lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCC(=O)N/N=C(\C)c1cccnc1
InChIKey: PCEXVGQWEFXQCO-XDJHFCHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.42, ALogP 4.06, HBA 3, HBD 1, PSA 54.35, QED 0.4
Compound (SMILES): Cc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)c(C)c1
InChIKey: PBTLOPZTFZVNCO-BHGWPJFGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.54, ALogP 2.15, HBA 10, HBD 2, PSA 140.35, QED 0.43
Compound (SMILES): Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)c(O)c1
InChIKey: FVFRURDAEAIGGF-LDADJPATSA-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 298.34, ALogP 2.69, HBA 5, HBD 2, PSA 65.29, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: FBJIEVHHKOJXBT-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.53, ALogP 2.78, HBA 6, HBD 1, PSA 63.16, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: PMKMZCUWOMVQBX-QOCHGBHMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.59, ALogP 2.09, HBA 7, HBD 2, PSA 142.08, QED 0.62
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccccc1Br)c1cccs1
InChIKey: BQMDLLMGNYRMFD-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.24, ALogP 3.89, HBA 4, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1ccco1
InChIKey: DBOGPGSYDRXESS-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.31, ALogP 2.1, HBA 7, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: SRMPMANHNPCVIC-VCHYOVAHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.39, ALogP 3.12, HBA 6, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): Oc1[nH]ncc1/C=N/c1ccc(Oc2ccccc2)cc1
InChIKey: PTRDZIYXELODOO-LICLKQGHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 3.66, HBA 4, HBD 2, PSA 70.5, QED 0.72
Compound (SMILES): C/C(CC1CC(COCC(C)C)OC1=O)=N\NC(N)=S
InChIKey: XKPAFYQXOQSFOP-OQLLNIDSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.41, ALogP 1.19, HBA 5, HBD 2, PSA 85.94, QED 0.32
Compound (SMILES): COc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)c(Cl)c1OC
InChIKey: BAPXCVRWPCOPOJ-DJKKODMXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.19, ALogP 4.2, HBA 5, HBD 0, PSA 57.12, QED 0.46
Compound (SMILES): CC(C)(C)/C(COc1ccccc1[N+](=O)[O-])=N/O
InChIKey: FRUNDRHYSPHBNH-ACCUITESSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.27, ALogP 2.85, HBA 5, HBD 1, PSA 84.96, QED 0.39
Compound (SMILES): O=C(Cc1nnc(O)nc1O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SQGCPNYRAGYYMA-CAOOACKPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.31, ALogP 0.83, HBA 8, HBD 4, PSA 140.82, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(C)cc2)c(O)c1
InChIKey: KTUXSHKIYRRKTE-CPNJWEJPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.39, ALogP 4.3, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): O=C(N/N=C/c1c[nH]nc1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YJERBYUDFVAEMY-KEBDBYFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.77, ALogP 3.4, HBA 5, HBD 2, PSA 113.28, QED 0.41
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C\C=C\c1cccc([N+](=O)[O-])c1
InChIKey: PZHCOMGWNITOCL-NZCXTDTASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.37, ALogP 3.13, HBA 5, HBD 2, PSA 96.63, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/N2CCOCC2)s1
InChIKey: OXNZCEWRRHIUSH-DHZHZOJOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.3, ALogP 1.72, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(Br)ccc1F
InChIKey: HNGJEYRKFPWUID-WYMLVPIESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.21, ALogP 3.68, HBA 6, HBD 1, PSA 72.53, QED 0.82
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: DPYXEOWTZSHUDC-UVHMKAGCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.99, ALogP 4.44, HBA 7, HBD 2, PSA 105.81, QED 0.19
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2OC)nc1
InChIKey: AQMSCFBHIFXNAG-CIAFOILYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.51, ALogP 2.58, HBA 8, HBD 1, PSA 102.35, QED 0.46
Compound (SMILES): CCCCNC(=S)N/N=C/c1cc(C)ccc1C
InChIKey: BKPHTKNXTNUKNK-MHWRWJLKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.41, ALogP 2.9, HBA 2, HBD 2, PSA 36.42, QED 0.37
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2ccccc2O1
InChIKey: HFDXFUZRSIKREF-QCENLCPBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.35, ALogP 2.37, HBA 6, HBD 1, PSA 78.38, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(/C(=N\c2cccc3ccccc23)N2CCOCC2)cc1
