lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1nn[nH]n1
InChIKey: RXAQBRYTDLSDIJ-NTUHNPAUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.27, ALogP 1.15, HBA 7, HBD 2, PSA 104.87, QED 0.69
Compound (SMILES): COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC
InChIKey: DIFTYWFUHVLWNQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.24, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/NC(N)=S)=C1O
InChIKey: LDHVPJUNVMYGKG-CNHKJKLMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.38, ALogP 2.05, HBA 6, HBD 3, PSA 110.08, QED 0.33
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: YKEKJPVHSBZHFL-GIJQJNRQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 1.98, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(Br)cc2)c1
InChIKey: AVYPWHNNJIRTFN-FYJGNVAPSA-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 494.44, ALogP 3.91, HBA 7, HBD 1, PSA 80.45, QED 0.4
Compound (SMILES): CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12
InChIKey: YNVOFVVOTHCGJD-OQLLNIDSSA-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 380.43, ALogP 1.87, HBA 7, HBD 0, PSA 73.8, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2CC=CCC2)c1
InChIKey: WCYAIURDYHCKOE-SFQUDFHCSA-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 366.51, ALogP 2.57, HBA 4, HBD 2, PSA 73.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1
InChIKey: NPJHYVAHWILMDP-QOCHGBHMSA-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 353.49, ALogP 4.34, HBA 3, HBD 2, PSA 45.65, QED 0.64
Compound (SMILES): COCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccnc1
InChIKey: BIWRARHVOZJWIM-JZJYNLBNSA-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 390.31, ALogP 4.25, HBA 5, HBD 0, PSA 39.41, QED 0.65
Compound (SMILES): CCCCCCC/C(C)=N/NC(=O)CC(=O)NCCc1ccccc1
InChIKey: ZTLTUVJAGMOHML-OQKWZONESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.49, ALogP 3.59, HBA 3, HBD 2, PSA 70.56, QED 0.26
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(C)cc1
InChIKey: JVZFFWGDNCFCIS-UKTHLTGXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.28, ALogP 0.7, HBA 8, HBD 1, PSA 128.2, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C2Nc3ccc(/C(C)=N/NC(=O)C(OC)c4ccccc4)cc3C3C=CCC32)cc1
InChIKey: BKAIZLBGUQUUEI-HNSNBQBZSA-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 509.61, ALogP 5.53, HBA 6, HBD 2, PSA 89.02, QED 0.19
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: IOCGUKOUGPGNMV-UDWIEESQSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.4, ALogP 2.9, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): COC(=O)/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O
InChIKey: QLWYDLVNQHQISZ-YIXNDCTNSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.43, ALogP -0.61, HBA 8, HBD 0, PSA 101.63, QED 0.64
Compound (SMILES): CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: VYAOOOPDXHONER-RCCKNPSSSA-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 308.43, ALogP 3.36, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): CCOC(=O)C(=N/O)/C(C)=N/NC(C)=O
InChIKey: XTMPHQKXTZYSCY-TWHYHQCRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.21, ALogP -0.11, HBA 6, HBD 2, PSA 100.35, QED 0.3
Compound (SMILES): Cc1c(NC2=CC(=O)CC(C)(C)C2)ccc([N+](=O)[O-])c1C
InChIKey: QJKHGXGCVZOELD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.35, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1
InChIKey: HKUYDSYFHQFQOK-UBKPWBPPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.14, ALogP 3.53, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: VIPPXOKBHLPGHE-VULFUBBASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.95, ALogP 5.02, HBA 8, HBD 1, PSA 73.78, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1
InChIKey: RDCSKINXPSIXCK-AJBULDERSA-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 475.55, ALogP 5.21, HBA 6, HBD 1, PSA 79.18, QED 0.29
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2)n1
InChIKey: AYTYJXVNZZYPMI-NTEUORMPSA-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 226.28, ALogP 2.54, HBA 4, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): CCC1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: OLXFRYCORSVBQP-XDOYNYLZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 414.53, ALogP 3.2, HBA 5, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): Oc1nncc(N/N=C\c2ccncc2)c1Cl
InChIKey: JUXNYQBOUPTYRJ-ACAGNQJTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.66, ALogP 1.68, HBA 6, HBD 2, PSA 83.29, QED 0.64
