lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Cc2cc3ccccc3oc2=O)cc1
InChIKey: YMDZIAVYOQNEHW-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 294.31, ALogP 3.23, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C)c1
InChIKey: KOOBEYTUFNNDQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.42, ALogP 1.29, HBA 9, HBD 1, PSA 134.3, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4)n3)nc2c1
InChIKey: CZQOXQOWXLVXEQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.45, ALogP 3.37, HBA 8, HBD 3, PSA 114.63, QED 0.44
Compound (SMILES): O=C(NNc1ncccc1-n1cccc1)c1ccc(Cl)cc1
InChIKey: PPFFNWGZZLFEKF-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 312.76, ALogP 3.28, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1
InChIKey: VXNYJZYDAISVGX-NRFANRHFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 480.03, ALogP 3.44, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): O=C(c1ccccn1)N1CC=C(c2ccccc2)CC1
InChIKey: MEWDSJNKFBVDJR-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 264.33, ALogP 3.01, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: IJRSKBCSJSTPLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.42, ALogP 4.2, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)C(C)C)n1
InChIKey: ZKYMUPIHEPEZDV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.21, ALogP 0.19, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2[nH]1
InChIKey: APOLEPOALMFOMX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.35, ALogP 2.42, HBA 6, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): Cc1cc(SCc2ccccc2F)nc(O)n1
InChIKey: AWJISCGEQZAWCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 2.92, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: KHFXMVONYKBULF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.52, ALogP 2.23, HBA 5, HBD 2, PSA 112.65, QED 0.74
Compound (SMILES): CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: IHFWDNOFDRSICE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.39, ALogP 2.14, HBA 6, HBD 2, PSA 97.39, QED 0.76
Compound (SMILES): COc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1
InChIKey: WXHPXUKHDWWHAE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.43, ALogP 3.92, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1
InChIKey: HYKQMXKPAACTDH-JLPGSUDCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.7, ALogP 4.49, HBA 7, HBD 0, PSA 87.87, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WQQJILXJCLOLGG-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 420.47, ALogP 2.07, HBA 8, HBD 1, PSA 114.63, QED 0.67
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1
InChIKey: ZARVOCUCXXPXPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 3.08, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)NC1CC1
InChIKey: AZTDBBNCYRGCQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.38, ALogP 2.34, HBA 1, HBD 3, PSA 39.85, QED 0.74
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccc(Cl)cc3)cc2N1
InChIKey: XICWUVYDFYYCSO-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 497, ALogP 4.88, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1
InChIKey: IDPKVYMYFPUUEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.54, ALogP 3.5, HBA 5, HBD 2, PSA 66.89, QED 0.45
Compound (SMILES): NC(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2F)c2ccccc2O1
InChIKey: QGEHBOHEHUJRSB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.79, ALogP 1.92, HBA 4, HBD 1, PSA 89.7, QED 0.89
Compound (SMILES): S=C(NC1CCCC1)NC1CC1
InChIKey: MFTYWRZSDQVJSU-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 184.31, ALogP 1.56, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1
InChIKey: VIOWGXQWUQYGJD-JYRVWZFOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.35, ALogP 4.2, HBA 5, HBD 1, PSA 85.32, QED 0.9
Compound (SMILES): CCCCOC(=O)Nc1nnc(SCCOc2ccc(C)cc2)s1
InChIKey: ZUPIRRBDLYTOKF-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 367.5, ALogP 4.37, HBA 7, HBD 1, PSA 73.34, QED 0.4
Compound (SMILES): CCC1CCC(N2CCN(c3cccc(OC)c3)CC2)CC1
InChIKey: MMPZWSLSXAZHPC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.46, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C
InChIKey: QLKUILUSFPFJTO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 343.48, ALogP 1.96, HBA 5, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCOCC2)c1
InChIKey: GFGGXIIHWJXKMZ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 248.28, ALogP 1.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: XQWBWGBMZOPHQL-UHFFFAOYSA-N
Target: Lytic switch protein BZLF1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03206
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of EBNA-1: fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors of the Epstein-Barr virus-encoded protein, ZTA. (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 15112 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.42, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.67
Compound (SMILES): CCC1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIKey: KIXXHLWVEHZYAI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.32, ALogP 2.73, HBA 3, HBD 1, PSA 49.54, QED 0.66
Compound (SMILES): O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O
