lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O
InChIKey: KDCNGAZTEPFIKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 251.28, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C1NCCCC1N1C(=O)c2ccccc2C1=O
InChIKey: ZLYHJKFZUWNUEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.25, ALogP 0.56, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccccc3)cc2)S1
InChIKey: SWCLXBYKQXAJGN-JIZJIGLTSA-N
Target: Cytosolic phospholipase A2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP65
Assay: Concentration required to inhibit human Cytosolic phospholipase A2
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 721.84, ALogP 7.14, HBA 7, HBD 2, PSA 121.88, QED 0.11
Compound (SMILES): O=C1/C(=C\c2ccncc2)C(c2ccccc2)c2ccccc21
InChIKey: ALLOQIRZHVQYIA-RGEXLXHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human aromatase cytochrome P450 19A1 activity
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 297.36, ALogP 4.49, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1
InChIKey: MFUPLJQNEXUUDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.34, ALogP 2.69, HBA 6, HBD 2, PSA 100.9, QED 0.5
Compound (SMILES): CCCS(=O)(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: IHWDRRSOESYZGS-AJSBUHFISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.56, ALogP 3.09, HBA 7, HBD 1, PSA 102.37, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIKey: CLRSCKINFSDJJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 707.51, ALogP 5.9, HBA 7, HBD 4, PSA 172.07, QED 0.07
Compound (SMILES): C[C@@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O
InChIKey: SSFKURSGJRBEPO-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.26, ALogP 0.39, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): C[C@@]1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O
InChIKey: VZTDWPXKIYLLAT-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 287.27, ALogP 0.06, HBA 5, HBD 2, PSA 109.57, QED 0.56
Compound (SMILES): C[C@@]1(N2C(=O)c3ccc(N)cc3C2=O)CCC(=O)NC1=O
InChIKey: RZLLVQVNEFVJBK-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 287.27, ALogP 0.06, HBA 5, HBD 2, PSA 109.57, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1
InChIKey: OBIPTWMZQPZWHN-NFFGKUDUSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 838.98, ALogP 8.76, HBA 7, HBD 2, PSA 115.89, QED 0.08
Compound (SMILES): CCCCCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: JKKZRMVMFBQIAF-NKKJXINNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.53, ALogP 4.85, HBA 5, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
InChIKey: BTAGTGWPDROBMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 685.45, ALogP 6.39, HBA 5, HBD 4, PSA 145.77, QED 0.1
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: SLWJGFJPTJPJCI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 728.37, ALogP 6.88, HBA 5, HBD 4, PSA 145.77, QED 0.09
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: KPYGHQALDAITMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 237.26, ALogP 2.8, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O
InChIKey: XHEVANCHHPZITL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 285.26, ALogP -0.17, HBA 5, HBD 1, PSA 92.24, QED 0.79
Compound (SMILES): CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: FMXUZLUFNDEQPM-MRXNPFEDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.39, ALogP 3.47, HBA 6, HBD 2, PSA 100.9, QED 0.46
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): C[C@@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O
InChIKey: DFCNZYVSWVECOW-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.26, ALogP 0.48, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cnc(O)nc1O
InChIKey: DQCXJNJOELHPGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 257.2, ALogP 0.69, HBA 6, HBD 2, PSA 103.62, QED 0.73
Compound (SMILES): O=C1CCN(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: OLUNQQVFUJWJHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.22, ALogP 0.14, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): CC[S+]([O-])CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: QEYLNCFKHHSXKD-AIXFWYKWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.54, ALogP 3.03, HBA 6, HBD 1, PSA 91.29, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
InChIKey: BOCLUXAWCZGFFW-UCGXPXSYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.51, ALogP 4.34, HBA 6, HBD 1, PSA 77.46, QED 0.53
Compound (SMILES): C[C@@]1(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCC(=O)NC1=O
InChIKey: JYJXLTUJYMFOCC-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.26, ALogP 0.39, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AEDZVHIKLJEHDR-OUIFVKKZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.55
Compound (SMILES): CCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: VUAFPZGFTFTQOF-YUXAGFNASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 413.47, ALogP 3.3, HBA 6, HBD 1, PSA 77.46, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)C2CCCCC2)cc1
