lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IRAQSPAOBMLQJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5935.6 nM (pChEMBL 5.230000019073486)
Descriptors: MW 315.35, ALogP 2.89, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MELLLIWJFNLRKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 519.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.8, ALogP 3.4, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(O)cc3)CC2)c1
InChIKey: PNPYBDONKBUKGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1427.7 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.38, ALogP 3.05, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): COc1cc2ncnc(C(C)c3cccc(Cl)c3)c2cc1OC
InChIKey: ROVZHCNAFFDJBQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.8, ALogP 4.45, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC
InChIKey: RORWDTCBTBGWNA-HNNXBMFYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.82, ALogP 4.98, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CXIJBWKOZIQDPV-FQBWVUSXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.6, ALogP -1.62, HBA 14, HBD 2, PSA 229.99, QED 0.13
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)c1ccc(O)cc1O
InChIKey: HEWWCXUECUFQHO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-inhibitor dissociation constant preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 346.29, ALogP 1.68, HBA 8, HBD 2, PSA 119.36, QED 0.46
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)/C=C/c1ccc(O)cc1
InChIKey: KLRRQKYPYGJMPK-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-inhibitor dissociation constant preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 356.33, ALogP 2.38, HBA 7, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: RATNZZWANPYCNN-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-inhibitor dissociation constant preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.78, ALogP 3.32, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)CN1CCN(C)CC1
InChIKey: CAYCZSHRCKUMEV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-inhibitor dissociation constant preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 292.34, ALogP 0.66, HBA 6, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3cc(Br)c(OCc4ccccc4)cc3OCCN3CCOCC3)C2=O)cc1OC
InChIKey: PKYUAOUVVSPFLP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp in human MDA435/LCC6MDR cells assessed as reversal of paclitaxel resistance
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 787.66, ALogP 5.89, HBA 11, HBD 0, PSA 122.3, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: AIFRWGWZEZORFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.56, ALogP 3.71, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): CC(C)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: FSIYMAGFRRSGGY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 69.19 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.51, ALogP 3.83, HBA 5, HBD 3, PSA 100.43, QED 0.3
Compound (SMILES): COc1ccc(Cn2ccc3ccc(NC(=O)CCCCCCC(=O)NO)cc3c2=O)c(OC)c1
InChIKey: GIKBCAFOYUWQMO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 107.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.55, ALogP 3.85, HBA 7, HBD 3, PSA 118.89, QED 0.21
Compound (SMILES): O=C(COc1ccc(C(=O)NO)cc1)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: BNIFJWDIXPWDLC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 275.74 nM (pChEMBL 6.559999942779541)
Descriptors: MW 478.51, ALogP 5.27, HBA 6, HBD 4, PSA 112.58, QED 0.19
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(C(=O)NO)cc4)cc23)cc1
InChIKey: ZCIBQKDQRYCXGB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 263.98 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.47, ALogP 5.02, HBA 5, HBD 4, PSA 86.28, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)cc1
InChIKey: KPLJHTZFLSOICT-MDWZMJQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 176.48 nM (pChEMBL 6.75)
Descriptors: MW 424.5, ALogP 5.42, HBA 5, HBD 4, PSA 86.28, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)c(Cl)c1
InChIKey: HKNBNNBWNDWYRH-YRNVUSSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 474.74 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.95, ALogP 6.07, HBA 5, HBD 4, PSA 86.28, QED 0.15
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)c(Br)c1
InChIKey: KJIFFNKVPQRPLW-YRNVUSSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 632.54 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.4, ALogP 6.18, HBA 5, HBD 4, PSA 86.28, QED 0.14
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: JDIARTVEJLXNKZ-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.3, ALogP 0.09, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1nccnc1N
InChIKey: JQKWWZFDAHSXFS-UWVGGRQHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.29, ALogP -0.64, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1nccnc1N
InChIKey: XYQVPHXGOHGQFR-IUCAKERBSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.18, ALogP 0.12, HBA 7, HBD 4, PSA 172.98, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)c1cnccn1
InChIKey: PBNFVLRTBHZJGT-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 609.17, ALogP 0.23, HBA 6, HBD 3, PSA 146.96, QED 0.4
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1Br
InChIKey: JZEDEIDXZNCULP-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.3, ALogP -0.21, HBA 7, HBD 2, PSA 136.1, QED 0.63
Compound (SMILES): CCn1c(I)nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: DGXZNFJLWJRJCR-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 637.22, ALogP 0.72, HBA 7, HBD 2, PSA 136.1, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2Cl)c1
