lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: UYAWTYJNHAOLRQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 2.86, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl
InChIKey: PAASCJJJLQOAAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.37, ALogP 5.99, HBA 5, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: ANBICWUKCFLASK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.35, ALogP 2.42, HBA 6, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1
InChIKey: GGSCOGVZVMPTFS-LGMDPLHJSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 5373 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.56, ALogP 4.04, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: FUFRVMHYXGGDPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.4, ALogP 0.49, HBA 8, HBD 1, PSA 123.86, QED 0.77
Compound (SMILES): C=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIKey: QQPZDSQLEDTJRI-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 = 4875 nM (pChEMBL 5.309999942779541)
Descriptors: MW 359.81, ALogP 3.75, HBA 4, HBD 0, PSA 48, QED 0.56
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIKey: WSEMVFJAFXTDEW-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 340.4, ALogP 3.93, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(N3CC(C)OC(C)C3)c3ccccc23)cc1
InChIKey: SXCHFAQGMVSWLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 4.22, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LJFZIPJCJSJAII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 23207 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.33, ALogP 1.68, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: OQELOSYFKAFEJT-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 460.56, ALogP 3.48, HBA 7, HBD 0, PSA 71.58, QED 0.32
Compound (SMILES): Cc1ccccc1OCCn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21
InChIKey: DPZVXZZNYVJLFN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  8837.23 nM (pChEMBL 5.053999900817871)
Descriptors: MW 392.46, ALogP 3.07, HBA 5, HBD 0, PSA 60.77, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: VEUIBNBDZDEUMP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.52, ALogP 2.55, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): O=C(COC(=O)c1cccc(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: WQUQFOZQVNWMCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.26, ALogP 5.58, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1cccnc1
InChIKey: PRXSRLFOGKVXEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.5, ALogP 6.14, HBA 4, HBD 0, PSA 48.42, QED 0.24
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: KSHKRMFJLQWMNF-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 332.31, ALogP 3.57, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)Nc1nc2ccc(Br)cc2s1
InChIKey: ZQWMTBPYGJIKSH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.25, ALogP 2.33, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AGUUKKXWABRVBZ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.52, ALogP 1.03, HBA 9, HBD 0, PSA 98.51, QED 0.57
Compound (SMILES): CCCCn1c2c(c3ccccc31)CCc1nonc1-2
InChIKey: GEQSCUMNVJZVCN-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 267.33, ALogP 3.59, HBA 4, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): CCOc1ccccc1Nc1ccc(C(=O)O)cc1NC(C)=O
InChIKey: QIMZONOVNHZSOE-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 314.34, ALogP 3.49, HBA 4, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): N#CC(c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: QYENNOPLSHJLEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.78, ALogP 3.99, HBA 4, HBD 0, PSA 49.15, QED 0.73
Compound (SMILES): CC(C)CCCCCCN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OVIAQMLMUCTBFS-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 427.64, ALogP 4.01, HBA 4, HBD 2, PSA 71, QED 0.26
Compound (SMILES): O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: PNBKUALLLOJJCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.01, ALogP 5.17, HBA 5, HBD 1, PSA 67.48, QED 0.41
Compound (SMILES): CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HIOSYSIOXSGMQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.57, ALogP 5.55, HBA 7, HBD 1, PSA 80.05, QED 0.36
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3
InChIKey: NOJUNBFTWAOWAI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 309.39, ALogP 3.13, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): Cc1ccccc1Cn1c(=O)sc2ccccc2c1=O
InChIKey: FHLLVCMSXQMHAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.35, ALogP 2.78, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: LKOVHXXEHMZWAG-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 374.39, ALogP 3.15, HBA 4, HBD 2, PSA 88.41, QED 0.69
Compound (SMILES): Cc1cccc(CN2CCN(CC(=O)O)C2=O)c1
InChIKey: XKSRCHIZMWYGMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.28, ALogP 1.32, HBA 2, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1
InChIKey: XYAMIYHXMKVHPN-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 433.56, ALogP 5.67, HBA 6, HBD 0, PSA 58.7, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(F)cc1
InChIKey: HVWMIWALOMXMOR-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 272.3, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Oc1ccccc1CNc1cccc2cccnc12
InChIKey: IBAMCOOJLVVYTB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIKey: HXXAWTMNBFCDFP-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 364.78, ALogP 5.41, HBA 3, HBD 1, PSA 55.13, QED 0.62
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: OLIYDIWGEFYGSP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.46, ALogP 4.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccco1
