lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC/N=c1\scc(C)n1/N=C/C1CC2C=CC1C2
InChIKey: IDJTWRTXRPZMFC-BULSJCKZSA-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 291.42, ALogP 2.45, HBA 5, HBD 0, PSA 38.88, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1
InChIKey: OPIWRPCGUPLKMV-WOJGMQOQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.41, ALogP 2.4, HBA 5, HBD 1, PSA 84.83, QED 0.51
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccco1
InChIKey: YETFLGFRRDFGOF-JJFYIABZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 2.97, HBA 7, HBD 1, PSA 103.02, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)COc1ccc2ccccc2c1)C(=O)N/N=C/C=C/c1ccccc1
InChIKey: XPOMMMRJNRNXPE-JOARMNLUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 4.17, HBA 4, HBD 2, PSA 79.79, QED 0.4
Compound (SMILES): COc1ccc(Br)c(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1
InChIKey: ARCOQVXHCNOVPV-ZVHZXABRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.31, ALogP 4.65, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): O=C(CO/N=C/c1ccccc1OC(F)F)NCc1cccs1
InChIKey: VSICFUVRFHDXRY-UFWORHAWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71470 nM (pChEMBL 4.145999908447266)
Descriptors: MW 340.35, ALogP 3.02, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CC(C)OC(C)C1
InChIKey: JCHMFMSWRWHRFI-HMMYKYKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.27, ALogP 3.39, HBA 5, HBD 1, PSA 63.16, QED 0.38
Compound (SMILES): CN1CCN(CC(=O)N/N=C/c2ccc(F)c(F)c2)CC1
InChIKey: OFDMCLUZLXSPPM-RQZCQDPDSA-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 296.32, ALogP 0.66, HBA 4, HBD 1, PSA 47.94, QED 0.66
Compound (SMILES): Cc1nnc(N/N=C/c2ccccc2C(F)(F)F)n1N.Cl
InChIKey: VRWZIPKFDOTCNE-FPUQOWELSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.25, ALogP 1.77, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1
InChIKey: YHKLKTAMCBTZDM-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.24, ALogP 1.78, HBA 5, HBD 1, PSA 79.19, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1
InChIKey: WGHYNHCEKMDGHV-CAOOACKPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.28, ALogP 2.73, HBA 5, HBD 0, PSA 56.21, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(OC)c1
InChIKey: PXCBOEGTVNOJJC-WGOQTCKBSA-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 411.46, ALogP 4.68, HBA 5, HBD 1, PSA 72.81, QED 0.37
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(C)cn3)c2O)cc1
InChIKey: OGWAHNGRDCFQNI-RGVLZGJSSA-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 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1cccnc1)CCCC3
InChIKey: AHKLGQGLLNMKCB-DJKKODMXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 2.61, HBA 6, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): CC1(C)Cc2ccccc2C(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1
InChIKey: VNCMMMOEKHILMX-XDHOZWIPSA-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 322.37, ALogP 3.3, HBA 5, HBD 1, PSA 79.89, QED 0.53
Compound (SMILES): COCc1n[nH]c(O)c1/C=N/c1ccc(OC(F)(F)F)cc1
InChIKey: ICRCVLPUQKPLAL-UBKPWBPPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.25, ALogP 2.91, HBA 5, HBD 2, PSA 79.73, QED 0.83
Compound (SMILES): C/C(=N\N1CCN(c2ccccc2)CC1)c1ccncc1
InChIKey: DDYNGXWHGOBMHI-XDJHFCHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.38, ALogP 2.63, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=C(N/N=C\c1cccc(Br)c1)c1ccccc1-n1cccc1
InChIKey: UZACUIRIYIXKGF-MOSHPQCFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.23, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.55
Compound (SMILES): CCOC(=O)c1ccccc1OCc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC
InChIKey: RICZBXOIZLHGBA-CVKSISIWSA-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 433.46, ALogP 3.61, HBA 7, HBD 1, PSA 99.11, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccc(C)cc1
InChIKey: PSLQAFPMZYDFSI-ZXVVBBHZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.49, ALogP 3.78, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: GGZBHXWBYUNAGO-XYGWBWBKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 4.47, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccco1
InChIKey: LJGHFPFKAMITLB-OVVQPSECSA-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 505.58, ALogP 4.12, HBA 11, HBD 1, PSA 118.21, QED 0.21