Compound (SMILES): CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: QPNATJLXVLEULU-JZJYNLBNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 1.68, HBA 7, HBD 0, PSA 95.03, QED 0.52
Compound (SMILES): COc1ccc(C/N=C\c2c(O)[nH]c3ccccc23)cc1
InChIKey: FQMWFLQACHRCLT-WQRHYEAKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 3.5, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: DDTSGEAYBAKTKP-UFFVCSGVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 377.51, ALogP 4.4, HBA 6, HBD 0, PSA 72.8, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIKey: MPJBPWFCWDGQDX-OVCLIPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.34, ALogP 1.83, HBA 8, HBD 2, PSA 165.04, QED 0.44
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: WAIOMIGUMKFHBV-TURZUDJPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 569.71, ALogP 3.03, HBA 8, HBD 2, PSA 104.73, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1
InChIKey: JZTNZQNWWWYNIH-YSURURNPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.36, ALogP 3.88, HBA 4, HBD 1, PSA 59.92, QED 0.4
Compound (SMILES): CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1
InChIKey: MMZJENFLNKIQJL-DJKKODMXSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 91680 nM (pChEMBL 4.038000106811523)
Descriptors: MW 348.37, ALogP 2.93, HBA 7, HBD 4, PSA 119.31, QED 0.33
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2nccnc12
InChIKey: DSOZIFRJKPWNTI-VXLYETTFSA-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 288.31, ALogP 2.95, HBA 5, HBD 2, PSA 78.85, QED 0.45
Compound (SMILES): O=C(Cn1cncn1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: XATIRSXRTZVQLA-YIXHJXPBSA-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 290.24, ALogP 0.04, HBA 8, HBD 2, PSA 135.54, QED 0.45
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccc(Cl)cc1)=C\c1ccco1
InChIKey: KZFXDCIAPZVLPN-SLCIPMMZSA-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 344.83, ALogP 4.42, HBA 6, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccccc1Cl
InChIKey: YBOPKSXAQGYWPU-OVCLIPMQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.68, ALogP 3.85, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C(O)c2ccccc2)c(O)c1
InChIKey: DEFGWURODWIORY-WOJGMQOQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.34, ALogP 1.97, HBA 5, HBD 3, PSA 91.15, QED 0.56
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OCC
InChIKey: QWBYIFKFBMRIBP-CPNJWEJPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.43, ALogP 2.42, HBA 5, HBD 1, PSA 63.16, QED 0.59
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccc2ccccc12
InChIKey: MUEJPLOMHIPDET-FYJGNVAPSA-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 329.43, ALogP 4.87, HBA 4, HBD 1, PSA 30.18, QED 0.42
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2cccc(O)c2)c1
InChIKey: FLDNJAIKKISQOB-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)CCC1
InChIKey: ONVAZOFSMZWKGM-LICLKQGHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.36, ALogP 4.43, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): CCO/C(O)=C\C1=Nc2nonc2NC(=O)C1
InChIKey: JNDQGKCIABSTFJ-DAXSKMNVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.2, ALogP 0.92, HBA 7, HBD 2, PSA 109.84, QED 0.76
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1OC.O=S(=O)(O)O
InChIKey: GVCIXEIHDAUBCZ-NWBUNABESA-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 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1
InChIKey: AZPJXZMRNIYUPF-OQLLNIDSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.3, ALogP 1, HBA 6, HBD 0, PSA 55.54, QED 0.77
Compound (SMILES): FC(F)Oc1ccc(/C=N/n2c(S)nnc2Cc2ccc(Br)cc2)cc1
InChIKey: MTOLHBJBDYZERN-UFFVCSGVSA-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 439.29, ALogP 4.4, HBA 6, HBD 1, PSA 52.3, QED 0.46
Compound (SMILES): CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccc(Br)cc1)OCO2
InChIKey: IEVHODFYIVWABZ-WYMPLXKRSA-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 490.35, ALogP 3.36, HBA 6, HBD 1, PSA 89.46, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)[nH]n1
InChIKey: GQZKTKKWWAKNBL-VCHYOVAHSA-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 322.37, ALogP 2.28, HBA 5, HBD 2, PSA 87.96, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: DSFSBDBVZWPZRD-LICLKQGHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.29, ALogP 1.96, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2CC(=O)C=C(Nc3ccccc3N)C2)cc1
InChIKey: BSMPRRPYVUPRQQ-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.42, ALogP 3.78, HBA 4, HBD 2, PSA 58.36, QED 0.84