InChIKey: PJPSUSRDIRKFPW-WDDWZANVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 494.59, ALogP 4.06, HBA 6, HBD 1, PSA 88.54, QED 0.62
Compound (SMILES): CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C#CCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: ZPBITCFLRZHADZ-WDJPJFJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.49, ALogP 2.36, HBA 6, HBD 1, PSA 88.54, QED 0.65
Compound (SMILES): CCCCN(C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)c1ccccc1
InChIKey: DFQYXTXEDKPKTC-JPHFWNGBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.62, ALogP 5.1, HBA 6, HBD 1, PSA 88.54, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MKPFPHYZZBVPHL-WDDWZANVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 496.6, ALogP 4.3, HBA 6, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): CCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: JIGJEGNQTUNWHV-WDDWZANVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 496.6, ALogP 4.3, HBA 6, HBD 1, PSA 88.54, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: GSUGMORXDICRBA-YUXAGFNASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.54, ALogP 3.4, HBA 6, HBD 1, PSA 102.37, QED 0.64
Compound (SMILES): CCCCNC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: QWQOEECLOBTCEN-YUXAGFNASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.5, ALogP 3.77, HBA 5, HBD 2, PSA 97.33, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1
InChIKey: ZAVWDIYWNVRBJM-YUXAGFNASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.48, ALogP 2.72, HBA 6, HBD 1, PSA 97.77, QED 0.76
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: WNNXXNZHCLRWMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 649.47, ALogP 6.11, HBA 5, HBD 4, PSA 145.77, QED 0.1
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: YJMPYOYPEFGAPW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 649.6, ALogP 6.93, HBA 7, HBD 3, PSA 142.7, QED 0.14
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: UTZGYWMRZLQRNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 595.59, ALogP 7.55, HBA 4, HBD 2, PSA 88.24, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)O)[C@H]2c2ccc(OC)cc2)cc1
InChIKey: XWSUCRAODWFKKP-GVXSCFBNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 490.51, ALogP 4.51, HBA 6, HBD 2, PSA 106.56, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 6109 nM (pChEMBL 5.210000038146973)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CCCCN(CCCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: NTDJNMLCXZGTQA-SAAIGDAKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.65, ALogP 5.17, HBA 6, HBD 1, PSA 71.47, QED 0.41
Compound (SMILES): CCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MMOXDQVSZSVDLF-KSNOWIBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 468.55, ALogP 3.52, HBA 6, HBD 1, PSA 88.54, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CCC(C)C)CCC(C)C)cc1
InChIKey: OHMZTHZRNDTINA-JPHFWNGBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.69, ALogP 5.19, HBA 6, HBD 1, PSA 88.54, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCc2ccccn2)cc1
InChIKey: APUCFGMBXSLHQL-GVXSCFBNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.5, ALogP 3.9, HBA 6, HBD 1, PSA 81.12, QED 0.59
Compound (SMILES): CCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: NDHGXDPUEOMCNE-WDJPJFJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 1, PSA 88.54, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-XTBZXYEFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CC(C)C)CC(C)C)cc1
InChIKey: VTCRAOPUDXFWQI-MXSCXNJPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 510.63, ALogP 4.41, HBA 6, HBD 1, PSA 88.54, QED 0.51
Compound (SMILES): CCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: FPISJZHXLWMBIL-OUIFVKKZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.51
Compound (SMILES): CCCC(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: ZRTOCHSPKNRJKX-WDDWZANVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.59, ALogP 5.05, HBA 6, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AFWSQGJVIWWEOP-NKKJXINNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 439.51, ALogP 4.02, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): CCCCN(CCCC)CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: JUONOKQDVODJLD-MXSCXNJPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)COc2ccc(F)cc2)cc1
InChIKey: VXWUBAFTLFMMAC-OUIFVKKZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.49, ALogP 4.01, HBA 6, HBD 1, PSA 94.53, QED 0.53
Compound (SMILES): COCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: YTEXYPQGEXYVTK-OFAXGOBFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.5, ALogP 2.03, HBA 7, HBD 2, PSA 106.56, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(C)C)cc1
InChIKey: APOZKNXGGZDGHF-WDJPJFJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 454.52, ALogP 3.04, HBA 6, HBD 2, PSA 97.33, QED 0.63
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: QYFIFOCIAJOQNA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 625.61, ALogP 7.47, HBA 5, HBD 2, PSA 97.47, QED 0.15
