lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccccc1F
InChIKey: OOOPJBGWVZLURR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 3.15, HBA 3, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): COc1ccc(CCN(Cc2cc3ccc(C)cc3n3nnnc23)C(C)=O)cc1OC
InChIKey: AHWGWSLGTZDASF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.49, ALogP 3.19, HBA 7, HBD 0, PSA 81.85, QED 0.46
Compound (SMILES): Fc1ccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)cc1
InChIKey: YLDLLMKSDOSXMN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.38, ALogP 3.37, HBA 5, HBD 0, PSA 43.07, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(C)cc3)CC2)cc1
InChIKey: HNZRVUPJMATSNB-QUMQEAAQSA-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 388.51, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: RNYBDEVQQHXODZ-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.5, ALogP 3.86, HBA 7, HBD 2, PSA 123.94, QED 0.38
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: BSAKFCZRXLLAEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.38, ALogP 3.46, HBA 5, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIKey: YMBZDMAJMLMFBD-CMDGGOBGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.37, ALogP 2.65, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21
InChIKey: JMDYYCXLFUZLNQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 324.43, ALogP 3.35, HBA 5, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): COc1ccc(C(C)NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: SDIVMSVENIHGNL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.79, ALogP 3.51, HBA 5, HBD 1, PSA 90.7, QED 0.6
Compound (SMILES): COc1ccc(/N=[N+](/[O-])c2ccc(OC)cc2)cc1
InChIKey: KAEZRSFWWCTVNP-FOCLMDBBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.28, ALogP 3.63, HBA 4, HBD 0, PSA 56.89, QED 0.48
Compound (SMILES): CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JVRGNBYOTYXEBM-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.27, ALogP 4.87, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1C
InChIKey: VXULJZLAVHMYGR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.45, ALogP 3.15, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3cn4ccsc4n3)ccc21
InChIKey: NTYCYEMPFQBVAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.51, ALogP 4.25, HBA 7, HBD 1, PSA 77.63, QED 0.41
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIKey: BAAFYIGVLKZDFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.31, ALogP 3.75, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1
InChIKey: JUQKGIKRKGDJLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.38, ALogP 1.74, HBA 6, HBD 3, PSA 123.19, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccncc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21
InChIKey: LFGAPLNFTVAYMR-UNOMPAQXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.39, ALogP 3.47, HBA 6, HBD 0, PSA 82.56, QED 0.51
Compound (SMILES): CCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F
InChIKey: OIHKLMJJAUUSMI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.43, ALogP 3.56, HBA 6, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: CLCLATSFTLZCMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.53, ALogP 3.45, HBA 6, HBD 1, PSA 45.17, QED 0.73
Compound (SMILES): O=c1[nH][nH]c(=S)n1C1CCCCC1
InChIKey: XLRPFBACBJJYFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.28, ALogP 1.74, HBA 3, HBD 2, PSA 53.58, QED 0.68
Compound (SMILES): CC(C)=CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIKey: DDTPGTWKFAPXJW-LBPRGKRZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.48, ALogP 4.35, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: HALDNGRQEBBUSK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.46, ALogP 3.21, HBA 6, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: HSLCNXOIWZILLM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1768 nM (pChEMBL 5.75)
Descriptors: MW 368.41, ALogP 3.13, HBA 5, HBD 0, PSA 76.57, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(F)cc1
InChIKey: LANCQLMYCLGXFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 3.42, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cl.c1ccc2c(NCC3CCCO3)nc(N3CCCCC3)nc2c1
InChIKey: ALCFBRSTWASMBX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.42, ALogP 3.21, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: QPMJBKGAZCBRPF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.01, ALogP 4.19, HBA 6, HBD 1, PSA 92.26, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccn(Cc2ccccc2)c1=O
InChIKey: JAXWPSBVRIBOJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.33, ALogP 3.43, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: QPHMOJIRVMWBBS-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.4, ALogP 2.7, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)c4ccc(O)cc4)o3)c3ccccc3n2)cc1OC
InChIKey: NEPRUEYVUDYLPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.48, ALogP 5.03, HBA 9, HBD 1, PSA 116.8, QED 0.32
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1
InChIKey: LUHVWPYPTCDYKU-XNTDXEJSSA-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 455.61, ALogP 3.88, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): COCCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIKey: VNQQMCHWWLGWRY-XDHOZWIPSA-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 388.43, ALogP 3.09, HBA 7, HBD 0, PSA 90.03, QED 0.25
