lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCc2ccc(O)c(O)c2)cc(OC)c1
InChIKey: PBRZRNRAYCSTKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin) using DL-glyceraldehyde as substrate
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 274.32, ALogP 2.9, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: IYIYMCASGKQOCZ-DJRRULDNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.51, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)O
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 182.18, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C(=O)O)c1
InChIKey: IWPZKOJSYQZABD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.18, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COC(=O)c1ccc(O)cc1O
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): COC(=O)c1ccc(O)c(O)c1
InChIKey: CUFLZUDASVUNOE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotometry
Measurement: IC50 = 29640 nM (pChEMBL 4.53000020980835)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)cc(O)c1
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DJSISFGPUUYILV-ZFORQUDYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(O)cc1O
InChIKey: BRDIPNLKURUXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(O)c(O)c1
InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(O)cc(O)c1
InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): COc1cc(CC(=O)O)ccc1O
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 182.18, ALogP 1.03, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SHPPXMGVUDNKLV-KMFFXDMSSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.15
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: WKUHPOMCLBLCOV-MIUGBVLSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence assay
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.41, ALogP 0.06, HBA 11, HBD 6, PSA 179.28, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RIXNFYQZWDGQAE-DFHVBEEKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)ccc1O
InChIKey: VKOSQMWSWLZQPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1
InChIKey: IMIXFUXOSFSXPC-IYIVSNSKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.5, ALogP 4.43, HBA 11, HBD 7, PSA 194.21, QED 0.18
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O
InChIKey: KIGVXRGRNLQNNI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.29, ALogP 2.3, HBA 8, HBD 4, PSA 129.59, QED 0.53
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BTXWOKJOAGWCSN-JBYJGCOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.74, ALogP 7.32, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): COc1cccc2c1-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: SKQCMMAAFNFEPY-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1c(O)c2c3c(c1OC)CCN(C)[C@@H]3Cc1ccccc1-2
InChIKey: BIIHCZLUQVXIQY-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 311.38, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1ccc2c(c1)c(C)c1c3c(cc4c(c32)OCO4)CCN1C
InChIKey: GKBYFOJYLKBHQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 321.38, ALogP 4.03, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): Cc1c2c3c(cc4c(c3c3ccc(O)cc13)OCO4)CCN2C
InChIKey: UZPCLKSZNZUVQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 307.35, ALogP 3.73, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: FNHRMNVLZGCBIE-GFCCVEGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): COc1cc2c3c(c(-c4c5c6c(cc7c(c6c6ccccc46)OCO7)CCN5)c4ccccc4c3c1OC)NCC2
InChIKey: RUQINKCOJMAFCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.62, ALogP 7.65, HBA 6, HBD 2, PSA 60.98, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(O)ccc(CCN(C)C)c1C=C2
InChIKey: DBGGUODEECPLSS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 341.41, ALogP 3.79, HBA 5, HBD 1, PSA 51.16, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(OC)ccc(CCN(C)C)c1C=C2
InChIKey: ZIEYKOGDJZHQIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.43, ALogP 4.09, HBA 5, HBD 0, PSA 40.16, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ITGZZZYNPULRNZ-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(ccc(O)c3O2)CCN1C
InChIKey: NEQWPVBUZDJIHK-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: IQKPVZJOBCBRGC-RYUDHWBXSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.43, ALogP 0.36, HBA 4, HBD 6, PSA 128.3, QED 0.17
Compound (SMILES): COc1ccc2c(c1O)Oc1c(OC)ccc3c1[C@H](C2)N(C)CC3
InChIKey: IJSPIEAJJJWASA-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1ccc2c(c1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ZBTOEEFERPMYTH-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: VRFVDWALYCNYTM-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(=O)c1nccc3ccc(OC)c(c13)O2
InChIKey: AGKDNGLOUYCNMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.6, HBA 6, HBD 0, PSA 66.88, QED 0.57
Compound (SMILES): COc1ccc2c(c1OC)Oc1c(O)ccc3ccnc(c13)C2
InChIKey: KXPWCIFCBKXPIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 3.65, HBA 5, HBD 1, PSA 60.81, QED 0.61
