lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nn1
InChIKey: WEAYOCOHYLCUOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-CABCVRRESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CC[C@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: CYKGBNVCNYNGDQ-BLLLJJGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.44, ALogP 2.26, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2cccc(Br)c2)[nH]n1
InChIKey: OWLGITCDNHDLLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.08, ALogP 2.54, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)n[nH]1
InChIKey: JGDJDKQYABTXBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.78, HBA 3, HBD 2, PSA 75.21, QED 0.82
Compound (SMILES): COc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: CDERENNACNAYGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.27, ALogP 2.4, HBA 3, HBD 2, PSA 75.21, QED 0.87
Compound (SMILES): CC(=O)Nc1ccccc1COc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1
InChIKey: HYHVMKYFYKNGPR-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 = 300 nM (pChEMBL 6.519999980926514)
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: 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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.55, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.24
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(N)nc4)cc3)nc12
InChIKey: AUILCXFDUGTONP-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 = 20000 nM (pChEMBL 4.699999809265137)
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: 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 = 28000 nM (pChEMBL 4.550000190734863)
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), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
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: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 21080 nM (pChEMBL 4.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 437.52, ALogP 3.19, HBA 6, HBD 3, PSA 114.99, QED 0.53
Compound (SMILES): Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12
InChIKey: HQXOLFDJJIERLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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)CCOc1cncc(N2CCC2)c1
InChIKey: WTCYXSGBHCPBQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 0.98, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ncccc32)cc1
InChIKey: IMGMXGSYHAJNFZ-UVTDQMKNSA-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 = 124.3 nM (pChEMBL 6.909999847412109)
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: 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 = 407.1 nM (pChEMBL 6.389999866485596)
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: 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 = 144.4 nM (pChEMBL 6.840000152587891)
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: 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 = 114.5 nM (pChEMBL 6.940000057220459)
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: 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 = 149.8 nM (pChEMBL 6.820000171661377)
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: 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 = 342.6 nM (pChEMBL 6.460000038146973)
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: 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 = 350.2 nM (pChEMBL 6.460000038146973)
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: 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 = 113.3 nM (pChEMBL 6.949999809265137)
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: 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 = 179.2 nM (pChEMBL 6.75)
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: 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 = 266.8 nM (pChEMBL 6.570000171661377)
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: 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 = 125.8 nM (pChEMBL 6.900000095367432)
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: 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 = 27.6 nM (pChEMBL 7.559999942779541)
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: 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 = 15.3 nM (pChEMBL 7.820000171661377)
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: 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 = 37.1 nM (pChEMBL 7.429999828338623)
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: 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 = 703.3 nM (pChEMBL 6.150000095367432)
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: 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 = 72.5 nM (pChEMBL 7.139999866485596)
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: 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 = 63.7 nM (pChEMBL 7.199999809265137)
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: 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 = 40.9 nM (pChEMBL 7.389999866485596)
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: 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 = 54.6 nM (pChEMBL 7.260000228881836)
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: 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 = 4.2 nM (pChEMBL 8.380000114440918)
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: 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 = 92 nM (pChEMBL 7.039999961853027)
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: 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 = 45.3 nM (pChEMBL 7.340000152587891)
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: 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 = 68.3 nM (pChEMBL 7.170000076293945)
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: 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 = 29.8 nM (pChEMBL 7.53000020980835)
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: 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 = 43.6 nM (pChEMBL 7.360000133514404)
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: 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 = 68.1 nM (pChEMBL 7.170000076293945)
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: 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 = 44.8 nM (pChEMBL 7.349999904632568)
