lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XRKYDMHUKTYRLR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.43, ALogP 4.58, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCc3c(F)cccc3Cl)o2)c1
InChIKey: OFMOFULREKAFDM-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 380.83, ALogP 4.84, HBA 6, HBD 0, PSA 57.38, QED 0.57
Compound (SMILES): Cc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1
InChIKey: QBFHLENTAQLOLA-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.37, ALogP 4.06, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: GMNRCLYLNQMYQD-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 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIKey: HDNNRQLNHYRTLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 3.26, HBA 6, HBD 1, PSA 82.43, QED 0.77
Compound (SMILES): COc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1
InChIKey: WEQLIYOSLCAPIT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 1.96, HBA 4, HBD 1, PSA 71.78, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccc(N(C)C)cc4)=NO3)ccc12
InChIKey: JQEUCPJVXCGZKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.43, ALogP 3.74, HBA 6, HBD 0, PSA 64.27, QED 0.63
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIKey: WXWAEKGUDCKITB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.4, ALogP 2.09, HBA 4, HBD 1, PSA 91.75, QED 0.84
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(N)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: WLSZRFHCKKDHKX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.47, ALogP 3.92, HBA 7, HBD 3, PSA 133.62, QED 0.41
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NC1CCC1
InChIKey: JNPZVLNEJHAFSV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 377.49, ALogP 2.71, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cc1cccc(-n2ncc3c(NC(C)C)ncnc32)c1
InChIKey: WGUYVOQCYFUOHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.34, ALogP 2.94, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N(CC)CC)cc1
InChIKey: JYOKMVSFPCQOIO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.32, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1nc(Cl)c(C#N)cc1-c1ccccc1
InChIKey: IKKNXDBSPNSUOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.68, ALogP 3.58, HBA 2, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cccs1
InChIKey: WSGOCFLUKRWZNV-XFFZJAGNSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.38, ALogP 2.17, HBA 5, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIKey: DIBJGOCHXJJHIV-KKXDTOCCSA-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 299.44, ALogP 5.12, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1
InChIKey: YZQBEHJFOUBTLN-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 348.43, ALogP 4.33, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+]
InChIKey: PJROZPAYKASEEY-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.82, ALogP 3.88, HBA 5, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1nc(S)c(C#N)c(C)c1Cc1ccccc1
InChIKey: RBGHVLAZSQXTLL-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 254.36, ALogP 3.45, HBA 3, HBD 1, PSA 36.68, QED 0.83
Compound (SMILES): COc1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1
InChIKey: NDJBNLJTHQRPHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.35, ALogP 1.94, HBA 7, HBD 2, PSA 84.57, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: XLZDLIJWXXAFLL-PWHKKFIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.44, ALogP 3.75, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1C
InChIKey: MHUJEWLSKBMXEZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4
InChIKey: VVRUNWFPOWIBDY-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 354.31, ALogP 3.02, HBA 7, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2nc3ccccc3nc2O)cc1
InChIKey: ZOAWCNDKGLFZNA-DHZHZOJOSA-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 305.34, ALogP 3.46, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2csnn2)o1
InChIKey: PFXVNPUAHLUCNF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.52, ALogP 4.02, HBA 6, HBD 1, PSA 88.33, QED 0.6
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QIWDJKHFOOVEES-HMMYKYKNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 4.5, HBA 3, HBD 2, PSA 82.27, QED 0.39
Compound (SMILES): CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: KGRLDYGGTKVEPY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.46, ALogP 3.26, HBA 9, HBD 1, PSA 109.33, QED 0.49
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: NJOHNMSCCCGEEY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.45, ALogP 5.08, HBA 7, HBD 1, PSA 106.01, QED 0.31
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1cc(-c2cccc(Cl)c2)no1
InChIKey: CWYDCRJQKAYFQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ARTRGOPQCSIMHO-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 321.41, ALogP 4.3, HBA 5, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1
InChIKey: IRXJFBXXGUEMEU-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 399.9, ALogP 5.26, HBA 5, HBD 0, PSA 56.26, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NGGKXDPQLSCRHT-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 362.43, ALogP 3.58, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1)NCc1ccco1
InChIKey: YLVNNRKUFKXGGJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.6, ALogP 4.86, HBA 7, HBD 1, PSA 77.13, QED 0.26
Compound (SMILES): Cc1sc2c(=O)n3c(nc2c1C(=O)NCCCN1CCOCC1)CCCCC3
InChIKey: GXIVAANGFYOVPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.54, ALogP 1.94, HBA 7, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): NC(=O)C1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: MTWVAOVCSBQIQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 1.89, HBA 5, HBD 2, PSA 104.97, QED 0.67
Compound (SMILES): CC(C)c1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1
InChIKey: XIHVZWMGEKTROA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.53, ALogP 3.44, HBA 5, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIKey: VSSLXHINMFNZPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.41, ALogP 3.3, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl
InChIKey: ZHRTZKGKXNCRJU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.69, ALogP 3.27, HBA 4, HBD 2, PSA 58.95, QED 0.78
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C
InChIKey: PZPQCFSHNZLEMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.15, ALogP 3.35, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl
InChIKey: UFJMBCWOADVTNU-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.77, ALogP 1.19, HBA 5, HBD 2, PSA 89.26, QED 0.49
Compound (SMILES): CC(=O)C(Sc1ccc2nnc(-c3ccncc3)n2n1)C(C)=O
InChIKey: BEOJCPPZTJQEPG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.37, ALogP 1.82, HBA 8, HBD 0, PSA 90.11, QED 0.52
Compound (SMILES): Cn1nnc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: ACFBDMXGUYGWSR-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 286.72, ALogP 2.87, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCn1nc(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1C
InChIKey: PXDYSXUCEVHHKC-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 414.85, ALogP 5.13, HBA 6, HBD 1, PSA 99.29, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2[nH]cnc2c1
InChIKey: PXVKXWBCLOCMCI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.26, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: PCWYAVXZNGUMSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 0, PSA 58.38, QED 0.85
Compound (SMILES): CC(C)COC(=O)c1nnsc1NC(=O)Nc1ccccc1
InChIKey: MDXQCFYAKGRJOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.37, ALogP 2.99, HBA 6, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): CC(=O)Nc1nonc1NC(=O)CSC1=NCCS1
InChIKey: JXTZLEFNOQOEEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.35, ALogP 0.8, HBA 8, HBD 2, PSA 109.48, QED 0.85
Compound (SMILES): COc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)NC(S)=N2)cc1
InChIKey: SZMLYLQLFSCUBU-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 386.47, ALogP 3.69, HBA 6, HBD 2, PSA 61.31, QED 0.74
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: VHEKBKZVGIIXOM-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 323.35, ALogP 3.36, HBA 3, HBD 2, PSA 88.03, QED 0.56
Compound (SMILES): Nc1cccn2c(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: YKPNFHOHVDXVLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.14, ALogP 3.89, HBA 3, HBD 1, PSA 43.32, QED 0.73
Compound (SMILES): Cc1nc(N2CCOCC2)nc2c1CCCC2
InChIKey: HKOTVCZTGRULLL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.31, ALogP 1.5, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: RWPXEBSLWOKVJL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.87, ALogP 3.02, HBA 7, HBD 2, PSA 106.35, QED 0.72
Compound (SMILES): CCCCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: IYQITTVEGOFIOT-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 2.1, HBA 6, HBD 1, PSA 113.52, QED 0.85
Compound (SMILES): COCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: TUNBOPUGZIAFJZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.45, ALogP 3.01, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1
InChIKey: LZSQGYVMNGUVFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.17, ALogP 4.17, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): OCC1(Cc2ccccc2)CCCN(Cc2ccc(-c3ccco3)cc2)C1
InChIKey: DVCFVXGCZULIGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 4.76, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): COc1cc(C2c3sc(O)nc3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O
InChIKey: LQRXVRDYPFEJOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.53, ALogP 3.67, HBA 8, HBD 2, PSA 99.96, QED 0.58
Compound (SMILES): COc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccc(OC)c(OC)c2)cc1
InChIKey: JEKLGJJCPAPKHO-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 530.58, ALogP 6.18, HBA 8, HBD 0, PSA 80, QED 0.25
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccccc1
InChIKey: WHTFNHGLJQKZLG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.46, ALogP 4.63, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1cc(CN(C)Cc2cc(=O)n3ccsc3n2)ccc1OC(F)F
