lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@H](OC)COC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C
InChIKey: KBHPPKYRDDJVFM-WKJRMYJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.51, ALogP 2.46, HBA 8, HBD 0, PSA 97.36, QED 0.38
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC(=O)Nc1ccccc1Br
InChIKey: FNPKTCDLKKTEDF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.32, ALogP 3.81, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc3cc(CCO)oc(=O)c3c2)cc1
InChIKey: UBFWKRAJXCECLM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 39834 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 2.79, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: UOBAZMVYVDGSPV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.39, ALogP 3.24, HBA 6, HBD 0, PSA 75.61, QED 0.54
Compound (SMILES): Nc1ccc(SCc2nc3cccc4c3n2CCC4)cc1
InChIKey: OFQOKXWRXUGCBR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.41, ALogP 3.86, HBA 4, HBD 1, PSA 43.84, QED 0.59
Compound (SMILES): COc1cccc(C(=O)NCCC2=CCCCC2)c1OC
InChIKey: GTFMSEUCFUYZJL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.38, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4cccc(C)c4)n3)C2=O)cc1
InChIKey: VEDQEQLXUHOUMA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br
InChIKey: YBMMMEDZZZWSDU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: CJPYQWRKBOACCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.31, ALogP 2.86, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Nc1nc(SCC(=O)N2CCCc3ccccc32)nc(O)c1-c1ccccc1
InChIKey: LYMKQCNXGOGUTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 3.5, HBA 6, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)c(OC)c1
InChIKey: HFMGKDQIYWUPKY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 4.47, HBA 5, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): COCCN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C
InChIKey: GTCHLAULSULEGO-INIZCTEOSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 316.4, ALogP 2.52, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): c1ccc(-c2ccc(-c3csnn3)cc2)cc1
InChIKey: YMXMIKRACPVRRW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChIKey: QDFFNSUDGUZZSJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 2.36, HBA 4, HBD 1, PSA 66.64, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1F)Oc1cccc(OC(=O)Nc2ccccc2F)c1
InChIKey: KSNPCRGNBLXCLZ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.34, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): COc1ccc2sc3c(O)nc4ccccc4c3c2c1
InChIKey: PASIMSOPHTYWDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 281.34, ALogP 4.32, HBA 4, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): CCC(C)n1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIKey: MBKXTGPSMICLPM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.65, ALogP 5.58, HBA 7, HBD 1, PSA 81.81, QED 0.27
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1
InChIKey: PUHNGMVFMDMHFI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537.61, ALogP 6.28, HBA 7, HBD 0, PSA 86.05, QED 0.23
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIKey: KKJLKEDWERCNBT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.92, ALogP 3.46, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)/C=C/c1ccccc1
InChIKey: OMJNTAJLZPZYKP-FYWRMAATSA-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 409.49, ALogP 4.24, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): Nc1nnc(SCc2ccc(F)cc2Cl)s1
InChIKey: AGMBGKVLYVFQQO-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 275.76, ALogP 3.21, HBA 5, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(c3oc(/C=C/c4cc(OC)c(OC)c(OC)c4)nc3C#N)CC2)cc1
InChIKey: PYIAXFVDNJRYPO-BJMVGYQFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.08, HBA 9, HBD 0, PSA 93.22, QED 0.48
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccs1
InChIKey: BQPOZMZXIHUCRT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 505.98, ALogP 5.86, HBA 6, HBD 2, PSA 103.09, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: BHAYOWLOJMKFCM-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 474.95, ALogP 3.64, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1
InChIKey: BKEHPTYEPZEIFM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 6181 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.4, ALogP 4.58, HBA 7, HBD 1, PSA 90.39, QED 0.49
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1
InChIKey: CNIUQKDRGHPCEU-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 496.92, ALogP 4.52, HBA 7, HBD 1, PSA 77.21, QED 0.56
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: HUBCOMIQESUITJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.88, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1
InChIKey: KXSYHLPXBPZISS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.52, ALogP 4.21, HBA 7, HBD 1, PSA 95.22, QED 0.35
Compound (SMILES): COc1ccccc1C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(C)c2C)CC1
InChIKey: GYLBLOWIYVUZCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.57, ALogP 3.85, HBA 8, HBD 0, PSA 72.45, QED 0.42
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIKey: KZBYNECZPUBDBY-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 445.48, ALogP 5.64, HBA 5, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1Cl
InChIKey: HCDVIQXPGHCUKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.2, ALogP 5.86, HBA 3, HBD 0, PSA 38.92, QED 0.46
Compound (SMILES): COc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: AFUHQKWBXCCDKC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1cc2c(N3CCCCC3C)ncnc2s1
InChIKey: HCAJEWQALRVENJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.37, ALogP 3.38, HBA 4, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)c3cccs3)n2C)c1C
InChIKey: MRJMHSWLHWVYNV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.5, ALogP 4.05, HBA 7, HBD 0, PSA 57.01, QED 0.46
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Cl)n2)n1
InChIKey: PQKWRTGLQLSVTI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.75, ALogP 3.28, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1
InChIKey: FFONUTVMHVRIEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.48, ALogP 2.51, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1
InChIKey: KNKQXJMGZSYPGW-RGEXLXHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.54, ALogP 4.15, HBA 5, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)c1cccs1)nn3CC(C)C
InChIKey: GZTSSNCBJRWJOA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.47, ALogP 4.56, HBA 6, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: JQEXRGUZPCIGFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.82, ALogP 2.84, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: QKRDTRHILBXPIM-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 485.43, ALogP 3.48, HBA 5, HBD 1, PSA 57.17, QED 0.65
Compound (SMILES): COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCC3)cc1.[Br-]
InChIKey: LZTNBRUINMYXEG-UHFFFAOYSA-M
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 377.46, ALogP 3.68, HBA 4, HBD 0, PSA 44.34, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1
InChIKey: GDBOKVPZCIJLBC-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 325.43, ALogP 2.31, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: PSLMFSOEBNFDQW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 34005.5 nM (pChEMBL 4.46999979019165)
Descriptors: MW 430.58, ALogP 3.85, HBA 7, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): CNc1nc(N)c(C(=O)Nc2cc(C)on2)s1
InChIKey: AJJHFAUZCZNPMY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.29, ALogP 1.32, HBA 7, HBD 3, PSA 106.07, QED 0.76
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1
InChIKey: TTYJNIQNRHXKSF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.43, ALogP 5.3, HBA 5, HBD 0, PSA 56.51, QED 0.28
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
InChIKey: QPAFAUYWVZMWPR-ZSOUGHPYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: GWRLULWYOFAQJM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.46, ALogP 2.94, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CCSc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OC)c(C)o1
InChIKey: NPVIPADPDCXCJF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 4.68, HBA 6, HBD 1, PSA 72.03, QED 0.62
Compound (SMILES): COc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: JGNBHXGOBCVKNV-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 403.43, ALogP 3.27, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=N)oc12
InChIKey: XVZYXSGHBUTRPR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.78, ALogP 3.5, HBA 4, HBD 2, PSA 75.32, QED 0.76
Compound (SMILES): CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O
InChIKey: FMEVHXOEAIVOOJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.51, ALogP 5.89, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C
InChIKey: MAGPJLKKVIYAGU-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 497.6, ALogP 3.97, HBA 8, HBD 2, PSA 137.98, QED 0.47
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(O)nc12
InChIKey: KFNFJSJPMCHDKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1
InChIKey: WBFRWAZNFBPPGO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 347.37, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1
InChIKey: KJRKWHJEHFSIPH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.42, ALogP 4.78, HBA 5, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): CSCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: QQMCXARZBBCPRC-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 251.39, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OINAMDBFZVJHDI-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 498.61, ALogP 1.95, HBA 9, HBD 0, PSA 91.34, QED 0.62
Compound (SMILES): CCOc1cc2nc3c4ccccc4n(C)c3nc2cc1OCC
InChIKey: FRIRXDLKCUSBQP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 4.07, HBA 5, HBD 0, PSA 49.17, QED 0.57