Compound (SMILES): COc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(O)c1
InChIKey: MKWJEACOGUULPU-LZYBPNLTSA-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 267.29, ALogP 3.03, HBA 4, HBD 2, PSA 70.5, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIKey: PYAMNADAQIAPDC-WSDLNYQXSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.94, QED 0.23
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: GFXCXLANLQRORB-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.34, ALogP 1.54, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CN(C(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccccc1
InChIKey: NBFUTRHFZTUZSC-VULFUBBASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.31, ALogP 4.27, HBA 4, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): Oc1c(/C=N/c2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-RGVLZGJSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nc3ccccc3n3cnnc23)cc1OC
InChIKey: FARMJBPCTNAMEC-WSDLNYQXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.39, ALogP 3.13, HBA 8, HBD 1, PSA 85.93, QED 0.43
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(-c3ccccc3)cc2)ccc1Cl
InChIKey: RGQSZFCJTLRELQ-LPYMAVHISA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.81, ALogP 5.15, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)cc(OC)c1OC
InChIKey: CCHKFOOWXZJJFO-CAOOACKPSA-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 364.45, ALogP 3.21, HBA 9, HBD 1, PSA 88.76, QED 0.46
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)ccc1O
InChIKey: XVECQKMCZFPVPQ-VULFUBBASA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.45, ALogP 4.17, HBA 6, HBD 2, PSA 96.7, QED 0.37
Compound (SMILES): CCCN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1
InChIKey: XIPLLUYGFSZHEW-VKFLULKFSA-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 323.42, ALogP 4.1, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O
InChIKey: UZHRZEMHYLDVFA-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.31, ALogP 2.08, HBA 7, HBD 2, PSA 123.29, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccco1
InChIKey: CATWVIZUGQQYCZ-PBEGFQAWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 2, PSA 88.82, QED 0.65
Compound (SMILES): CCOc1ccc(/C=N/NC(=S)NC2CC3C=CC2C3)cc1
InChIKey: ZSJAPTMTLGZVLC-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.44, ALogP 2.85, HBA 3, HBD 2, PSA 45.65, QED 0.38
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C
InChIKey: VXHDIPBISFRJKK-CXUHLZMHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.81, ALogP 3.63, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)[nH]n1
InChIKey: SAGUFNOYZLINCE-ZCPHBQKFSA-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 310.39, ALogP 2.81, HBA 6, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccncc2)c2ccccc2n1
InChIKey: KXUNGBBWMUFRRP-YBFXNURJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.33, ALogP 2.7, HBA 4, HBD 1, PSA 67.24, QED 0.6
Compound (SMILES): O=C(O/N=C/c1cccc([N+](=O)[O-])c1)C1CC1
InChIKey: IPKWZAYYRGUZMQ-KPKJPENVSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 234.21, ALogP 1.88, HBA 5, HBD 0, PSA 81.8, QED 0.34
Compound (SMILES): Cc1nnc(N/N=C/c2ccco2)n1N
InChIKey: AUOBAUTVMOQJMR-BJMVGYQFSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.21, ALogP 0.34, HBA 7, HBD 2, PSA 94.26, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O
InChIKey: KXVREXUAKZRPPC-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.33, ALogP 2.96, HBA 5, HBD 2, PSA 83.91, QED 0.66
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O
InChIKey: AHZAJUMYTRKYHO-CNHKJKLMSA-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 334.38, ALogP 2.05, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1
InChIKey: GDLCVHQYYBYWEF-SRZZPIQSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.68, ALogP 4.96, HBA 3, HBD 1, PSA 50.69, QED 0.42
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1c(F)cccc1Cl
InChIKey: MCAZPIOGYKRBGC-GIDUJCDVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.69, ALogP 1.6, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccncc1
InChIKey: FHNIICXOEQWYNK-LDADJPATSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.41, ALogP 2.22, HBA 7, HBD 1, PSA 117.8, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)CCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: CFALMBHBABABNG-QRVIBDJDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.29, ALogP 3.58, HBA 3, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccccc1