InChIKey: FGMGXFJXEJACCS-QURGRASLSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.4, ALogP 4.16, HBA 4, HBD 0, PSA 67.97, QED 0.3
Compound (SMILES): O=C(CC1SC(N/N=C/C=C/c2ccccc2)=NC1=O)Nc1ccc(C(=O)O)cc1
InChIKey: NYTZJPXHGVYRJH-XJLPLWBLSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.47, ALogP 3, HBA 6, HBD 3, PSA 120.22, QED 0.47
Compound (SMILES): CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KGWGRXBHCAFAIH-SFQUDFHCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.47, ALogP 3.37, HBA 4, HBD 0, PSA 49.74, QED 0.48
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1
InChIKey: ATSAFZZESPWYCT-CPNJWEJPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.45, ALogP 3.78, HBA 6, HBD 1, PSA 46.31, QED 0.57
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(C)cc2)nc1C
InChIKey: QQZDCLCEKRBMOS-NVNXTCNLSA-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 273.36, ALogP 3.41, HBA 5, HBD 1, PSA 54.35, QED 0.53
Compound (SMILES): CN(/N=C/c1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CTJBFHNDPIQRLQ-CGOBSMCZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.71, ALogP 3.64, HBA 5, HBD 2, PSA 68.95, QED 0.66
Compound (SMILES): C/C(N=Nc1ccccc1O)=N\Nc1nc2ccccc2s1
InChIKey: CHAMCTJXLJYKKS-JBOFOUQCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.37, ALogP 4.53, HBA 6, HBD 2, PSA 82.23, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: YBNHLMOGQQZCNK-XDHOZWIPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 3.09, HBA 7, HBD 1, PSA 55.54, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: YTVZLFNXDWIOAZ-BRJLIKDPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.43, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)cc1)N1CCOCC1
InChIKey: IIEIJVNOXXBHCL-OVVQPSECSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 504.64, ALogP 4.33, HBA 5, HBD 2, PSA 83.03, QED 0.18
Compound (SMILES): C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1
InChIKey: KEVDOQFNIBBHDJ-ZPHPHTNESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 2.92, HBA 5, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC
InChIKey: RWGMLJPFNBJBEV-HMMYKYKNSA-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 352.46, ALogP 3.38, HBA 5, HBD 0, PSA 50.49, QED 0.73
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)c(C)c4)c3O)cc2)s1
InChIKey: IVQVKEFZHUOPFV-ZMOGYAJESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.62, ALogP 4.47, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZGNHQEHSPFTQOL-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.34, ALogP 3.95, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccccc2O)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: MADBJVCCMXAZJJ-VULFUBBASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.42, ALogP 4.09, HBA 5, HBD 2, PSA 83.17, QED 0.29
Compound (SMILES): C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIKey: UNPJAGUQYSCNGH-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.71, ALogP 4.59, HBA 3, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1
InChIKey: VVGBJIHPXOUOIG-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.55, QED 0.55
Compound (SMILES): CCN(CC)CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: BQYAHXUOHYYXCP-KOEQRZSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.58, ALogP 5.01, HBA 7, HBD 1, PSA 66.54, QED 0.3
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O
InChIKey: PPCBWAFGURGXMT-RVDMUPIBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.4, ALogP 2.34, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): Cc1ccccc1/N=C1\SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1
InChIKey: CCKTYTPEQBNMIC-PNOGMODKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.59, ALogP 5.7, HBA 5, HBD 1, PSA 74.66, QED 0.38
Compound (SMILES): Br.OCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccccc1
InChIKey: SSECFZHLUBDGPU-HGMLFDQWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.38, ALogP 3.58, HBA 4, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccncc1
InChIKey: NYGISXFWASLTIK-FYJGNVAPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.36, ALogP 1.3, HBA 6, HBD 1, PSA 94.97, QED 0.51
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: PCTZCGOPIJPLCA-YBFXNURJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.43, ALogP 3.05, HBA 8, HBD 1, PSA 70.76, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIKey: KOELPKSWMIZYTC-KBKYJPHKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): CCOc1ccc(C/C(=N/CCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIKey: TWLUGFNVGWZSFF-KQWNVCNZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.49, ALogP 3.66, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)c1
