lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1
InChIKey: NMYJHEVKOMVYHA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): CC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: MDMBPFYECCKNBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1
InChIKey: XEFVDOQLJDPHEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 475.62, ALogP 4.48, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(C#N)c3)C2)cc1
InChIKey: AMWYWNMCYBNFMO-RXBHZZDJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 555.64, ALogP 3.56, HBA 7, HBD 4, PSA 143.79, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(Cl)c3)C2)cc1
InChIKey: NWDSKQPCBSNNRO-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.07, ALogP 4.35, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: WLYRERZDPMFDFL-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.62, ALogP 4.71, HBA 6, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3)C2)cc1
InChIKey: HJYMHTFRYBMHRW-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.63, ALogP 3.69, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: GVWNNKNAVOPJNV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: QPSIQVQZGHKFDD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.34, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): Oc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LDMSFYNGFVTKRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 338.31, ALogP 4.07, HBA 6, HBD 2, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(OC)c1
InChIKey: GQUIEPYFROOKLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.37, ALogP 3.36, HBA 7, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1
InChIKey: HWMRDBKBMQHAFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 447.56, ALogP 3.75, HBA 6, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC)C2)cc1
InChIKey: AMISGKITNKHXTK-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.55, ALogP 2.51, HBA 6, HBD 4, PSA 120, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC3CC3)C2)cc1
InChIKey: DPTWSDMDTMQUMF-GITCGBDTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.59, ALogP 2.9, HBA 6, HBD 4, PSA 120, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: ZETHWWBQKDKSDJ-NASUQTAISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.6, ALogP 3.01, HBA 7, HBD 5, PSA 140.23, QED 0.27
Compound (SMILES): Cc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: NYGKSLDYPFTJBU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(C)s3)n2)c1
InChIKey: LZQTVVQZQUWSAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(CO)cs3)n2)c1
InChIKey: UPRPVDAEXQKBSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1cccs1
InChIKey: MCAARVUCNCRTPF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 319.43, ALogP 2.24, HBA 4, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: PUDXEVBPMISDEU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing Gsalphas by steady-state GTPase activity assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 299.38, ALogP 1.62, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1
InChIKey: BHUJWKLXOJFZOZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to C-terminal His-tagged human HDAC2 (2 to 488 residues) in transfected in baculovirus infected Sf9 cells assessed as dissociation constant
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.54, ALogP 3.36, HBA 6, HBD 3, PSA 100.35, QED 0.43
Compound (SMILES): COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: OCHSTFBIKFCACY-VAWYXSNFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.36, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): CC1C2C=CC1C(c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)C2C(=O)O
InChIKey: BSAMRWOMXJWVCE-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): COC(=O)CCNS(=O)(=O)Oc1ccccc1O
InChIKey: GYKYERZJFHKSIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 275.28, ALogP 0.17, HBA 6, HBD 2, PSA 101.93, QED 0.72
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-XYEHWOGUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QMEABTMHWZQTND-AKJWSFQKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.22, HBA 4, HBD 2, PSA 62.58, QED 0.57
Compound (SMILES): CC[C@@]12C[C@@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-BRKWEVRTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled ICI 118551 from human adrenergic beta2 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: BNDHVTSLDFBAQM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4107 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.46, ALogP 3.77, HBA 7, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): CCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BXLYSGAPEKJSCL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation of GST-tagged RARbeta LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 307.37, ALogP 3.23, HBA 5, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: FFRHSGSLZDXURB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.43, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: YTKAYWYQPDHXNV-NSISKUIASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LMAFSLWCXOQARP-ATZDWAIDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.4, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(N)Cc1ccc2ccccc2c1
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells by [3H]-inositol phosphate accumulation assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): COC(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: LUFZRUXWJBVEPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 55700 nM (pChEMBL 4.25)