InChIKey: PSLCBQSLEJSYKE-CXUHLZMHSA-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 272.3, ALogP 2.96, HBA 4, HBD 2, PSA 74.68, QED 0.66
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: VCWSBOYDLOTCCC-RIYZIHGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/Nc1nccnc1Cl
InChIKey: SKFXGBGSVNETSS-VIZOYTHASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.67, ALogP 2.48, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccc(COc2ccccc2)cc1
InChIKey: RCGUBUHAAHJUQJ-LSDHQDQOSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.4, ALogP 3.95, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: FTXDWPWWANNCPL-HZHRSRAPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 452.49, ALogP 2.94, HBA 6, HBD 1, PSA 121.98, QED 0.3
Compound (SMILES): C/C1=C\CCC2C(/C=C(\C)CC1)OC(=O)C2CN1CCCCC1
InChIKey: BYFVAWVWHDPHGP-HLVCTGTRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.47, ALogP 4.1, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COc1cc(/N=C/c2c(CO)cnc(C)c2O)cc(OC)c1OC
InChIKey: PSIRHOWWDLODMR-UFWORHAWSA-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 = 3635 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.36, ALogP 2.36, HBA 7, HBD 2, PSA 93.4, QED 0.79
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C1\C(=O)N(C)c2ccccc21
InChIKey: RFJNTGWZHULESU-SILNSSARSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.34, ALogP 1.93, HBA 5, HBD 0, PSA 67.56, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIKey: YPUUDRCRVDHCKA-VCHYOVAHSA-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 360.21, ALogP 2.85, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O
InChIKey: MVTPRRVVBKTNHH-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.43, ALogP 3, HBA 4, HBD 3, PSA 82.95, QED 0.58
Compound (SMILES): CC1(C)CC2CC(C)(CN2/C=N/c2sc3c(c2C#N)CC(C)(C)NC3(C)C)C1
InChIKey: KOPQVOOZGXDPKL-AFUMVMLFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.62, ALogP 5.34, HBA 4, HBD 1, PSA 51.42, QED 0.54
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1/C=C(C)CC1
InChIKey: VMITVHLGCZDHNZ-FOWTUZBSSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 274.32, ALogP 2.29, HBA 4, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O/N=C1/CCc2cccc3cccc1c23
InChIKey: SISYPSBCTFXOQQ-OWBHPGMISA-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 197.24, ALogP 2.96, HBA 2, HBD 1, PSA 32.59, QED 0.51
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IQYODERPOOIHFO-XDHOZWIPSA-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 316.79, ALogP 3.7, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1ccccc1-c1cnnc(N/N=C/c2ccc(-c3cccc(Br)c3)o2)n1
InChIKey: RCFJOTXEXWEBHO-FSJBWODESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.3, ALogP 5.02, HBA 7, HBD 1, PSA 85.43, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: INTFNAOTAHTHOX-OVCLIPMQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.27, ALogP 2.62, HBA 6, HBD 3, PSA 116.44, QED 0.39
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(Cl)nc3ccccc23)cc1
InChIKey: JMOVBXPAWPPNLK-GIJQJNRQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): CCCNc1c(NC(=O)c2cccs2)c(=O)oc2ccccc12
InChIKey: GUUGLKSHMITYNG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.39, ALogP 3.93, HBA 5, HBD 2, PSA 71.34, QED 0.7
Compound (SMILES): COC(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: YTLAJGMQIXUKIV-FRKPEAEDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.14, ALogP 3.94, HBA 4, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIKey: IXMFDGKJBVOJRF-AUEPDCJTSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.14, ALogP 5.58, HBA 4, HBD 2, PSA 74.83, QED 0.29
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O
InChIKey: GZRLBTMNMOUIPL-WYMPLXKRSA-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 411.43, ALogP 3.72, HBA 6, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1ccncc1
InChIKey: KNMLUVMHXDVGLJ-QGMBQPNBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.07, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)o1
InChIKey: YMIVUKFBGBRZQS-CIAFOILYSA-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 399.24, ALogP 4.39, HBA 4, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1
InChIKey: HWKSRYZZIQPFOK-CSKARUKUSA-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 314.18, ALogP 4.93, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIKey: RYVRPCQNGCQISY-HPNDGRJYSA-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 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57