Compound (SMILES): Clc1ccccc1/C=N/Nc1cc(N2CCOCC2)ncn1
InChIKey: NRBHOLRPRNTUGH-VXLYETTFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)c1ccc2c(c1)OCO2
InChIKey: UVDLSJWAMABVIP-CAOOACKPSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 286.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc(Cl)s2)c1C
InChIKey: NQIKZDBIBZTCTC-LHHJGKSTSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.82, ALogP 3.84, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1cccc(F)c1
InChIKey: BWYSPOTUNIDDMX-QGMBQPNBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2
InChIKey: TVBVWQBKHMVVAE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.34, ALogP 3.53, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1
InChIKey: BUYOQGRSIDBFIM-WOJGMQOQSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 311.34, ALogP 1.66, HBA 4, HBD 3, PSA 90.79, QED 0.58
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2)n1
InChIKey: CXEWVMMISKHAMP-MHWRWJLKSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  77230 nM (pChEMBL 4.111999988555908)
Descriptors: MW 286.33, ALogP 1.75, HBA 5, HBD 2, PSA 79.51, QED 0.65
Compound (SMILES): N#CCC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1
InChIKey: IDGAITUTOFJLFJ-XMBZDNCSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.36, ALogP 3.14, HBA 4, HBD 1, PSA 74.48, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC(=O)N(c2ccccc2)C1
InChIKey: OYNCGJBHRQUBMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 1.78, HBA 4, HBD 1, PSA 74.91, QED 0.69
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
InChIKey: IXFONXZYRIFFCQ-XDHOZWIPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.4, ALogP 1.76, HBA 5, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)o1
InChIKey: AHWRWWUIZIZDOP-CAOOACKPSA-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 288.37, ALogP 3.38, HBA 4, HBD 1, PSA 68.59, QED 0.88
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: GJKZPKJDAMSKJO-VCHYOVAHSA-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 322.32, ALogP 2.85, HBA 5, HBD 1, PSA 89.53, QED 0.45
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/NC(N)=O
InChIKey: HQKDSIAPCKVYAY-AWNIVKPZSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 241.68, ALogP 1.74, HBA 3, HBD 2, PSA 76.71, QED 0.62
Compound (SMILES): Cc1cc(C)n(/N=C\c2c(O)ccc3ccccc23)c(=O)c1C(N)=O
InChIKey: LQPFHENLTRTCEW-FBHDLOMBSA-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 335.36, ALogP 2.31, HBA 5, HBD 2, PSA 97.68, QED 0.72
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIKey: LTZDOVWWBKCKDJ-SAPNQHFASA-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 390.47, ALogP 3.11, HBA 7, HBD 1, PSA 101.77, QED 0.31
Compound (SMILES): Cc1c(N/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: UHMLMCVLLPYVOJ-CMDGGOBGSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.29, ALogP 2.54, HBA 5, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): COc1ccc(C2CC2/C(=N/OC(=O)c2cccs2)c2ccccc2)cc1
InChIKey: JSQYHPONISJPOF-XTQSDGFTSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 5.12, HBA 5, HBD 0, PSA 47.89, QED 0.34
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OYSNDVMJHSZSPR-OVCLIPMQSA-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 298.26, ALogP 2.09, HBA 7, HBD 0, PSA 103.53, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Nc3ccccc3)CC2)=C(O)C1
InChIKey: AUGLCMUZRZZXTB-HZHRSRAPSA-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 383.49, ALogP 4.2, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): N#CCCn1cc(/C=N/O)c(-c2ccc(F)cc2)n1
InChIKey: WMIJMOCEQSMYED-LZYBPNLTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.26, ALogP 2.41, HBA 5, HBD 1, PSA 74.2, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1ccccc1OC
InChIKey: WGZOZPXEJXCWTM-MDZDMXLPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.27, ALogP 2.08, HBA 5, HBD 1, PSA 71.35, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1
InChIKey: ZZYZMLOFCKADHN-ZVHZXABRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 4.09, HBA 5, HBD 1, PSA 69.15, QED 0.53
Compound (SMILES): C/C(CCc1ccco1)=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1