InChIKey: GEFQQWLDJYHNNX-OLWNVYNHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 771.34, ALogP 3.7, HBA 13, HBD 6, PSA 194.68, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: NRJNVUQEXKTTJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: Ki = 28880 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.17, ALogP 0.84, HBA 5, HBD 1, PSA 89, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1
InChIKey: UQDVUOYWYYMUDX-FLFQWRMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.46, ALogP 5.36, HBA 5, HBD 1, PSA 77.45, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1
InChIKey: QLFZIGDAGVQUNR-FLFQWRMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.45, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C2CCCCC2)cc1
InChIKey: JLROBRIEUQFTSY-FLFQWRMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.56, ALogP 4.74, HBA 5, HBD 1, PSA 77.45, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C2CCCCC2)cc1
InChIKey: XWVSQDVKYUANDF-LNVKXUELSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 1767 nM (pChEMBL 5.75)
Descriptors: MW 458.57, ALogP 4.51, HBA 7, HBD 1, PSA 120.59, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1
InChIKey: DKSBNGHUMSUEKT-DAFNUICNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.46, ALogP 5.91, HBA 5, HBD 1, PSA 77.45, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: ICYQYHUHWIFUDW-LVWGJNHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.58, ALogP 4.47, HBA 6, HBD 1, PSA 101.24, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3F)n2C2CCCCC2)cc1
InChIKey: IETDIJVGOGPMHF-DAFNUICNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 449.55, ALogP 4.88, HBA 5, HBD 1, PSA 77.45, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)cc1
InChIKey: JZBRPTOTCNQKNA-LNVKXUELSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.57, ALogP 4.51, HBA 7, HBD 1, PSA 120.59, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2C2CCCCC2)cc1
InChIKey: AKCVKHJWJCIUQX-OHYPFYFLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 489.67, ALogP 6.27, HBA 5, HBD 1, PSA 77.45, QED 0.36
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: RLIQPYPOGXEKSF-GYHWCHFESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 427.6, ALogP 4.91, HBA 5, HBD 1, PSA 77.45, QED 0.64
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: IKGASMNOEDXJEV-GYHWCHFESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.59, ALogP 4.61, HBA 6, HBD 1, PSA 86.68, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccs3)n2C2CCCCC2)cc1
InChIKey: JWBFUKIJOWKJLJ-VZCXRCSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 419.6, ALogP 4.66, HBA 6, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2C2CCCCC2)cc1
InChIKey: UTJDOVBXBQXJFK-LNVKXUELSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.57, ALogP 4.6, HBA 5, HBD 1, PSA 77.45, QED 0.68
Compound (SMILES): COc1ncc(-c2ccc3nc(NC(=O)NC4CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YVAOMSDQXISTTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 497.51, ALogP 3.02, HBA 8, HBD 3, PSA 139.61, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1
InChIKey: YCMPAJXRYQKAKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 556.62, ALogP 3.2, HBA 9, HBD 3, PSA 142.85, QED 0.26
Compound (SMILES): N#Cc1cc(F)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: NCHHUFRUEZCIEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.25, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: DOTJFXPSPGGSPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 261.29, ALogP 2.51, HBA 5, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: RDPNIWXBEYDORQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 281.71, ALogP 2.85, HBA 5, HBD 0, PSA 67.39, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1
InChIKey: UPDNOLJVPHHECL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 299.7, ALogP 2.99, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(-c2cc(-n3cccn3)ccn2)c1
InChIKey: PELVQDREOGRQCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 260.3, ALogP 3.11, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(-c2ccnc(-n3cccn3)c2)c1
InChIKey: UNXZNHBCTMVLPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.3, ALogP 3.11, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-n3cc(F)cn3)ncn2)c1
InChIKey: XCUHXIOQUHNXIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.7, ALogP 2.99, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1
InChIKey: VHAMFIBHKMACOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 292.73, ALogP 3.73, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccccn3)ncn2)c1
InChIKey: TXGGVBSAKFDBNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1
InChIKey: JHTGACIQUYSELS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.76, ALogP 4.04, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1cc(C#N)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: ZSBXGUSZFWRANX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 301.28, ALogP 3.09, HBA 5, HBD 0, PSA 86.25, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: FQAXDSVNYVVQSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1
InChIKey: VFZONVUYRRKUEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 317.74, ALogP 3.6, HBA 5, HBD 0, PSA 86.25, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(Cl)cn3)ncn2)c1
InChIKey: YEVYAOASVVGEDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 327.17, ALogP 4.38, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: VDNIKGLCZJGBLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.71, ALogP 4.01, HBA 4, HBD 0, PSA 62.46, QED 0.71
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3cccnn3)ncn2)c1
InChIKey: FZPHDXXFWLWILN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.72, ALogP 3.13, HBA 5, HBD 0, PSA 75.35, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccncn3)ncn2)c1
InChIKey: AMKOCUCZZIHADS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 259.27, ALogP 2.47, HBA 5, HBD 0, PSA 75.35, QED 0.71