InChIKey: NVHCRGBEQNNREV-SRZZPIQSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.42, ALogP 1.98, HBA 10, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1
InChIKey: MGCSHHLAOJGNEP-ZOUWJBNWSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 21852 nM (pChEMBL 4.659999847412109)
Descriptors: MW 430.56, ALogP 0.11, HBA 8, HBD 1, PSA 87.36, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)CCOc2ccccc2C)cc(Br)c1O
InChIKey: QGSDFMYNTWPQMN-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 407.26, ALogP 3.39, HBA 5, HBD 2, PSA 80.15, QED 0.54
Compound (SMILES): Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C
InChIKey: XWGMVBYXQUHELQ-CNHKJKLMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.15, ALogP 4.83, HBA 3, HBD 0, PSA 49.29, QED 0.74
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIKey: DIUWKSJNFBJIGK-WSDLNYQXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.5, ALogP 2.54, HBA 6, HBD 3, PSA 93.21, QED 0.33
Compound (SMILES): Cn1cc(Br)c(C(=O)N/N=C/c2cc3ccccc3nc2Cl)n1
InChIKey: IJKMSSBRDCYLTR-CNHKJKLMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.64, ALogP 3.15, HBA 5, HBD 1, PSA 72.17, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1c[nH]c2ccccc12
InChIKey: QOKXNHAWFNPBCE-GIJQJNRQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.29, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1
InChIKey: OBZOHUUBODHUOT-RQZCQDPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.26, ALogP 2.29, HBA 3, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(F)c1
InChIKey: GISAZCXDKSHNHE-VZCXRCSSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.49, ALogP 2.51, HBA 5, HBD 0, PSA 76.04, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC=C1C(=O)CC(C)(C)CC1=O
InChIKey: ZZYQTYUUVQMFKG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.45, ALogP 3.74, HBA 6, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: UNUMPWKTRKDVAY-CIAFOILYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: BXUSIJOVPNGAQQ-ALZGGJCBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1
InChIKey: WNFWYBAEJQCGAB-SSDVNMTOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.41, ALogP 1.46, HBA 11, HBD 2, PSA 159.23, QED 0.33
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(C)cc1
InChIKey: OZPHBTIWERMFLG-CXUHLZMHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.33, ALogP 1.35, HBA 4, HBD 2, PSA 82.92, QED 0.63
Compound (SMILES): C/C(CC(=O)Nc1cccnc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: SXCWRKLTZQLGAC-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.77, ALogP 2.78, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIKey: JAQZBYQVFMGKSB-RGVLZGJSSA-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 384.39, ALogP 2.79, HBA 6, HBD 3, PSA 133.93, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(Cl)c(Cl)c1
InChIKey: DWDNVNFJJHAFHA-KPSZGOFPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.61, ALogP 3.86, HBA 5, HBD 2, PSA 76.19, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-POUKISRJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)nc1
InChIKey: KZBOZJYUPULZBU-VCHYOVAHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.43, ALogP 1.97, HBA 7, HBD 3, PSA 115.12, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccccc1Br
InChIKey: YVBBKZHKZKLGMU-LSHDLFTRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.13, ALogP 4.89, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): Cc1ccc(/N=C2\C=C(O)C(=O)c3ccccc32)c(C)c1
InChIKey: RUJNPKFDKFLIKC-KNTRCKAVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.32, ALogP 4.06, HBA 3, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): COc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl
InChIKey: OUKKCKOGGVBSCZ-DJKKODMXSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 358.79, ALogP 2.38, HBA 8, HBD 1, PSA 100.44, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1
InChIKey: ZGWMOSSZJKBYAW-KOEQRZSOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.52, ALogP 2.46, HBA 6, HBD 2, PSA 81.06, QED 0.25
Compound (SMILES): COc1ccc(/C=N/CC2COc3ccccc3O2)cc1OC.Cl