InChIKey: AQZVAOJQEYDGCT-BKUYFWCQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.28, ALogP 3.89, HBA 4, HBD 2, PSA 83.7, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: JDPDYEUXTXJCII-BRJLIKDPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.32, ALogP 4.04, HBA 5, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)Cc1csc(N)n1
InChIKey: ZWUNTRAJXPORAK-SRZZPIQSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.47, ALogP 1.85, HBA 7, HBD 3, PSA 112.71, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1cccnc1
InChIKey: QBFQUMYDSJOLJZ-CIAFOILYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 2.71, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccn1
InChIKey: PXHWLFYVHJEVEG-YDZHTSKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.45, ALogP 1.42, HBA 11, HBD 2, PSA 153.24, QED 0.33
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIKey: AAKUPJTYLNKERK-ACAGNQJTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7718.77 nM (pChEMBL 5.110000133514404)
Descriptors: MW 276.25, ALogP -0.33, HBA 6, HBD 4, PSA 123.38, QED 0.45
Compound (SMILES): C=CCN1C(=O)C(CC(=O)NCC)S/C1=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: LKQITTCRZGCEME-MNDPQUGUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 0.98, HBA 6, HBD 2, PSA 121.93, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VLESWIDJPTUQSE-DJKKODMXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.3, ALogP 1.61, HBA 5, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIKey: ZKDMDXJVMLGCDY-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.81, ALogP 4.68, HBA 6, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)o1
InChIKey: LFTIXZZEYOCEIE-VULFUBBASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.43, ALogP 5.83, HBA 6, HBD 1, PSA 110.88, QED 0.21
Compound (SMILES): C/C(=N\OC(=O)c1ccc(C)cc1)c1sc(C)nc1C
InChIKey: LBYAKKXSCLOQGJ-GZTJUZNOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.37, ALogP 3.65, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): Cl.N/N=c1\sc2ccccc2n1-c1ccccc1
InChIKey: JLSWXDZZMKKRNZ-ZDCVYKBASA-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 241.32, ALogP 2.47, HBA 4, HBD 1, PSA 43.31, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(/C=N\NC(N)=O)cc1
InChIKey: XPPDVSPFQAFILG-ZROIWOOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 1.53, HBA 3, HBD 2, PSA 70.72, QED 0.6
Compound (SMILES): O=C(CCNc1nnc(O)nc1O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: UILKIXZJDRIQCS-FBCYGCLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.29, ALogP 1.25, HBA 8, HBD 4, PSA 132.62, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2ccco2)s1
InChIKey: BFNLXLZZCQQJNX-VCHYOVAHSA-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 369.41, ALogP 2.38, HBA 7, HBD 2, PSA 109.48, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WRBISAJXHGRSOW-HKWRFOASSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.77, ALogP 3.46, HBA 7, HBD 1, PSA 110.9, QED 0.2
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc[nH]n1
InChIKey: RXWXVIDUNFJRST-LZYBPNLTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.27, ALogP 1.65, HBA 3, HBD 3, PSA 85.93, QED 0.49
Compound (SMILES): O=C(N/N=C/c1c[nH]nc1-c1ccccc1)c1ccco1
InChIKey: PDNRWPPOOJTTQC-LICLKQGHSA-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 280.29, ALogP 2.43, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIKey: OVZLWNDXQUMBSQ-ZVHZXABRSA-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 474.54, ALogP 1.37, HBA 7, HBD 2, PSA 126.4, QED 0.42
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1
InChIKey: IKGXJHKXTLWVOZ-LICLKQGHSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.34, ALogP 1.74, HBA 5, HBD 1, PSA 68.51, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cn(C)c3ccccc23)cc1
InChIKey: UXLOQSCQCPBJMY-RGVLZGJSSA-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 321.38, ALogP 3.02, HBA 4, HBD 1, PSA 55.62, QED 0.58
Compound (SMILES): C/C(=N\NC(N)=O)c1c(F)cccc1F
InChIKey: YQJNGNICIQJQTN-WLRTZDKTSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 213.19, ALogP 1.36, HBA 2, HBD 2, PSA 67.48, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(C)cc2)cc1
InChIKey: BEJBDDYJERUALW-JFLMPSFJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.57, ALogP 4.49, HBA 7, HBD 2, PSA 109.47, QED 0.22
Compound (SMILES): O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1