InChIKey: ICVMFCNNKOBLER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.4, ALogP 3, HBA 7, HBD 0, PSA 56.07, QED 0.63
Compound (SMILES): CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)c1
InChIKey: LSRYSLNMRPPAMR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.58, ALogP 5.51, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): Cl.c1coc(Cn2nnnc2CN2CCN(C3CCCC3)CC2)c1
InChIKey: WJOLYNPEYCWJAP-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 316.41, ALogP 1.37, HBA 7, HBD 0, PSA 63.22, QED 0.83
Compound (SMILES): COc1ccc(Cc2c(Cl)ncnc2Cl)cc1
InChIKey: XNMPLWCKNIJJCB-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 269.13, ALogP 3.38, HBA 3, HBD 0, PSA 35.01, QED 0.8
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: YQVXIZKDSRAPOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.32, ALogP 4.44, HBA 5, HBD 1, PSA 93.83, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CEWAAGVHFMHCPE-RUDMXATFSA-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 355.37, ALogP 3.1, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)NC1CCCCC1
InChIKey: IGPCWDRDAGLIPP-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 330.18, ALogP 2.65, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cc2c(cc1C)N(CC(=O)N1CCCC1)C(=O)CC(c1ccccc1)=N2
InChIKey: ARZQAIDEAJTKDX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.78, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCc4ccccc4C3)o2)cc1
InChIKey: RBSYAGFGZNAWCQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67524 nM (pChEMBL 4.171000003814697)
Descriptors: MW 468.58, ALogP 3.44, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: KRSGVMPSRKQPQU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.39, ALogP 0.22, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl
InChIKey: PJHJOVBRVDVIFB-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 420.86, ALogP 4.42, HBA 6, HBD 1, PSA 93.92, QED 0.28
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IGCAJRSSHQTDQO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.56, ALogP 3.4, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): Cc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1
InChIKey: KUOYAQILNGLIRE-QUMQEAAQSA-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 298.39, ALogP 5.13, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1cc(Cl)cc(Cl)c1
InChIKey: YFHQSOONYZEOJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)oc2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIKey: KRCRKMZUKWIKGR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.38, ALogP 5.43, HBA 6, HBD 1, PSA 62.91, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC
InChIKey: CCSJMZOMOANSGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.58, ALogP 4.45, HBA 9, HBD 1, PSA 91.16, QED 0.38
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccccc1
InChIKey: JMMWMCXMSYXCNN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.35, ALogP 4.02, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc3ccccc3c2)N1Cc1ccccc1
InChIKey: XMAWSJPZUBLDAT-IYCLCUOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.56, ALogP 6.9, HBA 1, HBD 0, PSA 20.31, QED 0.32
Compound (SMILES): COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)NC1CCCC1
InChIKey: AQCOBUIVDZLWEP-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 535.71, ALogP 4.09, HBA 7, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1C
InChIKey: NUKZLMZFUPQZTE-ODLFYWEKSA-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 457.49, ALogP 2.77, HBA 6, HBD 3, PSA 137.12, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1)N1CCOCC1
InChIKey: UFUMTODVNFEMMK-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.83, ALogP 3.93, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc2c1CCCC2
InChIKey: URKJSKVDJFPMFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.42, ALogP 2.31, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: ULWGOENHUPTLHK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 461.5, ALogP 3.85, HBA 8, HBD 1, PSA 91.68, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1cccnc1
InChIKey: WHZDGAFVJYPQNM-CMDGGOBGSA-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 254.29, ALogP 2.74, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1
InChIKey: DLOHWMLYAYFFKK-UVTDQMKNSA-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 265.27, ALogP 2.74, HBA 4, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NCc1cccc(OC)c1OC
InChIKey: LFLKZNKGJNABER-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 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1N
InChIKey: RGMBRQQTDUXHPX-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 507.02, ALogP 6.55, HBA 6, HBD 4, PSA 105.48, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIKey: KIYFNBKONQMDDJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 484.19, ALogP 3.1, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F
InChIKey: MICJVFDFUHGVSP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.39, ALogP 4.17, HBA 5, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
InChIKey: SPVXHQVUVWGOPE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 399.45, ALogP 3.89, HBA 3, HBD 3, PSA 87.3, QED 0.62