJHYGN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 141.24, ALogP 2.45, HBA 2, HBD 0, PSA 12.36, QED 0.25
Compound (SMILES): C=CCCCCCN=C=S
InChIKey: WZXOJFDWZWNRLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 155.27, ALogP 2.84, HBA 2, HBD 0, PSA 12.36, QED 0.25
Compound (SMILES): Oc1ccc(CN=C=S)cc1
InChIKey: ATKWJXUJUNLTFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 165.22, ALogP 2, HBA 3, HBD 1, PSA 32.59, QED 0.54
Compound (SMILES): CSCCCCCN=C=S
InChIKey: HBVIMVJTUQNSEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 175.32, ALogP 2.62, HBA 3, HBD 0, PSA 12.36, QED 0.35
Compound (SMILES): CSCCCCCCCN=C=S
InChIKey: LDIRGNDMTOGVRB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 203.38, ALogP 3.4, HBA 3, HBD 0, PSA 12.36, QED 0.34
Compound (SMILES): O=c1cc(CCc2cccc(O)c2)oc2cccc(O)c12
InChIKey: ILVYNIKUBGDUBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.3, ALogP 2.99, HBA 4, HBD 2, PSA 70.67, QED 0.77