lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCC(CNCc2ccncc2)CC1
InChIKey: HDZKPVPNCZPDQN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.33, ALogP 2.06, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: FTQZYPFOMZJSSE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 1.98, HBA 5, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O
InChIKey: NRVYAFJBOIBMBC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): O=C(O)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: DSIJZEFRTBQDCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 1.64, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1
InChIKey: CEPYVIYDCXDLEE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 374.35, ALogP 3.55, HBA 4, HBD 2, PSA 100.9, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1C(F)(F)F)N2
InChIKey: RRCBSKUUIZVMFI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P11064
Assay: Inhibition of bovine low molecular weight PTP expressed in Escherichia coli BL21(D3) cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.35, ALogP 5.23, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: HDAMKETZPRJTAX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.28, ALogP 3.47, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): O=C1N=C(Cc2cccn2-c2ccc(C(=O)O)cc2)C(=O)N1
InChIKey: DEYKULUVBGUDPO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P11064
Assay: Inhibition of bovine low molecular weight PTP expressed in Escherichia coli BL21(D3) cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 297.27, ALogP 1.41, HBA 4, HBD 2, PSA 100.76, QED 0.89
Compound (SMILES): CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: SPUIFQHIGRNTFJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.34, ALogP 3.07, HBA 3, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(=O)O)cc21
InChIKey: HWMOWQJUBCIBME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: LKCVPAJAXLUURH-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 4.21, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1cccc(Br)c1)N2
InChIKey: XPWBIFYCUFEFIV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P11064
Assay: Inhibition of bovine low molecular weight PTP expressed in Escherichia coli BL21(D3) cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.25, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: OWQQDAGRTDUORV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.25, ALogP 2.74, HBA 1, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc2c(c1)[nH]c1ccc(Br)cc12
InChIKey: UIUNPBLAXOCPDZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P11064
Assay: Inhibition of bovine low molecular weight PTP expressed in Escherichia coli BL21(D3) cells
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 304.14, ALogP 3.71, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
InChIKey: CYONGLVNBSZCQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.32, ALogP 3.78, HBA 5, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)NCCc1cn2c3c(cccc13)CCC2
InChIKey: RRTLJNFVMKKMAS-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 242.32, ALogP 2.27, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): CCC(=O)NCCc1cn2c3c(cccc13)CCC2
InChIKey: DAUGIYALPKXCNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.35, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): CCCC(=O)NCCc1cn2c3c(cccc13)CCC2
InChIKey: QSUPUDMSFQTYGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.38, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): O=C(NCCc1cn2c3c(cccc13)CCC2)C1CC1
InChIKey: AWZSLCLEVUNXKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 268.36, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: YFLPKZCHTCYXJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 256.35, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CCC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: WIWPPVPMBNTTAQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 270.38, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): CCCC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: FGNIHHCCXIPQRY-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.4, ALogP 3.44, HBA 2, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CC1
InChIKey: LGMKHPBEFOPMIS-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.39, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CCC1
InChIKey: QITDFJAPXZRMTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.41, ALogP 3.44, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CC(=O)NCC(C)(C)c1cn2c3c(cccc13)CCC2
InChIKey: KXGSDNCPIZBEDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 3, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1
InChIKey: YIGCYAJXYJBOOS-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.44, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.92
Compound (SMILES): CCCC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1
InChIKey: IQUVSIBCTHRJMK-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Antagonist activity in Xenopus laevis melanophores assessed as melatoninergic activity after 60 mins
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 338.5, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O
InChIKey: YUFKWMXGTOJNRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RPMNUQRUHXIGHK-PYXJVEIZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using DABCYLKTSAVLQSGFRKME-EDANS as substrate preincubated for 1 hr followed by substrate addition and measured after 16 hrs by FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 578.52, ALogP -1.1, HBA 14, HBD 8, PSA 228.97, QED 0.17
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: QUPHEKFURGDWME-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC
InChIKey: SMDGCFJQVYCATD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccccc1-c1oc2ccccc2c(=O)c1O
InChIKey: NOPCFBOJEWSFKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cc([C@@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-ILJKEPSESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Cl)ncc3n2)cc1
InChIKey: YQWVLTOXOUMNDW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 272.74, ALogP 3.12, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Cl)cnc3n2)cc1
InChIKey: BBZPZIYKRUODAR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 272.74, ALogP 3.12, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): COc1ccc(C2=NO[C@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
InChIKey: PBLLZSMBTAPYBH-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.64, ALogP 5.66, HBA 6, HBD 0, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(C2=NO[C@@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
InChIKey: PBLLZSMBTAPYBH-MHZLTWQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.64, ALogP 5.66, HBA 6, HBD 0, PSA 46.53, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIKey: BUSRXNBLQQVZCO-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.58, ALogP 4.2, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(CCC[C@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIKey: BUSRXNBLQQVZCO-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.58, ALogP 4.2, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CN1CCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: OBOZOOUMEWSYHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.39, ALogP 1.32, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: OBOZOOUMEWSYHT-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.39, ALogP 1.32, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): COc1ccc(Cc2nnc(S)n2N)cc1OC
InChIKey: SXNHIOQVHDILKM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.33, ALogP 0.89, HBA 7, HBD 2, PSA 75.19, QED 0.63
Compound (SMILES): CC1CCN(C)C1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: LIZATKIFEFLUNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.42, ALogP 1.57, HBA 6, HBD 2, PSA 87.46, QED 0.85
Compound (SMILES): C[C@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIKey: LRFQYGUWVRUPOU-FZMZJTMJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.42, ALogP 1.57, HBA 6, HBD 2, PSA 87.46, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIKey: LRFQYGUWVRUPOU-RISCZKNCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.42, ALogP 1.57, HBA 6, HBD 2, PSA 87.46, QED 0.85
Compound (SMILES): CC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C
InChIKey: HSGJBMBGBZNJSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.42, ALogP 1.71, HBA 6, HBD 2, PSA 87.46, QED 0.85
Compound (SMILES): CN1C[C@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: OAMCENINXMAPLY-OLZOCXBDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.39, ALogP 0.29, HBA 7, HBD 3, PSA 107.69, QED 0.71
Compound (SMILES): CO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIKey: PZJGDNRDXHDJEG-KGLIPLIRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.42, ALogP 0.95, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): CCO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIKey: PXMWUCLOPAIDAY-CABCVRRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.44, ALogP 1.34, HBA 7, HBD 2, PSA 96.69, QED 0.75
Compound (SMILES): CN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: IEKQWIQTLCCVDM-UXHICEINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.51, ALogP 2.52, HBA 7, HBD 2, PSA 96.69, QED 0.56
Compound (SMILES): CN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: KVQATFBBHKUIDY-KBPBESRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.5, ALogP -0.15, HBA 8, HBD 3, PSA 133.63, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIKey: OMKREFWTGHIBIS-GJZGRUSLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.44, ALogP 0.44, HBA 7, HBD 3, PSA 116.56, QED 0.65
Compound (SMILES): CN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MBSMKNIEBKYDJI-STQMWFEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.38, ALogP 1.27, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): CN1C[C@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MBSMKNIEBKYDJI-OLZOCXBDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.38, ALogP 1.27, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): CN1CC(F)(F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: RSZZZMBAKCZCMS-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.37, ALogP 1.57, HBA 6, HBD 2, PSA 87.46, QED 0.82
Compound (SMILES): CN1CC[C@@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MMVXNRVXLLITBD-KGLIPLIRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.42, ALogP 0.68, HBA 7, HBD 3, PSA 107.69, QED 0.71
Compound (SMILES): CN1CC[C@@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: OAVXOMFCJNTTRT-RTWAWAEBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.54, ALogP 2.91, HBA 7, HBD 2, PSA 96.69, QED 0.54
Compound (SMILES): CN1CCSCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: RDPAQDWMABAMKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.46, ALogP 1.27, HBA 7, HBD 2, PSA 87.46, QED 0.82
Compound (SMILES): CN1CC[S+]([O-])CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: YFHIBEFFNZPZNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.46, ALogP 0.29, HBA 7, HBD 2, PSA 110.52, QED 0.7
Compound (SMILES): CN1CCS(=O)(=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: BPMDVHPLYAJDGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.45, ALogP -0.04, HBA 8, HBD 2, PSA 121.6, QED 0.71
Compound (SMILES): CN1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: HTUOQGFZWIWCSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.43, ALogP 0.47, HBA 7, HBD 2, PSA 90.7, QED 0.79
Compound (SMILES): CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O
InChIKey: RJEHKGPNYYHDMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.41, ALogP 0, HBA 7, HBD 2, PSA 107.77, QED 0.74