InChIKey: AEHRWLMVAGTIDL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.26, ALogP 4.04, HBA 7, HBD 0, PSA 78.36, QED 0.35
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(C)cc2)cc1OC
InChIKey: ZQBVVVIJDIVSKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.54, ALogP 4.9, HBA 5, HBD 2, PSA 87.68, QED 0.4
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O.Cl
InChIKey: CZDHUFYOXKHLME-DFWYDOINSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): Cc1sc2nc(CN3CCCCC3)nc(Nc3ccc4c(c3)OCCO4)c2c1C
InChIKey: NQAQMLZLENJKCH-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.54, ALogP 4.81, HBA 7, HBD 1, PSA 59.51, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: HNJBGZILIPINTO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7681.65 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.42, ALogP 3.79, HBA 8, HBD 4, PSA 151.18, QED 0.33
Compound (SMILES): O=Cc1ccc2oc3nc4n(c(=O)c3c(=O)c2c1)CCCS4
InChIKey: WGKAOZLRNKSJLH-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 314.32, ALogP 1.81, HBA 7, HBD 0, PSA 82.17, QED 0.39
Compound (SMILES): CSc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1
InChIKey: ZGVQASARPIOJHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.54, ALogP 4.2, HBA 5, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): COc1cccc(Nc2ncccc2C(=O)O)c1
InChIKey: MLISMYSIFNNHFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.25, ALogP 2.53, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: KVDXJEFJLULSHF-OUKQBFOZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.38, ALogP 4.86, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCc2ccc3c(c2)OCO3)cc1
InChIKey: REKGKFBKWKHABO-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 466.56, ALogP 3.03, HBA 9, HBD 1, PSA 111.66, QED 0.59
Compound (SMILES): S=C(NCc1cccs1)Nc1ccc(Br)cc1Cl
InChIKey: DTRBQWTUSDMRHH-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 361.72, ALogP 4.65, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CN(CCO)c1cc(NCCCN2CCC(Cc3ccccc3)CC2)c2nonc2c1[N+](=O)[O-]
InChIKey: NVTBRSFROSWCNP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 468.56, ALogP 3.32, HBA 9, HBD 2, PSA 120.8, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)O)s1
InChIKey: KCFFSJPREHZTIM-FNORWQNLSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 210.3, ALogP 3.14, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCc1ccc2nc3sc(C(=O)N4CCc5ccccc54)c(N)c3cc2c1
InChIKey: KPLBAAWAUZXIES-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.48, ALogP 4.8, HBA 4, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(SCCc2ccccn2)cc1
InChIKey: PYBNSNINRSAOQU-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 271.43, ALogP 4.71, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1ccccc1C1(O)CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIKey: LWLWRZWVYKRBPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 3.74, HBA 6, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): COc1ccc(Oc2nc3ccccc3n3cccc23)cc1
InChIKey: MGSXXZIBOVZTJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 4.29, HBA 4, HBD 0, PSA 35.76, QED 0.56
Compound (SMILES): O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1
InChIKey: AHKMRVDZKDJEKZ-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 407.52, ALogP 2.11, HBA 6, HBD 0, PSA 61.8, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c(C)n1Cc1cccs1
InChIKey: XPQDMXWQHZVVRQ-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 413.54, ALogP 3.9, HBA 5, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): COC(=O)c1c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C
InChIKey: DQGPBJYTMFWQRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 3.53, HBA 6, HBD 3, PSA 96.53, QED 0.68
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3)cnc2S)cc1
InChIKey: RRUOPOYVTQBVNP-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 316.81, ALogP 4.49, HBA 4, HBD 1, PSA 27.05, QED 0.72
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIKey: IKEDQTOIKUFZAD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.44, ALogP 2.34, HBA 4, HBD 2, PSA 99.34, QED 0.8
Compound (SMILES): CC1CCc2c(C(=O)NCc3ccccn3)csc2C1
InChIKey: LIPJEJWNTPJQLD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.4, ALogP 3.2, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCN(CC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O
InChIKey: CECQFDBDUNMUKJ-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 365.46, ALogP 2.2, HBA 7, HBD 0, PSA 81.5, QED 0.73
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cccc4c3CCCC4)n2)o1
InChIKey: UBMQAHLXHKEOHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.38, ALogP 2.76, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): CC(C)=NOCC(=O)Nn1c(C)nc2ccccc2c1=O
InChIKey: MBYWMECOINWXJD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.31, ALogP 1.19, HBA 6, HBD 1, PSA 85.58, QED 0.68
Compound (SMILES): CCOc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: QOUVDVAUFDRYGJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.44, ALogP 2.51, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1
InChIKey: UKZBXQRBWZXWMI-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 291.35, ALogP 3.06, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: LJLSNZZBPMAYIY-SJDTYFKWSA-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 453.42, ALogP 5.19, HBA 5, HBD 1, PSA 84.24, QED 0.5
Compound (SMILES): CSc1nc(-c2ccccc2)nc(S)c1C(C)=O
InChIKey: JLRXHPHSVRNKKI-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 276.39, ALogP 3.36, HBA 5, HBD 1, PSA 42.85, QED 0.4
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: NGGHJZADJKVURD-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 407.42, ALogP 1.8, HBA 6, HBD 3, PSA 97.92, QED 0.51