InChIKey: VLQNZIASLKHEBL-UUYOSTAYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.44, ALogP 1.99, HBA 6, HBD 3, PSA 129.87, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3cccc(C)n3)c2O)cc1
InChIKey: PQUOYTXVYPIMCO-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): C/C(=N\NC(=O)Cc1c(C)n[nH]c1O)c1ccc2ccccc2c1
InChIKey: FRTQJQBGMVOXDM-YBFXNURJSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 322.37, ALogP 2.66, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): CCOC(=O)C1=c2/c(=C/c3ccccc3OC)c(N)c(C#N)n2C(=O)C(c2ccccc2OC)S1
InChIKey: RWTDXWZVLSTIIP-GHRIWEEISA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.55, ALogP 2.59, HBA 9, HBD 1, PSA 116.57, QED 0.53
Compound (SMILES): COc1cc(C2/C(=C(\O)OC(C)C)C(C)=Nc3nc(O)nc(O)c32)ccc1O
InChIKey: RNXMOROYCANKTQ-QGOAFFKASA-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 387.39, ALogP 3.03, HBA 9, HBD 4, PSA 137.52, QED 0.59
Compound (SMILES): Brc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1
InChIKey: OWJQEZCCOFTTTF-BUVRLJJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.39, ALogP 5.23, HBA 4, HBD 0, PSA 18.84, QED 0.52
Compound (SMILES): CCCNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12
InChIKey: HPTXRCYDASIAJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.57, ALogP 5.46, HBA 5, HBD 2, PSA 88.41, QED 0.48
Compound (SMILES): CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1
InChIKey: MQXWPMOBHQZPPC-DRMWGEEFSA-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 379.46, ALogP 2.93, HBA 4, HBD 2, PSA 79.79, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)C(=O)C1
InChIKey: MOLZAEJRZIGENP-WYMPLXKRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.49, ALogP 4.24, HBA 7, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C2/SCC(=O)N2Cc2ccco2)cc1
InChIKey: QRGIPWJVKRXBCS-HTXNQAPBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 2.13, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)s2)cc1
InChIKey: DLINWODEDCCBKT-LSHDLFTRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 3.84, HBA 9, HBD 2, PSA 113.77, QED 0.24
Compound (SMILES): Brc1cccc(/C=N/Nc2nn[nH]n2)c1
InChIKey: BBARPVLVHBRUQU-BJMVGYQFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.09, ALogP 1.41, HBA 5, HBD 2, PSA 78.85, QED 0.65
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCC1
InChIKey: YXPDFAFPZIGYMO-JMIUGGIZSA-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 = 29589 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 1, PSA 74.91, QED 0.5
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C
InChIKey: QTSVQALGZFVMQR-PCLIKHOPSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 502.59, ALogP 2.1, HBA 7, HBD 1, PSA 117.61, QED 0.39
Compound (SMILES): CCC(C(=O)N/N=C/c1cccnc1)c1ccccc1
InChIKey: KSOTWIHEFWUOGI-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CC12CCC(C/C1=N\OC(=O)c1ccc(F)cc1)C2(C)C
InChIKey: PQAMVPPCXDLVCM-XMHGGMMESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.35, ALogP 4.18, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC#N
InChIKey: WUYKPTOMTRAYQE-MHWRWJLKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.32, ALogP 1.8, HBA 6, HBD 1, PSA 111.63, QED 0.47
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: KYQYSANJUCXXCA-AWQFTUOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccccc1
InChIKey: ATYUKSWTBAFSEH-SFQUDFHCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.42, ALogP 3.21, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CCC(CC)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1CCc1ccc(OC)cc1
InChIKey: OHCPHPSIMRFATG-MRCUWXFGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.59, ALogP 2.77, HBA 5, HBD 0, PSA 76.04, QED 0.67
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NOVZWQGIDFGIBN-XTQSDGFTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.58, ALogP 2.93, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O
InChIKey: SZFNAVUDFZIQHN-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.36, ALogP 0.95, HBA 6, HBD 3, PSA 112.91, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/O)cc1
InChIKey: DHNWBEYWLRLFHM-FMIVXFBMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192.26, ALogP 2.34, HBA 3, HBD 1, PSA 35.83, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: URJCSJXMVIXOFD-OEAKJJBVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23