Compound (SMILES): COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.34, ALogP 2.54, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): COc1cc(C[C@H]2c3c(ccc(OC)c3O)CCN2C)ccc1O
InChIKey: HQWZPWYHADPXQD-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 329.4, ALogP 2.89, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)NCC2
InChIKey: NKBBUUNAVOMVER-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2
InChIKey: UHYCXSGUNAWVBW-SAIUNTKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 638.81, ALogP 7.07, HBA 8, HBD 0, PSA 61.86, QED 0.17
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: MNNXIEANPHEHSB-WDYNHAJCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 608.74, ALogP 6.44, HBA 8, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-IHLOFXLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2
InChIKey: UHYCXSGUNAWVBW-CZNDPXEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 638.81, ALogP 7.07, HBA 8, HBD 0, PSA 61.86, QED 0.17
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](C(=O)c1ccc(OC)c(c1)-c1cc(ccc1OC)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: TUBUFGSPDJQCJZ-ZADIWHOSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 650.77, ALogP 6.69, HBA 9, HBD 0, PSA 78.93, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4NCCc5cc(OC)c(OC)cc54)cc3)c1)N(C)CC2
InChIKey: IUALMDJBFWMRDF-ROJLCIKYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 624.78, ALogP 6.72, HBA 8, HBD 1, PSA 70.65, QED 0.2
Compound (SMILES): COc1ccc(C[C@H]2c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1-c1cc(C=O)ccc1O
InChIKey: IPZZJEUUDCPILE-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.68, ALogP 6.19, HBA 8, HBD 1, PSA 97.77, QED 0.23
Compound (SMILES): COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@H](Cc1ccc(OC)c(-c4cc(C=O)ccc4O)c1)N(C)CC3)C(=O)N(C)CC2
InChIKey: ZOBAYWQPWZMJPP-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.72, ALogP 5.8, HBA 9, HBD 2, PSA 118, QED 0.22
Compound (SMILES): COC(=O)[C@]1(C)[C@@H]2CC[C@@]3(C)CC4=CC(=O)[C@@H]5[C@](C)(CC[C@@H](O)[C@]5(C)CO)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIKey: WWVFRAVFOHSRSP-CKYRRACTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.72, ALogP 4.44, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): COC[C@@H]1Cc2cc(OC)c3c(c2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC)OCO3
InChIKey: LBJCUHLNHSKZBW-XGHQBKJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.5, ALogP 3.65, HBA 7, HBD 0, PSA 64.61, QED 0.63
Compound (SMILES): COC[C@@H]1Cc2cc3c(c(OC)c2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC)OCO3
InChIKey: LHQDZANQXMRHIV-XGHQBKJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 430.5, ALogP 3.65, HBA 7, HBD 0, PSA 64.61, QED 0.63
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-DRRPMNBXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-NPP as substrate incubated for 30 mins by absorbance based microplate reader
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-PIGMOXAFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-NPP as substrate incubated for 30 mins by absorbance based microplate reader
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CC(C)(O)C(O)Cc1cc(O)ccc1O
InChIKey: VYXPSMUFCGRWJC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of rat brain microsomes nSMase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 212.25, ALogP 0.77, HBA 4, HBD 4, PSA 80.92, QED 0.56
Compound (SMILES): CCCCC/C=C/C=C/C=O
InChIKey: JZQKTMZYLHNFPL-BLHCBFLLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.24, ALogP 2.88, HBA 1, HBD 0, PSA 17.07, QED 0.25
Compound (SMILES): O=C1C(NC2Cc3cc(Br)c(O)cc3S2)=CC2=NCCc3c[nH]c1c32
InChIKey: ZEIRCDSUNJVVPP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown origin) measured after overnight incubation by fluorescence analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.3, ALogP 3.17, HBA 5, HBD 3, PSA 77.48, QED 0.7
Compound (SMILES): COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIKey: AVJAOOKIOFJJOC-VXOITNNESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu form PKCalpha
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 808.96, ALogP 3.87, HBA 15, HBD 4, PSA 213.81, QED 0.14
Compound (SMILES): COC(=O)/C=C1\C=C2O[C@@H](C1)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]3C/C(=C/C(=O)OC)C[C@H](/C=C/C2(C)C)O3)O1
InChIKey: QMDQQCXRPALIRV-WFWQRCFSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu form PKCalpha
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 790.94, ALogP 4.68, HBA 14, HBD 3, PSA 193.58, QED 0.15
Compound (SMILES): Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
InChIKey: QJYXXTULLNTAEX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of topoisomerase 1 extracted from mouse EAC cells assessed as inhibition of Escherichia coli pBR322 relaxation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.43, ALogP 3.89, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): C/C=C(\C)c1cc(O)c(C)c(OC(=O)c2c(/C(C)=C/C)cc(O)c(C)c2O)c1