Compound (SMILES): C=CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: QXZLBNXXSDDTEZ-QGZVFWFLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 370.4, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.43
Compound (SMILES): COCCN(CCOC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: IUCSLVHAYYXGPT-OUIFVKKZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 514.58, ALogP 2.39, HBA 8, HBD 1, PSA 107, QED 0.46
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: DZAZPBQYQDQTEN-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 545.53, ALogP 6.75, HBA 4, HBD 2, PSA 88.24, QED 0.2
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC2CCCC2)cc1
InChIKey: JZYDXWNTXJJACP-KSNOWIBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.53, ALogP 3.32, HBA 6, HBD 2, PSA 97.33, QED 0.65
Compound (SMILES): CCCCN(CCCC)C(=O)C(C)N1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIKey: MUDAUNJNTOHWSU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 524.66, ALogP 5.08, HBA 6, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): C=CCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: PCNDSKZUQDVAGU-OFAXGOBFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.48, ALogP 2.57, HBA 6, HBD 2, PSA 97.33, QED 0.61
Compound (SMILES): COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NEOVBIIJKPUROI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human Endothelin B receptor in chinese hamster ovary cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.68, ALogP 4.56, HBA 8, HBD 2, PSA 127.19, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2Cc2ccc(F)cc2)cc1
InChIKey: FYBWTVIWGXJCAT-GVXSCFBNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.48, ALogP 4.6, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCCC#CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: LCDLXDXJHKEEGZ-NKKJXINNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.49, ALogP 4.07, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): CCCCN(CCCC)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: BJVKQDFBWZHLEG-UCGXPXSYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 496.6, ALogP 5.29, HBA 5, HBD 1, PSA 88.54, QED 0.48
Compound (SMILES): Cc1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: SZXQFEXBARNEFM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 740.64, ALogP 7.21, HBA 6, HBD 4, PSA 158.66, QED 0.11
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C/C=C/CC(C)C)cc1
InChIKey: KWDUVLWHXLHJDG-ACYMWBFOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 437.54, ALogP 4.87, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: LKUAPKYGZSSJEK-WDJPJFJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.52, ALogP 3.18, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): CCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WSSQXKWKYRUWBU-QGZVFWFLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 372.42, ALogP 3.86, HBA 6, HBD 2, PSA 100.9, QED 0.43
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCCCC2)cc1
InChIKey: LBZPYIWLWZOBDY-KSNOWIBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.53, ALogP 3.28, HBA 6, HBD 1, PSA 88.54, QED 0.7
Compound (SMILES): CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AIVZWVQMNJFOIL-OFAXGOBFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 440.5, ALogP 2.79, HBA 6, HBD 2, PSA 97.33, QED 0.65
Compound (SMILES): N=C(N)c1ccc(N2CCCN(c3ccc(C(=N)N)cc3)CC2)cc1
InChIKey: INGAEVQROKUCFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.44, ALogP 1.97, HBA 4, HBD 4, PSA 106.22, QED 0.51
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BVRYLTBIGIAADD-MRXNPFEDSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.39, ALogP 3.33, HBA 6, HBD 2, PSA 100.9, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)c2ccccc2)cc1
InChIKey: WKTZAAHUSRCDRF-WDDWZANVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 488.54, ALogP 3.93, HBA 6, HBD 1, PSA 88.54, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO
InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.34, ALogP 2.9, HBA 4, HBD 1, PSA 84.64, QED 0.64
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-MXSCXNJPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=P(O)(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIKey: DIRCLNUEXQQLRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 675.57, ALogP 6.36, HBA 5, HBD 4, PSA 145.77, QED 0.12
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c1
InChIKey: XJZFZYQZLMGXDL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 473.49, ALogP 3.72, HBA 8, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O
InChIKey: JWYULKXTGMJKKM-JKSUJKDBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive type inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 318.28, ALogP 1.49, HBA 7, HBD 4, PSA 116.45, QED 0.66
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: DIGCHRPBTQFUGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 547.54, ALogP 6.67, HBA 4, HBD 2, PSA 88.24, QED 0.19