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: 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 = 621.8 nM (pChEMBL 6.210000038146973)
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: 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 = 482.9 nM (pChEMBL 6.320000171661377)
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: 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 = 959.3 nM (pChEMBL 6.019999980926514)
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: 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 = 14.6 nM (pChEMBL 7.840000152587891)
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: 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 = 211.4 nM (pChEMBL 6.670000076293945)
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: 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 = 214.2 nM (pChEMBL 6.670000076293945)
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: 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 = 235.4 nM (pChEMBL 6.630000114440918)
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: 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 = 130.8 nM (pChEMBL 6.880000114440918)
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: 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 = 138.5 nM (pChEMBL 6.860000133514404)
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: 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 = 109.7 nM (pChEMBL 6.960000038146973)
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: 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 = 264.8 nM (pChEMBL 6.579999923706055)
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: 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 = 73.6 nM (pChEMBL 7.130000114440918)
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: 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 = 129.5 nM (pChEMBL 6.889999866485596)
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: 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 = 142.4 nM (pChEMBL 6.849999904632568)
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: 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 = 125.3 nM (pChEMBL 6.900000095367432)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1 hr by scintillation counting
Measurement: Kd = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1
InChIKey: ZRIJWVHRWKQLIG-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.49, ALogP 3.94, HBA 4, HBD 2, PSA 104.97, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1-c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: UPOPLMRHMSSHQV-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 370.41, ALogP 3.95, HBA 3, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c1
InChIKey: DTXVXYKICRFJQO-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.41, ALogP 3.95, HBA 3, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
InChIKey: SDKDVLKIBNGOOC-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 370.41, ALogP 3.95, HBA 3, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)N5CCCC5)cc4)cc3)nc12
InChIKey: RDJCULJUVAESMA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 4.23, HBA 3, HBD 2, PSA 92.08, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cn1
InChIKey: IDCCOLQNWZKEFQ-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.4, ALogP 3.35, HBA 4, HBD 3, PSA 113.76, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cncc(CN5CCCC5)c4)cc3)nc12
InChIKey: RASNXSKKZKQLSV-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.48, ALogP 3.99, HBA 4, HBD 2, PSA 87.9, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCCN5CCCCC5)cc4)cc3)nc12
InChIKey: OXWKBIIOEHMMPB-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 440.55, ALogP 4.86, HBA 4, HBD 2, PSA 84.24, QED 0.43
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)nc12
InChIKey: WBYLPCYRGKFIOB-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 450.42, ALogP 4.76, HBA 3, HBD 3, PSA 100.87, QED 0.41
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4cccc(NC(=O)C5CC5)c4)cc3F)nc12
InChIKey: XABHJEQROUAOAK-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.43, ALogP 4.62, HBA 3, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1
InChIKey: CBCSBULXSUNMKF-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 462.46, ALogP 4.63, HBA 4, HBD 3, PSA 110.1, QED 0.39
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: PQUMFZORRCNBES-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: CPBAVONBUJGRKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: LLWHHVKATILVNJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 380.54, ALogP 4.12, HBA 4, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4[nH]c(=O)n(-c5ccccc5Cl)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UFYWONKSWCXKNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 675.16, ALogP 5.88, HBA 9, HBD 2, PSA 113.95, QED 0.17
Compound (SMILES): 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: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Inhibition of recombinant GluN1/GluN2C receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.66
Compound (SMILES): O=C1NC(c2ccccc2OCc2ccccc2)Nc2ncccc21
InChIKey: LFZMXIWHCDUPBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.38, ALogP 3.51, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C1NC(c2ccc(OCc3ccccc3)cc2)Nc2ncccc21
InChIKey: JIPQXFWUONVUSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.38, ALogP 3.51, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C1NC(c2ccc(Cl)cc2)Nc2ncccc21
InChIKey: JBJHRALZMBCUCU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 259.7, ALogP 2.59, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: LRZORSAMLJHLFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 239.28, ALogP 2.24, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: TUTPUOWVNJCRHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 255.28, ALogP 1.94, HBA 4, HBD 2, PSA 63.25, QED 0.86
Compound (SMILES): Cc1ccccc1C1NC(=O)c2ccccc2N1
InChIKey: HEXRIGFWUUMZHO-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.29, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C1NC(c2ccccc2F)Nc2ccccc21
InChIKey: KRRBJLBTJZWEEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.25, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C1NC(c2ccccc2OCc2ccccc2)Nc2ccccc21
InChIKey: VDPSMZHUXSLURS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 2, PSA 50.36, QED 0.76