InChIKey: MQRHCNRZGMQERA-INOXDZRUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: inhibition of Mycobacterium tuberculosis InhA after 20 mins by fluorometric assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.46, ALogP 5.49, HBA 5, HBD 3, PSA 86.99, QED 0.48
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21O
InChIKey: ZHPYEBFYLDGZKF-LEWJYISDSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.4, ALogP 3.62, HBA 5, HBD 2, PSA 68.15, QED 0.82
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21
InChIKey: LDKAMVCGTURXMH-CPJSRVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 2, PSA 58.92, QED 0.65
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1
InChIKey: LWTDZKXXJRRKDG-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 33550 nM (pChEMBL 4.46999979019165)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: OFWYIUYVHYPQNX-JXFKEZNVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](OC(=O)CC(C)(C)O)C[C@@H]12
InChIKey: JQVNVUPVYVJHBR-XTJGNGTESA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 364.44, ALogP 2.44, HBA 6, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](OC(=O)C(C)C(C)O)C[C@@H]12
InChIKey: MPNJUHHXWPDZRT-DFQPLNLMSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 14354.89 nM (pChEMBL 4.840000152587891)
Descriptors: MW 364.44, ALogP 2.3, HBA 6, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc2c1OC(C)(C)C=C2
InChIKey: BWSXMPVDLMJKKY-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 390.48, ALogP 5.79, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O
InChIKey: PEKZTKWPHQWTIM-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): C=C(C)[C@H]1CC=C(C)C(=O)C1
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(C)CC2
InChIKey: BDIZBBGNYDRCCA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.26, ALogP 1.33, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1
InChIKey: WUOACPNHFRMFPN-UHFFFAOYSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 154.25, ALogP 2.5, HBA 1, HBD 1, PSA 20.23, QED 0.58
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: HRLFUIXSXUASEX-RZTYQLBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.5, ALogP 3.81, HBA 8, HBD 0, PSA 73.84, QED 0.61
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](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DDQGCGHRLRYDLV-XQFVVKCYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 883.15, ALogP -0.89, HBA 12, HBD 13, PSA 320.05, QED 0.02
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](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DDQGCGHRLRYDLV-OHWWGAPASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 883.15, ALogP -0.89, HBA 12, HBD 13, PSA 320.05, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IXCXCHUIKFCLKK-RDGLCLRFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 911.21, ALogP -0.25, HBA 12, HBD 13, PSA 320.05, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FCHCATYBVZQKKP-JKXICQLPSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 853.13, ALogP -0.25, HBA 11, HBD 12, PSA 299.82, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VVJMVWMCRKUXEJ-GRSBESPASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 826.06, ALogP -1, HBA 11, HBD 12, PSA 294.03, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)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](S)Cc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: AQBRZZVQPZYVPZ-QCEJDRAQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 823.03, ALogP -1.62, HBA 11, HBD 13, PSA 320.05, QED 0.02
Compound (SMILES): COc1c(O)c2c3c(c1OC)CCN[C@@H]3Cc1ccccc1-2
InChIKey: XLXSXOHBVGWKMT-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 297.35, ALogP 2.82, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: SYWAOYCXRQDRLP-ULERWODGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 46890 nM (pChEMBL 4.329999923706055)
Descriptors: MW 484.73, ALogP 5.51, HBA 4, HBD 1, PSA 58.64, QED 0.32
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C([C@H](C)NC)=CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O
InChIKey: RDGDPUWHVFLIIR-MIFLDMCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.73, ALogP 4.71, HBA 6, HBD 2, PSA 93.73, QED 0.29
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)O
InChIKey: KBTOOHDAHNWJDH-LTKCOYKYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 294.46, ALogP 5, HBA 2, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CCSCCCC(=O)O
InChIKey: JUGSAWFPXQSLMJ-LTKCOYKYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.51, ALogP 5.78, HBA 2, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC/C=C/CSCCCC(=O)O
InChIKey: PFXIXAVMUKVROB-TWMAVKMASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 322.51, ALogP 5.78, HBA 2, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/COCC(=O)O