Descriptors: MW 268.29, ALogP -0.48, HBA 6, HBD 2, PSA 110.8, QED 0.67
Compound (SMILES): CCCC(CCC)CN(C(=O)OC(C)(C)C)S(=O)(=O)NCCC(=O)OC
InChIKey: XITALKIEGXWISA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.53, ALogP 2.84, HBA 6, HBD 1, PSA 102.01, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: QPVXGDQEVHBJSA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.51, ALogP 4.88, HBA 5, HBD 1, PSA 81.01, QED 0.51
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: KUUCRERQLRLCSS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by membrane binding assay in presence of [35S]GTPgammaS
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 476.55, ALogP 5.29, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: XLMJBTKWBBMJFH-XXYXIWIZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu-y-[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 uM NS4A cofactor and inhibitor at 30 C. for 10 min.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 688.8, ALogP 4.48, HBA 9, HBD 2, PSA 153.23, QED 0.34
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: NWXBVPNHAHFNDG-ARFSIUBOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu-y-[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 uM NS4A cofactor and inhibitor at 30 C. for 10 min.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 674.78, ALogP 4.09, HBA 9, HBD 2, PSA 153.23, QED 0.35
Compound (SMILES): c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XRPYIWLXAMYVGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Brc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: MKDOHOGBFJXSRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 254.13, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC(C2)N3)cc1
InChIKey: PXAFGZLHQCJYKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)nn1
InChIKey: GGFYYCGAEIOYTF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1C2CC1CN(c1ccc(Cl)nc1)C2
InChIKey: ADHHRRUNCOLIPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: NSICSOQWNRELKK-ZRLZNKEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 771.36, ALogP 5.29, HBA 10, HBD 3, PSA 168.92, QED 0.26
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: IHXGLDBKRROHDN-NBDVMRGUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 785.39, ALogP 5.68, HBA 10, HBD 3, PSA 168.92, QED 0.24
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CC1C2C=CC1C(c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)C2C(=O)O
InChIKey: BSAMRWOMXJWVCE-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): N#Cc1ccc(B(O)O)cc1
InChIKey: CEBAHYWORUOILU-UHFFFAOYSA-N
Target: LuxP/Q (PROTEIN COMPLEX), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity against LuxPQ quorum sensing system in Vibrio harveyi MM32 assessed as inhibition of luminescence intensity incubated for 3 to 4 hrs by luminescence microplate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 146.94
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DKSXMHRSKSOZAT-MPPVSAIVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 in human MDA-MB-231 cell lysate assessed as recovery of dATP/cytochrome c-induced caspase 3/7 activation
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.64, ALogP 3.27, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: YKDUDNBQXZHFLC-MMXROVNTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 in human MDA-MB-231 cell lysate assessed as recovery of dATP/cytochrome c-induced caspase 3/7 activation
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.61, ALogP 2.56, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
InChIKey: YKDUDNBQXZHFLC-JRCPAZTJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 in human MDA-MB-231 cell lysate assessed as recovery of dATP/cytochrome c-induced caspase 3/7 activation
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 474.61, ALogP 2.56, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: PLWQDUUWXYBUQS-MHWRWJLKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.37, ALogP 2.72, HBA 4, HBD 3, PSA 65.88, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: JOHHONWRDYKZMW-PSRPIYIESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescently tagged SMF5 from human cloned XIAP BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 524.67, ALogP 3.66, HBA 4, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: FXMPPQGQNSTUGE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.28, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: USEMRPYUFJNFQN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Positive modulation of SK2 (unknown origin)
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.4, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPQZTTQVRYEKCR-WCTZXXKLSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P03958
Assay: Compound was tested for the inhibitory constant for adenosine deaminase (ADA)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 228.2, ALogP -2.15, HBA 7, HBD 3, PSA 104.81, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: SXKNMJHRHWIFCI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 322.7, ALogP 3.21, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc2c(-c3ccccc3)n(Cc3ccccc3)nc12
InChIKey: LGRUCHCYEMOENE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.36, ALogP 5.77, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1
InChIKey: XSNDTQOGMFODQY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 398.4, ALogP 6.53, HBA 2, HBD 0, PSA 17.82, QED 0.36