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)NC1=S
InChIKey: VYUKSSUYFSJQQK-QINSGFPZSA-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 331.44, ALogP 1.99, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): N#C/C(=C(/O)CN1CCCCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZSUCHMLXVVXKKJ-ICFOKQHNSA-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 359.88, ALogP 4.74, HBA 5, HBD 1, PSA 60.15, QED 0.63
Compound (SMILES): Cn1cnnc1SC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: NWFJKIPSHQVJEC-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 393.3, ALogP 4.59, HBA 5, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): O=C(NCCc1ccccc1)c1ccco1
InChIKey: JXBQSQNRBAFMRW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.25, ALogP 2.25, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIKey: JAPHILDOUQLDEU-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 295.34, ALogP 2.74, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIKey: JTTFMZCSMQVOKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.83, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.7
Compound (SMILES): Cc1cc(C)nc(Nc2nc(-c3ccccc3)cs2)n1
InChIKey: MEYHVGRXGIMJNL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc(SCc2cc(-c3ccccc3)no2)cc1
InChIKey: ALOSNTJZINUQLV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.35, ALogP 4.63, HBA 3, HBD 0, PSA 26.03, QED 0.64
Compound (SMILES): CCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIKey: YXOVQJWQCRKDNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 1.78, HBA 5, HBD 1, PSA 61.65, QED 0.66
Compound (SMILES): CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIKey: XSBGTWOLYHUERP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.42, ALogP 0.73, HBA 8, HBD 1, PSA 116, QED 0.54
Compound (SMILES): Cc1ccc(O)c(NC(=O)Cc2ccc3ccccc3c2)c1
InChIKey: DYEQSAHNVBSBBV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 7701 nM (pChEMBL 5.110000133514404)
Descriptors: MW 291.35, ALogP 4.04, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1
InChIKey: BVNRHQCKONDMMR-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 428.52, ALogP 2.5, HBA 8, HBD 1, PSA 92.59, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)N3CCNC3=O)nc2c1
InChIKey: CURHBCLOMBLHRK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.35, ALogP 1.22, HBA 5, HBD 2, PSA 87.32, QED 0.83
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(Cl)cc1
InChIKey: NXXKPLQWXUBUGR-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 335.78, ALogP 1.08, HBA 5, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): COc1ccc(OC)c2nc(-c3ccc4c(c3)OCO4)ccc12
InChIKey: ZXFPTHSTAZIDFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.32, ALogP 3.65, HBA 5, HBD 0, PSA 49.81, QED 0.74
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/N1CCOCC1
InChIKey: YPBIYZDCSMPRGD-ZRDIBKRKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.77, ALogP 1.13, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1
InChIKey: GZXQEQLCBJGPFG-VMPITWQZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.31, ALogP 3.72, HBA 4, HBD 1, PSA 84.6, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)C(=O)C1C(=O)Nc2ccccc21
InChIKey: GVLOMSTVAFIYFX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.31, ALogP -0.03, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Clc1ccc(CSc2nnnn2-c2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: PTAHNUGEBHZZAO-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 381.24, ALogP 3.99, HBA 7, HBD 0, PSA 62.06, QED 0.64
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: AZCLZEYPANDBFL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.37, ALogP 3.67, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCc1cc(=O)oc2cc3occ(-c4ccc(OC)c(F)c4)c3cc12
InChIKey: ANAXUOSCQHPKQQ-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 338.33, ALogP 4.92, HBA 4, HBD 0, PSA 52.58, QED 0.5
Compound (SMILES): CCCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: PQDLABHSQUSELB-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.46, ALogP 3.31, HBA 6, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): CCCSc1cc(N2CCOCC2)nc(-c2ccccc2Cl)n1
InChIKey: QTSKTEIBOQXSOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.89, ALogP 4.14, HBA 5, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): Cc1ccc2nc3c(nc2c1C)C(O)=C3O
InChIKey: PUCYQVUEWZOHOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.22, ALogP 2.5, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1
InChIKey: UPHDMXMTXXQCMA-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 425.54, ALogP 4.44, HBA 5, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(C)cc1)=N2
InChIKey: VUWYZJPNOIIPGD-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.9, HBA 5, HBD 1, PSA 79.89, QED 0.51
Compound (SMILES): CCCN(CCC)CCCNc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: OKZPVYZVXNADRQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.48, ALogP 3.85, HBA 6, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): O=C(c1cccc(Br)c1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIKey: GRYFDAVIBGSOPE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.29, ALogP 5.1, HBA 4, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)cc1C
InChIKey: VWPXFTDGVDDMAU-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 348.45, ALogP 4.6, HBA 7, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): Cc1cc2cc(CNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1C
InChIKey: XBNZOACXVACTMV-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.26, ALogP 5.12, HBA 2, HBD 2, PSA 46.06, QED 0.67