Compound (SMILES): CN1CCC[C@H]1COc1cccc(O)c1
InChIKey: GMXMIEACANMTOP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1cccc(OC[C@@H]2CCCN2)c1
InChIKey: LHVWERCMMWQFDK-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 193.25, ALogP 1.52, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CN1CC[C@H]1COc1cccc(O)c1
InChIKey: WPIOOGNLSRYEIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 193.25, ALogP 1.48, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1cccc(OC[C@@H]2CCN2)c1
InChIKey: XUFHNWWGOZPOSG-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 179.22, ALogP 1.13, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cncc(O)c1
InChIKey: VRDFPEYWEQFXGS-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 208.26, ALogP 1.26, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): Oc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: XKTDZPFHTDLVPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 194.23, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1OC[C@@H]1CCCN1C
InChIKey: HUISIAJPYRRIIK-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccccc1OC[C@@H]1CCCN1
InChIKey: RKGKCHBDKRVJAV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 207.27, ALogP 1.83, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[C@@H](Oc1ccccc1)[C@@H]1CCCN1C
InChIKey: UOPNAMLYCDNDDL-YPMHNXCESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(Oc1ccccc1)C1CCCN1C
InChIKey: UOPNAMLYCDNDDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccc(O)cc1OC[C@@H]1CCCN1C
InChIKey: LUMHKBSLNLNGBS-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 237.3, ALogP 1.87, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1ccc(O)cc1OC[C@@H]1CCCN1
InChIKey: LBQDCGVBPORCCF-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 223.27, ALogP 1.53, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
InChIKey: YLGJLNIJMRIYHN-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
InChIKey: YLGJLNIJMRIYHN-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1ncccc1OC[C@@H]1CCCN1C
InChIKey: DSISHIILOUXUEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 222.29, ALogP 1.56, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COc1ncccc1OC[C@@H]1CCCN1
InChIKey: NINLMIQMKICSOD-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 208.26, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.81
Compound (SMILES): COc1ccncc1OC[C@@H]1CCCN1C
InChIKey: IDCKFOFDGKCPQY-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 222.29, ALogP 1.56, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COc1ccncc1OC[C@@H]1CCCN1
InChIKey: LNSWECRSSXELIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 208.26, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): C[C@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCCO2
InChIKey: UJKWLAZYSLJTKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 207.27, ALogP 1.61, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCCO2
InChIKey: UJKWLAZYSLJTKA-VIFPVBQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 207.27, ALogP 1.61, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCCO2
InChIKey: UJKWLAZYSLJTKA-SECBINFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 207.27, ALogP 1.61, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CNC(C)C(=O)c1ccc2c(c1)OCCO2
InChIKey: MRFMNGZRIIBJTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 221.26, ALogP 1.25, HBA 4, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CNC(C)C(=O)c1ccc2c(c1)OCO2
InChIKey: VKEQBMCRQDSRET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 207.23, ALogP 1.21, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1ccc(OC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: VTTOUOKMZWJFAL-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 296.28, ALogP 2.74, HBA 5, HBD 1, PSA 72.83, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1
InChIKey: QGEBKIOJSNPDFE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human HEK293 cells assessed as phosphorylation at Ser935
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.5, ALogP 3.66, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc[nH]n1
InChIKey: VTCSLYLNYRCXQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 256.09, ALogP 2.97, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc[nH]n1
InChIKey: PDLYRDKUJZKLJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 239.64, ALogP 2.45, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc[nH]n1
InChIKey: OZPJJYMMIZHBRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 255.2, ALogP 2.68, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1C(F)(F)F)c1cc[nH]n1
InChIKey: UYBZDGDSXUURMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 273.19, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(Nc1ccccn1)c1cc[nH]n1
InChIKey: LWQREALHEBNTEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc[nH]n1
InChIKey: ALTKPBXHCBSGOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 206.18, ALogP 1.2, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc[nH]n1
InChIKey: QWWPIZPVYYWHSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 222.63, ALogP 1.71, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=C(Nc1ncc(Cl)s1)c1cc[nH]n1
InChIKey: UPADZLUUCMMKJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.66, ALogP 1.77, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1cc[nH]n1
InChIKey: FFZYJTYTFYJGFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc[nH]n1
InChIKey: FRGGNYZSGBQZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1cc[nH]n1
InChIKey: KBYMQJXKPATWBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1cc2ccccc2cn1)c1cc[nH]n1
InChIKey: KMQHOFKUVPQPQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2Cl)n[nH]c1[Si](C)(C)C
InChIKey: SBRLGHCMEIRKKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 325.85