lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC
InChIKey: ZANUNWQWTQAZRE-QGZVFWFLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 578.63, ALogP 2.57, HBA 10, HBD 4, PSA 182.25, QED 0.24
Compound (SMILES): O=C(CS)Nc1cc(-c2ccccc2)n[nH]1
InChIKey: RNYVHBNOOYTLKH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 233.3, ALogP 1.95, HBA 3, HBD 3, PSA 57.78, QED 0.71
Compound (SMILES): O=C(CS)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: PXBCCXFDIBDLDW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 251.29, ALogP 2.08, HBA 3, HBD 3, PSA 57.78, QED 0.73
Compound (SMILES): O=C(CS)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: PXVVPBAZRAXZKB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.19, ALogP 2.71, HBA 3, HBD 3, PSA 57.78, QED 0.76
Compound (SMILES): O=C(CS)Nc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIKey: IGUGCSGKQNBGEF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.29, ALogP 2.96, HBA 3, HBD 3, PSA 57.78, QED 0.76
Compound (SMILES): O=C(CS)Nc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIKey: BBOUKZWQQYAVLA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.29, ALogP 1.85, HBA 5, HBD 3, PSA 100.92, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CS)[nH]n2)cc1
InChIKey: MBFGEWVMHVCXLX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 247.32, ALogP 2.25, HBA 3, HBD 3, PSA 57.78, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CS)[nH]n2)cc1
InChIKey: RQLVAEMTQGYHQN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 263.32, ALogP 1.95, HBA 4, HBD 3, PSA 67.01, QED 0.74
Compound (SMILES): O=C(CS)Nc1cc(-c2ccccc2Cl)n[nH]1
InChIKey: LPVJDFOHQVRCRE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 267.74, ALogP 2.6, HBA 3, HBD 3, PSA 57.78, QED 0.75
Compound (SMILES): COc1cc(C(=O)n2ncc3cc(N)ccc32)cc(OC)c1OC
InChIKey: XCJKUBGVTBCWHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 by FP ATP-site binding assay
Measurement: IC50 = 80760 nM (pChEMBL 4.090000152587891)
Descriptors: MW 327.34, ALogP 2.33, HBA 7, HBD 1, PSA 88.6, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C2OC1CC2CCC(C1)N2
InChIKey: AKLCPXGQDSPXQD-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 319.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21
InChIKey: CMNDAEBGRVBJOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 428.39, ALogP 4.92, HBA 4, HBD 1, PSA 64.24, QED 0.41
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: PVLHOJXLNBFHDX-XHJPDDKBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 460.74, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: DPRCXLFGHGSXRM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 437.61, ALogP 5.71, HBA 2, HBD 0, PSA 33.02, QED 0.33
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2.[Br-]
InChIKey: VEXJMDRECRGFAV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 4.75, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2.[Br-]
InChIKey: KDPYXAKZNYGSFT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.58, ALogP 5.32, HBA 2, HBD 0, PSA 33.02, QED 0.36
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3cccc(Br)c32)cc1O
InChIKey: CSOPPVQBDUVTEY-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.23, ALogP 2.56, HBA 5, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: ZBCOAAYKXZXTLE-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.23, ALogP 2.56, HBA 5, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: QLYIMJWTTWQOSZ-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.23, ALogP 2.41, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): COc1ccc2c(c1)/C(=C/NCc1ccc(OC)c(O)c1)C(=O)NC2=O
InChIKey: BTFWCZZUBLMCLR-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.36, ALogP 1.81, HBA 6, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(-n4cccc4)cc32)cc1O
InChIKey: AXAGUGNJIAGPOV-AQTBWJFISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.41, ALogP 2.59, HBA 6, HBD 3, PSA 92.59, QED 0.46
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: JOORKYOCCQYLAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 4.78, HBA 3, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc3ccccc23)CCN1C(=O)C1CCCCC1
InChIKey: RRMJGXWUBNPGIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.54, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC1CN(C(=O)C2CCCCC2)CCN1S(=O)(=O)c1cccc2ccccc12
InChIKey: HHPMEXAKTRNDQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.54, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1C(F)(F)F
InChIKey: VUPNCHYSPJAHKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.51, ALogP 4.18, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Nc1nnc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)o1
InChIKey: DFQNYAPLAHINDO-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.52, ALogP 3.99, HBA 7, HBD 1, PSA 122.63, QED 0.45
Compound (SMILES): O=C1CSC(c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)=N1
InChIKey: DWWGFNZXQOKHQA-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 605.58, ALogP 4.38, HBA 5, HBD 0, PSA 87.12, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1
InChIKey: KHIVVJPXJZJALG-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)c2[nH]1
InChIKey: MNTQCNXYWXTJOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.4, ALogP 3.86, HBA 5, HBD 3, PSA 116.94, QED 0.43
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2[nH]1
InChIKey: IZHKBZSQNNCNJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.39, ALogP 2.98, HBA 5, HBD 3, PSA 116.94, QED 0.48
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4cccs4)cc3)c2[nH]1
InChIKey: MVOOXCFBNPHIMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.43, ALogP 2.91, HBA 6, HBD 3, PSA 116.94, QED 0.49
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4F)cc3)c2[nH]1
InChIKey: ZQMBJUDBKRWPSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 400.39, ALogP 2.98, HBA 5, HBD 3, PSA 116.94, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1
InChIKey: JPWJMZNJZWAWDA-UEMRSFKDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 683.89, ALogP 4.25, HBA 7, HBD 4, PSA 132.89, QED 0.24
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O
InChIKey: AKGSTTAKYFDPMP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.3, ALogP -0.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: HXVBMQXTZCPQKT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455.32, ALogP 2.74, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: VIDUBXGYLLMUAS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 402.5, ALogP 2.15, HBA 5, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: FTSDXUXHHBRVGQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.51, ALogP 3.21, HBA 5, HBD 0, PSA 105.27, QED 0.54
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NNC(=O)c2nccs2)cc(OC)c1OC
InChIKey: SWPKEZXSKUURJJ-LLVKDONJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 466.47, ALogP 0.59, HBA 9, HBD 4, PSA 165.18, QED 0.37
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NNC(=O)c2cccnc2)cc(OC)c1OC
InChIKey: CCPBOVXKCCEIBZ-CQSZACIVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 460.44, ALogP 0.53, HBA 8, HBD 4, PSA 165.18, QED 0.37
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2)cc(OC)c1OC
InChIKey: AASDOETWBYSNMM-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 434.42, ALogP 2.45, HBA 6, HBD 3, PSA 123.19, QED 0.52
Compound (SMILES): O=C(CS)Nc1cc(-c2cccc(Cl)c2)n[nH]1
InChIKey: WOYKLAIEOXAHDK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 267.74, ALogP 2.6, HBA 3, HBD 3, PSA 57.78, QED 0.75
Compound (SMILES): O=C(CS)Nc1cc(-c2ccccc2C(F)(F)F)n[nH]1
InChIKey: ZBBUSWWGEUKZPT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.29, ALogP 2.96, HBA 3, HBD 3, PSA 57.78, QED 0.76
Compound (SMILES): O=C(CS)Nc1cc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIKey: QJMRYIHEVLIVKO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.29, ALogP 2.96, HBA 3, HBD 3, PSA 57.78, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OHJQQXNEGKSZDN-YKOGOWNISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Binding affinity to Clostridium botulinum BoNT/A
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 863.12, ALogP -3.59, HBA 13, HBD 14, PSA 354.94, QED 0.01
Compound (SMILES): Cc1ccc2c(c1)C(OC1CC3CCC(C1)N3C)c1ccccc1CC2
InChIKey: ZVJKWNUTNBSFNC-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.5, ALogP 4.82, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1cccc2c1CCc1ccccc1C2OC1CC2CCC(C1)N2C
InChIKey: RKIQFVVDNLFUNH-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 347.5, ALogP 4.82, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: DHRKSLQLVPJWDI-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.5, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): c1ccc(CN2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): N/C(CCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2)=N\O
InChIKey: HNTQDLBTCDZTGV-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 405.54, ALogP 4.02, HBA 4, HBD 2, PSA 71.08, QED 0.34
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: ZGORCAMFPVLITP-ZVHMLHRNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 458.73, ALogP 6.95, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIKey: YCTOKVWDUCMPQH-IHEBSQTDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 472.71, ALogP 6.13, HBA 4, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(-c4ccsc4)cc32)cc1O
InChIKey: DUROZRXTLVHYHX-WQRHYEAKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 406.46, ALogP 3.53, HBA 6, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(-c4ccoc4)cc32)cc1O
InChIKey: VXBMLLKHEDZLSY-WQRHYEAKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.4, ALogP 3.06, HBA 6, HBD 3, PSA 100.8, QED 0.46
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(-c4ccccc4)cc32)cc1O
InChIKey: DLCGBOHXHSAWKY-ZHZULCJRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 25900 nM (pChEMBL 4.586999893188477)
Descriptors: MW 400.43, ALogP 3.47, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): COc1ccc(C(C)N/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: XTMMGYWJDOYDQJ-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.26, ALogP 3.13, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): COc1ccc(CN(C)/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: HXHDANBBZJXJAF-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.26, ALogP 2.91, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CC1(C)CN(S(=O)(=O)c2cccc3ccccc23)CCN1C(=O)C1CCCCC1
InChIKey: WNJDEXBWZNHXJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.57, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cccc3ccccc23)C[C@H](C)N1C(=O)C1CCCCC1
InChIKey: CGDKNZWDQQQYIK-HDICACEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.57, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1c1ccccc1
InChIKey: KWSTWVVXSGUPPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.62, ALogP 4.99, HBA 3, HBD 0, PSA 57.69, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N1C2CCC1CN(S(=O)(=O)c1cccc3ccccc13)C2
InChIKey: REHIEVFQRQVSNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.56, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3nnc[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: KHBYHUBFGVKELV-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): Cc1nnc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)[nH]1
InChIKey: NRDAXBALBNSEID-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.55, ALogP 4.45, HBA 5, HBD 1, PSA 99.26, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GRCPGLCEGKJUFI-ULJHMMPZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCS(=O)(=O)C2)cc1
InChIKey: YLSJOURJYVERHZ-ZSQFBXSQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 566.74, ALogP 2.26, HBA 7, HBD 2, PSA 130.08, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIKey: QIDCJSGPFYWCQP-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.53, ALogP 3.22, HBA 6, HBD 0, PSA 114.5, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: VZUXVMWAIPURDL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.4, ALogP 4.52, HBA 5, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: SVXIMJZTXHKICO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.48, ALogP 2.06, HBA 6, HBD 0, PSA 114.5, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIKey: XIKRWCLJHIQAON-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.5, ALogP 2.06, HBA 7, HBD 0, PSA 123.73, QED 0.49
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: YAULWGVMRBKLGL-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.88, ALogP 2.97, HBA 6, HBD 3, PSA 123.19, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIKey: DINOOIKKECMSCC-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 495.33, ALogP 3.08, HBA 6, HBD 3, PSA 123.19, QED 0.46
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(N)cc2)cc(OC)c1OC
InChIKey: KTTUJUXDBHAOOL-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 431.45, ALogP 1.9, HBA 7, HBD 4, PSA 149.21, QED 0.42
Compound (SMILES): N=C(N)NCCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: JLMVDHLKCGWPLO-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.56, ALogP 3.37, HBA 3, HBD 3, PSA 74.37, QED 0.53
Compound (SMILES): N#CCCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: RJZZBLKVDISJDR-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.8, HBA 3, HBD 0, PSA 36.26, QED 0.77
Compound (SMILES): CN1C2CCC1CC(OC(=O)COC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZLBYCENAJCLADM-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 391.51, ALogP 4.06, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C2OC1CCNCC1
InChIKey: ICSGHZYFNMJUDZ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 293.41, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIKey: OCHFCLLFHZJODH-RLOJCOAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 470.69, ALogP 6.34, HBA 4, HBD 0, PSA 60.44, QED 0.45
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C=C(O)C(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: DHKMDDSMHOBYDQ-OSLPSIGMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 472.71, ALogP 6.61, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]23C)O1
InChIKey: YDGLWSROGMMRPN-KQLLEDISSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 506.72, ALogP 6.15, HBA 4, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): O=C1NC(=O)c2ccc(Br)cc2/C1=C/NCc1ccc(O)c(O)c1
InChIKey: JQGJCHUUGZQKAW-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.2, ALogP 2.26, HBA 5, HBD 4, PSA 98.66, QED 0.37
Compound (SMILES): CCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: LCERHMDUMFVWTG-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 34500 nM (pChEMBL 4.461999893188477)
Descriptors: MW 431.29, ALogP 3.34, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: UPIZQESQERKFHQ-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.29, ALogP 2.58, HBA 6, HBD 3, PSA 96.89, QED 0.34
Compound (SMILES): CCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: BYLVQZNUHSLHFM-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 417.26, ALogP 2.95, HBA 5, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): COc1cc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc(O)c1OC
InChIKey: WQLDJWGOTMSDSG-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.26, ALogP 2.57, HBA 6, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): O=C(C1CCCCC1)N1C2CC1CN(S(=O)(=O)c1cccc3ccccc13)C2
InChIKey: DMYLIFKDVYIQAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 3.39, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: PIYWKJKVVMSCGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.4, ALogP 3.87, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KTJNYELGHYUNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.33, ALogP 3.07, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1
InChIKey: FPFNMMWHYYWULG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.35, ALogP 3.63, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(C)(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1
InChIKey: MMBXLZMYPLTHBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.38, ALogP 3.8, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnc4)c4ccccc43)c(Cl)c2)n1
InChIKey: SRKXXCTZUIJARI-JLPGSUDCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccncc4)c4ccccc43)c(Cl)c2)n1
InChIKey: FSFJHLAAPIPLMF-ULJHMMPZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccc4)c4ccccc43)c(Cl)c2)n1
InChIKey: VXSFROCWTXUWPF-BWAHOGKJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.01, ALogP 6.22, HBA 4, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): CC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: VHJOINJHZFYAGX-AXDPFIOISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 3286.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: IXBZWMGMKOUNDI-GGWJGSKASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 3483.13
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@]3(CCCO3)C2)cc1
InChIKey: DRSIMUUPBWEGRM-KZMPOHPLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 572.77, ALogP 4.17, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCO[C@]3(CCCO3)C2)cc1
InChIKey: PFOWLHPXXWMTDN-WNFCCPNZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 574.74, ALogP 3.36, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: NBSRPTXQPPSWRJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 591.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 503.37, ALogP 3.36, HBA 6, HBD 0, PSA 114.5, QED 0.47
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: LKNKAHRGVFTHNV-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.55, ALogP 2.77, HBA 6, HBD 0, PSA 105.27, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1
InChIKey: YEEKKDMABQLVBJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.57, ALogP 2.78, HBA 7, HBD 0, PSA 114.5, QED 0.48
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: GZBVFIQIGWWVQS-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 519.44, ALogP 4.08, HBA 6, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: VUDJWDOZBXAVEB-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 460.44, ALogP 2.01, HBA 7, HBD 4, PSA 160.49, QED 0.39
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(C(=O)O)c(O)c2)cc(OC)c1OC
InChIKey: ALDGZQPIINGCCY-CQSZACIVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 476.44, ALogP 1.72, HBA 8, HBD 5, PSA 180.72, QED 0.32
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIKey: GXWPPLPNXVAZIT-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.41, ALogP 2.59, HBA 6, HBD 3, PSA 123.19, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2cc(Cl)ccc2Cl)cc(OC)c1OC
InChIKey: DZJHUUQQLCRPFJ-CQSZACIVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 80400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 485.32, ALogP 3.62, HBA 6, HBD 3, PSA 123.19, QED 0.47
Compound (SMILES): CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1
InChIKey: MNIZCABHARMLFF-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.44, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCN1CCC(OC2c3ccccc3CCc3ccccc32)CC1
InChIKey: HHUQTFYJGHALKN-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: KBSJXJIYSRYJSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4 isoform E receptor expressed in rat C6 cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.14, ALogP 2.98, HBA 8, HBD 3, PSA 140.06, QED 0.19
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNCCCc2ccccc2)CC1
InChIKey: AYEILUFTEVTKGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4 isoform E receptor expressed in rat C6 cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.1, ALogP 3.67, HBA 7, HBD 3, PSA 105.92, QED 0.19
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]23C)O1
InChIKey: XLLSOAXOSBVBSQ-UPVQYVLGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 504.71, ALogP 6.35, HBA 4, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C[C@](O)(C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: AXQHMALDHWWBAD-PICNCIQKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.73, ALogP 5.81, HBA 4, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C[C@](O)(C(=O)O)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIKey: JJRWQVHBBISWBL-NJAPZZHESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 504.71, ALogP 4.98, HBA 5, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1
InChIKey: JZYISQFGKJSKAJ-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 229.28, ALogP 1.09, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1
InChIKey: VAROLEHOXMYFIN-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 247.27, ALogP 1.23, HBA 3, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)cc1
InChIKey: PUJUKPUUKDRJKY-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 263.73, ALogP 1.74, HBA 3, HBD 2, PSA 71.77, QED 0.86