Compound (SMILES): CN1CCNCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: AHOZQSJDGWQTGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.4, ALogP 0.13, HBA 7, HBD 3, PSA 99.49, QED 0.7
Compound (SMILES): CCN1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: KICKGPQKASOONE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.46, ALogP 0.86, HBA 7, HBD 2, PSA 90.7, QED 0.77
Compound (SMILES): CC(C)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: FIYYRRFBOOVAHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 1.25, HBA 7, HBD 2, PSA 90.7, QED 0.76
Compound (SMILES): CN1CCN(C(=O)OC(C)(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: OYONWQXYFWBPAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.52, ALogP 1.78, HBA 8, HBD 2, PSA 117, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: DYGQWEZNJAWTMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.44, ALogP 0.39, HBA 7, HBD 2, PSA 107.77, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: GSRXDJJWRKFNRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.44, ALogP 0.39, HBA 7, HBD 2, PSA 107.77, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: BMTUWFRODUAELZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.51, ALogP 1.68, HBA 7, HBD 2, PSA 107.77, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: LXKVCALFXHTWPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.51, ALogP -0.07, HBA 8, HBD 2, PSA 111.01, QED 0.62
Compound (SMILES): CCNC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIKey: GKNZGRCDXKQFMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.48, ALogP 0.57, HBA 7, HBD 3, PSA 119.8, QED 0.62
Compound (SMILES): CN1CCN(S(C)(=O)=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MWPWGZXQCAMTQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.5, ALogP -0.2, HBA 8, HBD 2, PSA 124.84, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MBPUNGIASDQPCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.57, ALogP 1.23, HBA 8, HBD 2, PSA 124.84, QED 0.51
Compound (SMILES): CN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: VLXQXSPUFLVMKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.54, ALogP -0.35, HBA 8, HBD 2, PSA 128.08, QED 0.58
Compound (SMILES): Cn1c(C2COCCN2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: FAQIGTGQCLFKIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.36, ALogP 0.22, HBA 7, HBD 3, PSA 105.48, QED 0.72
Compound (SMILES): CCN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: BPIDGVSXOXALBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.42, ALogP 0.95, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): CN1CC2CC[C@@H](O)C1CN2Cc1ccccc1
InChIKey: NHNVWOOBLVBHIJ-YMAMQOFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.35, ALogP 1.33, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CC(=O)N1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: UAKPLSPFKYUCEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.4, ALogP 0.47, HBA 7, HBD 2, PSA 113.76, QED 0.77
Compound (SMILES): CN1CC2CC[C@H](O)C1CN2Cc1ccccc1
InChIKey: NHNVWOOBLVBHIJ-NRXISQOPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 246.35, ALogP 1.33, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): Cn1c(C2COCCN2C(=O)OC(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: ZUUXMVZRRTYKLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.48, ALogP 1.86, HBA 8, HBD 2, PSA 122.99, QED 0.71
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccccc2)c(O)c(=O)n1C
InChIKey: FWLYUGRHEREYSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 358.4, ALogP 0.42, HBA 7, HBD 2, PSA 96.69, QED 0.82
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCCc2ccccc2)c(O)c(=O)n1C
InChIKey: GMLDZTNBPDTBBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.43, ALogP 0.46, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): CCCCN1CC2CCC(O)C1CN2Cc1ccccc1
InChIKey: YPLKWRMDGQZCBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 288.44, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc(C2COCCN2C)n(C)c(=O)c1O
InChIKey: RDXYSUUPAUIXNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.43, ALogP 0.76, HBA 7, HBD 1, PSA 87.9, QED 0.85
Compound (SMILES): O[C@@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: KNLILHFSKCATHQ-LZBANZJXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.48, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O[C@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: KNLILHFSKCATHQ-HRTMPFAESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 336.48, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CO[C@@H]1CCC2CN(C)C1CN2Cc1ccccc1
InChIKey: IVZQYZAGDIJTME-UYSNPLJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 260.38, ALogP 1.98, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccccc2F)c(O)c(=O)n1C
InChIKey: WPNNXSNEMNITNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): CCCCN1CC2CCC(OC)C1CN2Cc1ccccc1
InChIKey: LLOXSLMYRDUVON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 302.46, ALogP 3.15, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2cccc(F)c2)c(O)c(=O)n1C
InChIKey: ASYOATIVYHJHJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): COC1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: WYUPWHUGPAKEOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 350.51, ALogP 3.59, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2cccc(Cl)c2)c(O)c(=O)n1C
InChIKey: WOVUHDKMENHZFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.84, ALogP 1.07, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2cccc(Br)c2)c(O)c(=O)n1C
InChIKey: PEBWIPMJIWZNLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.29, ALogP 1.18, HBA 7, HBD 2, PSA 96.69, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2nc(C3COCCN3C)n(C)c(=O)c2O)c1
InChIKey: JVHLCDFNIOKCED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.42, ALogP 0.43, HBA 8, HBD 2, PSA 105.92, QED 0.76