InChIKey: HYRVVXJWCJCBMU-IIFHDYRKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.46, ALogP 5.23, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC(C)=CCC12Oc3cc(O)c(C4=CC5(C)CC(C4)c4ccc(O)cc4O5)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12
InChIKey: GJKQLIDFFREHGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 570.59, ALogP 5.53, HBA 9, HBD 5, PSA 145.91, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc2cc(-c3cc(O)cc(O)c3CC=C(C)C)oc12
InChIKey: WCJPAQJEARHLGS-KEBDBYFISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.59, ALogP 7.96, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): CC(C)=CC[C@@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-HCAFVXMDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIKey: DGDWCRWJRNMRKX-DILZHRMZSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of hog pancreas alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent-based UV-Vis spectrophotometric analysis
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 432.38, ALogP -2.78, HBA 11, HBD 6, PSA 192.44, QED 0.19
Compound (SMILES): O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: ZJDOESGVOWAULF-OGJQONSISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 62160 nM (pChEMBL 4.210000038146973)
Descriptors: MW 374.34, ALogP -2.32, HBA 9, HBD 6, PSA 166.14, QED 0.29
Compound (SMILES): C=C1NC(=O)C(C)C(CCC(C)C(=O)/C=C/C(C)=C/CC(C)CCCCCCC)OC(=O)[C@H](CC(OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O
InChIKey: XLDIAUNLPWGNHO-NUPNHORYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Bos taurus
UniProt: A0JN73
Assay: Inhibition calf thymus gland topoisomerase 1 assessed as conversion of supercoiled pBR322 DNA to relaxed form
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 754.94, ALogP 3.35, HBA 10, HBD 5, PSA 237.36, QED 0.04
Compound (SMILES): CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
InChIKey: IGWDEVSBEKYORK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by spectrophotometry
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 270.28, ALogP 3.88, HBA 4, HBD 0, PSA 52.58, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: JJGZGELTZPACID-OTLJHNKQSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1328.78
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: FRRCHJPQSWYJSH-OZICGBTHSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1328.78
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)CC3(O)C(=O)Nc4cc(ccc43)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: NGSUYOQYYVLKJJ-NAZRFLCCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1360.78
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)O
InChIKey: IZNZNMGKJIKUFQ-CKHLPAABSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1179.63
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](N)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)O
InChIKey: ITEJDHVEYLBYQP-DDFLMXQMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 962.63, ALogP 6.58, HBA 10, HBD 9, PSA 256.64, QED 0.09
Compound (SMILES): CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(c[nH]c24)C[C@@H](N)C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)N[C@@H](C(=O)O)c2cc(Cl)c(O)c(Cl)c2)cc1)C(=O)O
InChIKey: FQCSKJQDFDVPQU-DDFLMXQMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 980.64, ALogP 6.41, HBA 11, HBD 11, PSA 285.66, QED 0.07
Compound (SMILES): CN(C(=O)[C@H](N)c1cc(Cl)c(O)c(Cl)c1)[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(c[nH]c24)C[C@@H](N)C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)O)cc1)C(=O)O
InChIKey: OBVRWLQPAGXNFZ-DDFLMXQMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 980.64, ALogP 6.49, HBA 11, HBD 10, PSA 290.86, QED 0.07
Compound (SMILES): CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(c[nH]c24)C[C@@H](N)C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)O)cc1)C(=O)O
InChIKey: SFNOGWYBCZUCDI-RGTFROLJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 762.6, ALogP 4.54, HBA 9, HBD 9, PSA 236.33, QED 0.11
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)CC3C(=O)Nc4cc(ccc43)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: ZFUGTFLRENMBAG-HYTWXIRXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1344.78
Compound (SMILES): CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: HXCGUCZXPFBNRD-DNLMCPORSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.4, ALogP -0.31, HBA 9, HBD 4, PSA 138.82, QED 0.5
Compound (SMILES): CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O
InChIKey: HCVVJUMQCNQCCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 262.26, ALogP 1.38, HBA 5, HBD 2, PSA 87.74, QED 0.82
Compound (SMILES): COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
InChIKey: HGXBRUKMWQGOIE-FEBSWUBLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
Compound (SMILES): CC(C)=CCC[C@@H](C)c1ccc(C)c(O)c1
InChIKey: FKWGCEDRLNNZOZ-GFCCVEGCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Wild type Escherichia coli FabI
Measurement: IC50 = 17130 nM (pChEMBL 4.769999980926514)
Descriptors: MW 218.34, ALogP 4.55, HBA 1, HBD 1, PSA 20.23, QED 0.73