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(/C=C/CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: IQWGAAHPACZIDQ-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 675.51, ALogP 6.98, HBA 5, HBD 4, PSA 145.77, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: VVHNEMAMQJWZGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 598.38, ALogP 6.65, HBA 4, HBD 2, PSA 88.24, QED 0.2
Compound (SMILES): CCCCCN(CCCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: OHRCIWHHGVOLAK-JPHFWNGBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 538.69, ALogP 5.47, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of human recombinant calmodulin assessed as inhibition of calmodulin-sensitive cAMP phosphodiesterase activation after 15 mins by spectrophotometric analysis
Measurement: IC50 = 22010 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: STGROOKDGNATKS-AJSBUHFISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.5, ALogP 3.69, HBA 6, HBD 1, PSA 77.46, QED 0.61
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: QEERNRLHWXBDMM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.48, ALogP 3.43, HBA 5, HBD 2, PSA 100.1, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: JMVWXYXYSBRGFH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.42, ALogP 5.3, HBA 5, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PWIPORDFWDZCJG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human Endothelin B receptor in chinese hamster ovary cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc(-c3ccccc3)cs2)n2nnc3ccccc32)cc1
InChIKey: LUQYNJZVPGUNOW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 732.59, ALogP 7.24, HBA 7, HBD 4, PSA 158.66, QED 0.08
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: KUEXCKPCPBQTBU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 507.39, ALogP 5.26, HBA 5, HBD 2, PSA 85.25, QED 0.37
Compound (SMILES): COc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIKey: BMUMVTUSRCNWHN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.45, ALogP 3.85, HBA 6, HBD 3, PSA 97.28, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to ETB receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1
InChIKey: JMSGDLZRDOKMKT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was evaluated for functional activity on Cholecystokinin type B receptor (CCK-B) receptor carried out on guinea pig stomach cells.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.91, ALogP 4.36, HBA 7, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: ZCRYOGHINJUGNK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.36, ALogP 4.49, HBA 4, HBD 2, PSA 88.24, QED 0.44
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: ICTJEGSRKSUYCN-LJQANCHMSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 392.41, ALogP 3.99, HBA 6, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1
InChIKey: WCFFPYQXWQRBQE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.91, ALogP 4.36, HBA 7, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): CCCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: DIUDAQSROUSOQQ-NKKJXINNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 441.52, ALogP 4.08, HBA 6, HBD 1, PSA 77.46, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)(C)C)cc1
InChIKey: HKFUBVWJLXAVLN-KSNOWIBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 482.58, ALogP 3.77, HBA 6, HBD 1, PSA 88.54, QED 0.64
Compound (SMILES): CCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: BSMQWDCPKODFQI-WDDWZANVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.6, ALogP 4.3, HBA 6, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)c1
InChIKey: SQQVXAUICKWCMP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.93, ALogP 4.97, HBA 6, HBD 3, PSA 97.28, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(-n2c(NC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: HHODLUFPEKGTHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.36, ALogP 5.58, HBA 5, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OCC)c2)c1
InChIKey: HEPIHCVTMLACOE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.52, ALogP 4.11, HBA 8, HBD 3, PSA 123.58, QED 0.25
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIKey: MEHOMHOXHFJNRO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.93, ALogP 4.97, HBA 6, HBD 3, PSA 97.28, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1
InChIKey: LSYVTXMLAWFFTO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 497.48, ALogP 5.34, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O
InChIKey: PADQINQHPQKXNL-LSDHHAIUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 93800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 288.25, ALogP 1.48, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(=O)OC(C)(C)C)c3)nc3ccccc3c2=O)c1
InChIKey: MERJLAQHWDSPMY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.6, ALogP 5.28, HBA 8, HBD 3, PSA 123.58, QED 0.22
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BATBOVZTQBLKIL-QGZVFWFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetric analysis
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 370.4, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.36