InChIKey: HDYSUKLYYFJTDL-ZIOFAICLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 18948 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.35, ALogP 2.96, HBA 5, HBD 0, PSA 49.28, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: RNLCIEBMEQDTCS-VIZOYTHASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.26, ALogP 0.97, HBA 7, HBD 3, PSA 164.14, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: UXDAOVPXEVJGSK-BUHFOSPRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.51, ALogP 4.46, HBA 6, HBD 2, PSA 101.3, QED 0.41
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc(Cl)cc1
InChIKey: NCVYEHIMKMRBGA-YDZHTSKRSA-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 393.9, ALogP 5.09, HBA 4, HBD 1, PSA 44.7, QED 0.5
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc2c(c1)OCO2
InChIKey: KQJWUNCTGRNVAW-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.39, ALogP 2.36, HBA 4, HBD 1, PSA 46.09, QED 0.39
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3Cl)C1=O)C2(C)C
InChIKey: CETZOYBPMNXHSU-FBHDLOMBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.99, ALogP 4.05, HBA 5, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): CCOC(=O)/C=N/c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: VLIYOPACRJVEFT-LFYBBSHMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.25, ALogP -1.07, HBA 8, HBD 1, PSA 108.68, QED 0.55
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccnc2)sc(=S)n1C
InChIKey: AKRUXZJUNOJHER-VGOFMYFVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.39, ALogP 2.28, HBA 6, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cnccn1
InChIKey: GMCMFHBAEDGDDN-QGMBQPNBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.32, ALogP 1.27, HBA 7, HBD 1, PSA 94.93, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: VNKPQKKXMUFBHH-OQLLNIDSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1
InChIKey: BXXXGMMSFJYEFN-KEBDBYFISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.39, ALogP 1.54, HBA 7, HBD 3, PSA 152.57, QED 0.43
Compound (SMILES): COc1ccccc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: JMZBDXCPYBTTHJ-FSJBWODESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.39, ALogP 4.13, HBA 6, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): CO/N=C(/C)c1ccc(CC#N)s1
InChIKey: SOUFFSDRIPGARF-XFFZJAGNSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 194.26, ALogP 2.18, HBA 4, HBD 0, PSA 45.38, QED 0.55
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: ILDQEXUKJZZGII-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.42, ALogP 2.47, HBA 7, HBD 1, PSA 71.87, QED 0.64
Compound (SMILES): CN(C)Cc1c(C(=O)N/N=C/C2CC=CCC2)nnn1-c1nonc1N
InChIKey: JQTKQIXUNBHWJQ-CAOOACKPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 0.37, HBA 10, HBD 2, PSA 140.35, QED 0.43
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccncc1
InChIKey: XAOBVVKZWPXIHK-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.26, ALogP 0.39, HBA 8, HBD 1, PSA 128.2, QED 0.48
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: CUXDVNJSDGYRNJ-UFFVCSGVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.43, ALogP 3.26, HBA 3, HBD 2, PSA 41.35, QED 0.44
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c1
InChIKey: ORNPFOOABFGRPH-DJKKODMXSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.42, ALogP 1.73, HBA 11, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1O
InChIKey: AYILCHXFOUWIBL-YBFXNURJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.34, ALogP 2.43, HBA 6, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): CCCCC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: JILUSASYHYQUNC-MDWZMJQESA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 281.41, ALogP 2.86, HBA 5, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12
InChIKey: WZWIBFRELVHJMP-WQLSENKSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.22, ALogP 2.72, HBA 6, HBD 0, PSA 60.4, QED 0.54
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1\CCCCc2ccccc21
InChIKey: HRCGFEBEDZVSPV-HEHNFIMWSA-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 338.41, ALogP 3.32, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(Br)c1O
InChIKey: VANNOQIAVNYVHP-DJKKODMXSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 435.3, ALogP 3.5, HBA 8, HBD 2, PSA 81.76, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1
InChIKey: KJVZQBPFMPUQEW-GIJQJNRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.21, ALogP 3.58, HBA 4, HBD 2, PSA 70.92, QED 0.48