InChIKey: VMHYPYGFOAEVFO-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 446.3, ALogP 4.3, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C=C(N2CCCC2)C1
InChIKey: QUHBLBSKTJUBLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.29, ALogP 2.36, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(NCc4ccco4)n3n2)cc1
InChIKey: DHPBVXOANNXLQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 4.22, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): N=C(NOC(=O)CCCOc1ccccc1)c1ccccc1
InChIKey: MKNLBAAYTVOHKM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 2.92, HBA 4, HBD 2, PSA 71.41, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NC2=NCCS2)cs1
InChIKey: MESYCVOFSOUXRI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 226.33, ALogP 1.89, HBA 4, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: XFSDWGWRKPVERM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC(C)CCCC(C)C
InChIKey: SMHHZXHLHHRDSU-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 385.6, ALogP 4.16, HBA 3, HBD 2, PSA 61.77, QED 0.4
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCCC2=O)cs1
InChIKey: YCDHJPQUZUOSSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.37, ALogP 1.8, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2N)cc1
InChIKey: OJBZYEBMQJFSKB-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 240.31, ALogP 2.51, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccnc2)C1
InChIKey: CRXIIKCFRAZZSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.46, ALogP 1.53, HBA 6, HBD 1, PSA 97.83, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: IPOOPLGWFMLHLE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.52, ALogP 2.82, HBA 7, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): CN(C)CCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: LIKYTWFLEDCVBD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.39, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Nc1nc(Cl)cc(Sc2ccc(F)cc2)n1
InChIKey: KSAJEGIONOTKQZ-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 255.71, ALogP 3, HBA 4, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)NCc2ccco2)cc1
InChIKey: ODBLFDRRJSJZSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.35, ALogP 3, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N2O1
InChIKey: UKLPKCAPXPJOFB-IUUVDYQKSA-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 363.33, ALogP 2.95, HBA 6, HBD 1, PSA 105.19, QED 0.51
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: ABLQNORJFBSFLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.48, ALogP 3.74, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCn2cccc2)c1
InChIKey: NIBJAHBJTIZKCV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.37, ALogP 3.31, HBA 4, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=S)N(CC)C1=O
InChIKey: AUSZLZUDEVYBOU-BQYQJAHWSA-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 298.37, ALogP -0.06, HBA 5, HBD 3, PSA 90.54, QED 0.28
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2c(Cl)cccc12
InChIKey: RYYCDFZJPBABAD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.76, ALogP 4.52, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): O=C1c2sc3nc4ccccc4n3c2C(=O)N1c1ccccc1Cl
InChIKey: OJHHZRVIYJWGFE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.79, ALogP 4, HBA 5, HBD 0, PSA 54.68, QED 0.49
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Br
InChIKey: ARLGWSBOWGUQGF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 395.47, ALogP 4.56, HBA 2, HBD 1, PSA 49.93, QED 0.61
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: SQKSMEFYWHDKEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.5, ALogP 3.55, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2)s1
InChIKey: TWRURVQCRZRFHZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 277.36, ALogP 4.44, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: WILZTVLXKRTKNX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.34, ALogP 2.54, HBA 6, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): N#Cc1ccccc1-n1c(N)c(C(=O)N2CCCC2)sc1=S
InChIKey: GNRPTDMZUXDKMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.44, ALogP 2.96, HBA 6, HBD 1, PSA 75.05, QED 0.86
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O
InChIKey: DEHFXCAXHIYYHO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.45, ALogP -0.41, HBA 7, HBD 0, PSA 84.62, QED 0.72
Compound (SMILES): O=C(N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12)c1ccc(O)cc1
InChIKey: AATPPZVLYNXMFT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.39, ALogP 4.69, HBA 7, HBD 2, PSA 113.48, QED 0.37
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)O2)cc1
InChIKey: AWAVOWPVYRYKLG-GZTJUZNOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.37, ALogP 3.07, HBA 6, HBD 0, PSA 75.58, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1
InChIKey: YTMISJFWWDMMBU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.44, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CC1CN(C(=O)c2ccc(COCC(F)(F)F)o2)CC(C)O1
InChIKey: BHLNMIAQNJIKQH-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 321.3, ALogP 2.61, HBA 4, HBD 0, PSA 51.91, QED 0.86
Compound (SMILES): O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: IQOGKPPMKMCSHV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.74, ALogP 3.11, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2nsnc2c1