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: BOFJPWVOVAOPRT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.55, ALogP 2.8, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCOC(=O)c1nnn2c1nc(S)c1ccccc12
InChIKey: GDDZTZMERREZGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.31, ALogP 1.74, HBA 7, HBD 1, PSA 69.38, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIKey: AIGJFBQCWIZVEZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.59, ALogP 4.14, HBA 6, HBD 1, PSA 80.49, QED 0.43
Compound (SMILES): COc1cc(NC2CCCCC2O)c2nc(-c3ccc(Cl)cc3)ccc2c1
InChIKey: CGOLNLWHMQSTSZ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.89, ALogP 5.28, HBA 4, HBD 2, PSA 54.38, QED 0.64
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIKey: HBGXXUQPFUUGMO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 488.54, ALogP 3.54, HBA 7, HBD 1, PSA 105.77, QED 0.45
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIKey: ZXRJVGGQCLOWOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.56, ALogP 2.89, HBA 5, HBD 2, PSA 68.44, QED 0.59
Compound (SMILES): COc1ccc(C2C3=C(O)CC(c4ccco4)CC3=NC(C)=C2C(=O)OCC2CCCO2)cc1O
InChIKey: GUDATJHIDFAUGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.53, ALogP 4.92, HBA 8, HBD 2, PSA 110.72, QED 0.57
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC
InChIKey: JYVPRLWQOOQNIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.64, ALogP 4.38, HBA 8, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): CN(C)CCCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: GMYHPOJJZKQCEG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.19, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1
InChIKey: KCQZKVWIZXQNGT-GEIYVISESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O
InChIKey: RTVHOYPPACBWQV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.42, ALogP 0.61, HBA 7, HBD 0, PSA 84.62, QED 0.71
Compound (SMILES): CN(C(=O)c1cccnc1)c1nnc(-c2ccccn2)s1
InChIKey: KLGVXHZSCSFOKP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): C=CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: CWCQLRKLHWMBPC-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.38, ALogP 3.82, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): O=C(CCc1ccccc1)Nc1nncs1
InChIKey: YXNCZMRLZBQWNP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.3, ALogP 2.11, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21
InChIKey: FUXJIOCTKAJORD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.56, ALogP 5.01, HBA 7, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccc(C)c(C)c3)nc3cccnc32)cc1
InChIKey: NPXJYHJKWOYMKB-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 414.51, ALogP 4.68, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1
InChIKey: CDEJXYRFIPKNNK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.5, ALogP 5.14, HBA 5, HBD 1, PSA 93.45, QED 0.33
Compound (SMILES): CC(c1ccccc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
InChIKey: HSHHUPVIPDHLEG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.54, ALogP 4.86, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: WYJHFQAMKUBJST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.42, ALogP 3.89, HBA 2, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(=O)c2ccccc2o1
InChIKey: KPOZEYGBODQCCY-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 414.44, ALogP 5.03, HBA 6, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: DQNYPQRUQDXZRA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.54, ALogP 4.9, HBA 4, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): Cc1ccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)cc1
InChIKey: YOMGINJWFUSWSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.25, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): O=C([O-])/C=C/C(O)c1ccc(Cl)cc1.[Na+]
InChIKey: FOMSNJCIQOFNOT-IPZCTEOASA-M
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.63, ALogP 2.01, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1
InChIKey: CJSMGQLUSXOBBD-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 292.72, ALogP 3.11, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C
InChIKey: XUWKESGRGISRRZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.61, ALogP 3.99, HBA 10, HBD 0, PSA 79.88, QED 0.24
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3
InChIKey: RNEZSVRJTNFNAK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 299.36, ALogP 2.73, HBA 5, HBD 2, PSA 95.14, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl
InChIKey: UGBPTUYFJGUHDC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8558 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.77, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): COc1ccc(OCCNS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1
InChIKey: VXNFDFZVVVGMQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.45, ALogP 3.95, HBA 5, HBD 1, PSA 77.77, QED 0.48
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1Cl
InChIKey: NHJOLDRXULTQFU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.86, ALogP 2.23, HBA 6, HBD 1, PSA 92.26, QED 0.83