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: IWHMOIPDZWCRIU-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 1.64, HBA 5, HBD 2, PSA 105.23, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(C)c1
InChIKey: VCERAGQXISOSRE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.83, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(CNCc1ccccn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: XQPBXENYDPYWAI-UHFFFAOYSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 394.4, ALogP 2.67, HBA 5, HBD 2, PSA 66.49, QED 0.79
Compound (SMILES): N#C/C(=C\c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(N)=O
InChIKey: IVRYCMIRGOUALI-LFYBBSHMSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9111 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.65, ALogP 4.62, HBA 3, HBD 1, PSA 76.11, QED 0.61
Compound (SMILES): Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1
InChIKey: XSWVBZHBJKXQMC-UHFFFAOYSA-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 289.55, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): Fc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1
InChIKey: VXVGANJCDDDWQK-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.36, ALogP 3.1, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C
InChIKey: BGXBSWUCCSBLAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.58, ALogP 6.4, HBA 5, HBD 2, PSA 75.95, QED 0.18
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIKey: GBNBUVHNJXEXDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.53, ALogP 2.98, HBA 7, HBD 0, PSA 79.54, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3c(F)cccc3Cl)N4)CC2)cc1
InChIKey: DKTFCQIDSBVMJZ-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 555.08, ALogP 5.12, HBA 6, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): CC(C)CN=C(S)Nc1ccccc1F
InChIKey: AUAKUXNPCZZAQY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 226.32, ALogP 3.18, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCCCCCc1c(O)nc2ccccc2c1O
InChIKey: BZEGLZNTZXNBCO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.32, ALogP 3.77, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): Cc1cc2cc(CCNC(=O)CC(C)(C)C)c(O)nc2cc1C
InChIKey: CFZGIPWOSDXIIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.43, ALogP 3.65, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): c1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: MLKOOYZIYKTZDU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 1.99, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: FRJMPBPWQRGDFW-UHFFFAOYSA-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 467.59, ALogP 2.7, HBA 4, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: FVRPGDIBMHBTHA-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 288.33, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: SIAMCDIHXZUXRD-XNTDXEJSSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 278.31, ALogP 2.66, HBA 3, HBD 1, PSA 76.11, QED 0.67
Compound (SMILES): COc1ccc(Br)c2oc(SC)cc(=O)c12
InChIKey: QOSMXOQNDSDYCP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.16, ALogP 3.29, HBA 4, HBD 0, PSA 39.44, QED 0.8
Compound (SMILES): CC(=O)N(C)/C=C1\Sc2ccccc2C1=O
InChIKey: ATPLOHWHOCOCBL-XFFZJAGNSA-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 233.29, ALogP 2.29, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)Cc3cnccn3)c(-c3cccc(C)c3)n2)cc1
InChIKey: NWYWRJMNFOBIMX-UHFFFAOYSA-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 397.53, ALogP 4.67, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2ccccc2Cl)CC1
InChIKey: OZWRNLUDQVRONC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92426 nM (pChEMBL 4.033999919891357)
Descriptors: MW 343.9, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(SCC(=O)N2CCCCC2)nc2c3ccccc3nc-2c1O
InChIKey: SNSUKFWFXYULLK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.45, ALogP 2.88, HBA 6, HBD 1, PSA 71.25, QED 0.58
Compound (SMILES): O=C(c1ccccc1)c1cnc(-c2ccccc2)s1
InChIKey: LWTNKOJBANXELS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67642 nM (pChEMBL 4.170000076293945)
Descriptors: MW 265.34, ALogP 4.04, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: RIALCHYHYXQSJX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.48, ALogP 1.35, HBA 8, HBD 2, PSA 132.86, QED 0.59
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nc3cc(C)ccc3[nH]2)cc1
InChIKey: AJHNCLYSNXRGNI-UHFFFAOYSA-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 353.45, ALogP 4.19, HBA 4, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIKey: VCDFDGZAWRNQRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.51, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIKey: PNSVEOKQAAHOLS-UHFFFAOYSA-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 276.21, ALogP 2.35, HBA 7, HBD 2, PSA 131.43, QED 0.65
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c(C)c(C)c3ccccc32)n1.O=C(O)C(=O)O
InChIKey: ZMLXIPKZSLFETD-UHFFFAOYSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.4, ALogP 3.13, HBA 4, HBD 1, PSA 42.98, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)Nc1ccc(OC)cc1
InChIKey: FVWLFNORYNRNFD-UHFFFAOYSA-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 455.54, ALogP 3.38, HBA 7, HBD 2, PSA 113.52, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)nc1
InChIKey: XWDYOLNZVCVZSH-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.3, ALogP 3.1, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N.O=C([O-])C(F)(F)F