InChIKey: HSZWJLVBACBMNC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1
InChIKey: AOMYAZABPUPHFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.43, ALogP 3.27, HBA 6, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C(=O)OC)=C1
InChIKey: ZDIBMHLVXXKYMG-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 375.38, ALogP 1.57, HBA 8, HBD 0, PSA 83.53, QED 0.69
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1ccc(Cc2ccc(Cl)cc2Cl)nn1
InChIKey: JSWBCHFQKSPRJZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.28, ALogP 4.81, HBA 5, HBD 1, PSA 69.62, QED 0.54
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIKey: PCRYNPUAMGIZTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.9, ALogP 2.22, HBA 8, HBD 2, PSA 110.28, QED 0.39
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2coc3ccc4ccccc4c23)c1
InChIKey: CAKDFQMNXAFLGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 4.78, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IZZVLNUAAVWJSU-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 375.41, ALogP 2.63, HBA 5, HBD 1, PSA 109.62, QED 0.64
Compound (SMILES): CN(C)C(CNC(=O)c1ccc2ccccc2n1)c1ccccc1
InChIKey: YIMLRDVCHKVVGW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 319.41, ALogP 3.27, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIKey: SRMHGVYGCJOUJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.83, ALogP 2.77, HBA 6, HBD 2, PSA 113.81, QED 0.51
Compound (SMILES): COc1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: DRHOCQZKFXUCQR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.36, ALogP 2.92, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)c2c1
InChIKey: RFIYUELTRBMMNL-RMKNXTFCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 4, HBA 4, HBD 1, PSA 48.57, QED 0.61
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2cccc(OC)c2)c(O)c1
InChIKey: MDTSNORWHQLSLB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7917.75 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): NC(=NOC(=O)c1ccc(F)cc1)c1nonc1N
InChIKey: UYWBPPXSWFDOOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.2, ALogP 0.27, HBA 7, HBD 2, PSA 129.62, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)NCCCN2CCCC2)cc1
InChIKey: CYANMGMMMNOADG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 291.39, ALogP 2.69, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PGOMECMXEPNUJD-SPOWBLRKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 634.5, ALogP 1.03, HBA 8, HBD 5, PSA 199.55, QED 0.12
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2Br)cc1
InChIKey: YEKUNKQWOSXGQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.38, ALogP 3.65, HBA 8, HBD 2, PSA 102.16, QED 0.3
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccn2c1CCC#N
InChIKey: PHHFFLHRCSXBPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.79, ALogP 4.5, HBA 5, HBD 0, PSA 88.41, QED 0.38
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)c2ccc(C)nc21
InChIKey: LCDXKYJRDPAZMG-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 443.5, ALogP 4.17, HBA 7, HBD 0, PSA 83.19, QED 0.33
Compound (SMILES): O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: GNRYWYSICXITFJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.91, ALogP 2.79, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(CC(=O)O)cc1
InChIKey: LOWLDAFNDBTEJX-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.36, ALogP 1.91, HBA 5, HBD 3, PSA 112.31, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)Cc2ccccc2)cc1
InChIKey: IIAPDWSTKRBFSL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.59, ALogP 3.65, HBA 6, HBD 2, PSA 88.91, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: IYVXATCNUYFLKC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.55, ALogP 3.93, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CCCN1CCC(N2CCCC(C(=O)O)C2)CC1.Cl
InChIKey: QLMVWMTWARMNJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.37, ALogP 1.66, HBA 3, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1
InChIKey: NBHRMMLXTUXRIW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.38, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(F)cc2)cc1
InChIKey: BPYQLEMEXSARLO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.89, ALogP 4.57, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2Cl)ns1
InChIKey: DZDOIHXEUPFBLX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.22, ALogP 3.72, HBA 5, HBD 1, PSA 51.8, QED 0.88
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)Oc2ccccc21
InChIKey: XCTIHFILMXCQSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.24, ALogP 2.42, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): CCOc1ccccc1CSc1nc2ccccc2[nH]1
InChIKey: FXJOTPGYYRBBBL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.38, ALogP 4.25, HBA 3, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCC(C)(C)c1ccc(OCC(=O)N(C)C)c(C(C)(C)CC)c1
InChIKey: ZRCGDAUKDHFYKK-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 319.49, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIKey: LZQTZOLKGRQQQG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): Cc1nnc(Nc2ccc(O)cc2)nc1O
InChIKey: UBCBPYRXYGRFFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.22, ALogP 1.33, HBA 6, HBD 3, PSA 91.16, QED 0.66