InChIKey: NBOVOTWIXMGDDT-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.38, ALogP 3.26, HBA 5, HBD 2, PSA 115.13, QED 0.25
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21
InChIKey: RFVUMEUMLNAOHS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.55, ALogP 5.35, HBA 4, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HKKFJNCYNZHEHZ-UHFFFAOYSA-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 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OCc4nn[nH]n4)ccc23)cc1
InChIKey: QVPAYRZMRGDEFZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.36, ALogP 2.87, HBA 7, HBD 1, PSA 103.13, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2ccccc2)s1
InChIKey: OSKPBKKQLNRUFG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 217.29, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: IMYGDYUREVBEED-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.91, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): Cc1ccc(OCCSc2cc(C)nc(N)n2)cc1
InChIKey: NVDLOSNBYJFTEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.38, ALogP 2.85, HBA 5, HBD 1, PSA 61.03, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1
InChIKey: XHAZJKQTQFMJOM-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 401.34, ALogP 4.29, HBA 4, HBD 0, PSA 49.74, QED 0.77
Compound (SMILES): NNC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: HUZAFIBIRYKODU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.75, ALogP 3.23, HBA 4, HBD 2, PSA 72.94, QED 0.42
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: ZARBXUOTLHEELY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.7
Compound (SMILES): COc1ccc2c(CC(=O)Nc3nnc(C4CC4)s3)coc2c1
InChIKey: WRMYVPVFGPTNHX-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.38, ALogP 3.35, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(NC(=O)c1ccco1)c1cccc2ccccc12
InChIKey: ZWUOKPDIOKQQBO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.31, ALogP 3.92, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIKey: KYRILNLIVROCQC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.32, ALogP 2.54, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl
InChIKey: VFXNRJRZZILSMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.27, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCC3)cc1OC
InChIKey: NRTYCXOOEJJVDJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.42, ALogP 2.42, HBA 7, HBD 2, PSA 93.57, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1
InChIKey: IWJNBSLDGVYCQZ-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: CRHJSGALSIKJLW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 318.78, ALogP 2.81, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIKey: BZDVVGSCPWXKNR-UHFFFAOYSA-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 472.57, ALogP 1.55, HBA 6, HBD 1, PSA 99.26, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2ccncc2)cc1
InChIKey: QLNJSXDUWOAKQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.31, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: POSXQJOKESEPML-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: XGKPNPUBIREAAL-UHFFFAOYSA-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 383.4, ALogP 3.24, HBA 6, HBD 1, PSA 93.94, QED 0.63
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XKLDLSGXODZHTC-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.48, ALogP 2.27, HBA 10, HBD 2, PSA 129.49, QED 0.51
Compound (SMILES): O=C(CCl)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: BSJBBEXCQYOXPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.21, ALogP 3.63, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21
InChIKey: YRNQZHJQWKITFV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.13, QED 0.49
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c(S)n2)cc1OC
InChIKey: WVIYJGYAUZWYSO-UHFFFAOYSA-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 312.39, ALogP 3.85, HBA 5, HBD 1, PSA 36.28, QED 0.74
Compound (SMILES): CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: QQOFIKYXBNAFHI-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.46, ALogP 4.91, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1
InChIKey: GJJNUPVHMTVXEL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.33, ALogP 4.16, HBA 5, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2CC2CCCO2)cc1
InChIKey: HXJSAQXVLDJSJZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.63, ALogP 4.29, HBA 9, HBD 1, PSA 102.06, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCCCC1
InChIKey: USOQABIGFCXBDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.42, ALogP 3.58, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CCN=C(S)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: NGZABYHHSNJHBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.41, ALogP 2.11, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(O)n2)cc1
InChIKey: XMVGPWQYHZGGPH-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.37, ALogP 1.57, HBA 7, HBD 3, PSA 117.1, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1C
InChIKey: FZHCFMLCAKHYAE-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.59, ALogP 2.18, HBA 6, HBD 1, PSA 85.85, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: BDZLGPXZWXAROT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC(=O)c2ccccc2)cc1
InChIKey: GLRXNKPAJFSXBL-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.39, ALogP 2.48, HBA 3, HBD 2, PSA 58.2, QED 0.67