lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIKey: PHKFQSSHBWOEPM-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 454.62, ALogP 4.96, HBA 6, HBD 1, PSA 50.19, QED 0.32
Compound (SMILES): CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N
InChIKey: UQEBKUFDCAZKBC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  24502.98 nM (pChEMBL 4.611000061035156)
Descriptors: MW 260.3, ALogP 1.98, HBA 6, HBD 1, PSA 83.03, QED 0.91
Compound (SMILES): COc1ccc(C2(CNC(=O)/C=C/c3ccco3)CCCC2)cc1OC
InChIKey: MBUHXLRLEXBOPE-CSKARUKUSA-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 355.43, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): O=C(Oc1c(Br)cc(C(=S)N2CCOCC2)cc1Br)c1ccc(Cl)cc1
InChIKey: TXXARFDHUJIHES-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.64, ALogP 5.09, HBA 4, HBD 0, PSA 38.77, QED 0.32
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)CC1
InChIKey: OTGSVURBZRBELN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.44, ALogP 2.17, HBA 6, HBD 2, PSA 100.73, QED 0.74
Compound (SMILES): Cc1noc(C)c1CN1C(=O)NC2(CCCCCCC2)C1=O
InChIKey: SZFZMASAKIVHAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.38, ALogP 2.83, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccc2c(c1)OCO2
InChIKey: QYTMMVQHHATTII-ZRDIBKRKSA-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 463.49, ALogP 4.04, HBA 6, HBD 2, PSA 113.37, QED 0.4
Compound (SMILES): O=C(OCC(=O)c1ccc[nH]1)c1ccccc1
InChIKey: VVDDSBJBGDSEJF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.24, ALogP 2.05, HBA 3, HBD 1, PSA 59.16, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)Cc1ccccc1
InChIKey: QDVUZUUIINDPPR-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 452.55, ALogP 3.17, HBA 5, HBD 2, PSA 101.57, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(Cl)cc(Cl)c2)c(=O)c1C#N
InChIKey: RJNMLHBOHSQLDU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 293.15, ALogP 3.63, HBA 3, HBD 0, PSA 45.79, QED 0.81
Compound (SMILES): CC(=O)[O-].[K+].c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIKey: FVHRRVANAHWDHP-UHFFFAOYSA-M
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 360.41, ALogP 2.95, HBA 6, HBD 0, PSA 55.38, QED 0.72
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc21
InChIKey: MUROXTJLWXOUPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.32, ALogP 3.26, HBA 4, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nncn3c2cc2occc23)c(OC)c1
InChIKey: NTIVRRZBRUSEPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.42, ALogP 3.22, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): CCn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: GHTWVWGEDATQNQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.77, ALogP 3.3, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: IJAWDUQZICHAMQ-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1
InChIKey: QSHZHMOHJRVJFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.55, ALogP 3.38, HBA 8, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(Br)o1
InChIKey: XGYZVKRLSDCLNC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.2, ALogP 4.87, HBA 2, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O
InChIKey: QERVLMFEJQUIMV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.57, HBA 3, HBD 1, PSA 55.12, QED 0.9
Compound (SMILES): COc1ccccc1Nc1nc2c(C)cccc2cc1C#N
InChIKey: JCZUKBMQBQFZDZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of procaspase-3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1Cl
InChIKey: IHSLLCPRCFFVGN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.83, ALogP 5.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3
InChIKey: QFTBUYQYYPLHDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 4.03, HBA 5, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): COc1cc(C)nc(Nc2nc(C)c(C(C)=O)s2)n1
InChIKey: PFHCKMLMRSDEKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.34, ALogP 2.5, HBA 7, HBD 1, PSA 77, QED 0.87
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O
InChIKey: ZNGNCMCDFXRISH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.48, ALogP 3.51, HBA 5, HBD 0, PSA 62.99, QED 0.61
Compound (SMILES): O=c1oc2ccccc2cc1NCc1ccccc1O
InChIKey: YRPBMYZQRHWGOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.28, ALogP 3.11, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)cc(-c2cccnc2)nc1N
InChIKey: BOEITQUNAFNQTP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.21, ALogP 4.03, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)C1c1cccnc1
InChIKey: PZLXBGKOVAKZCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.52, ALogP 4.04, HBA 6, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c(OC)c1
InChIKey: VNFHKGCDDQWBCK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5725.11 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.54, ALogP 3.73, HBA 7, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C
InChIKey: VRAKKOVOEZOSBS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 413.43, ALogP 3.87, HBA 5, HBD 1, PSA 89.54, QED 0.51
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)n1C1CC1
InChIKey: IUMSZNHDPZUZQQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.36, ALogP 3.37, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: BXJXHXNSQWRVHT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.49, ALogP 3.36, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C(Nc1nnc(CSCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1
InChIKey: KRMBRWLKZYYEDS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.45, ALogP 4.27, HBA 7, HBD 1, PSA 98.02, QED 0.47
Compound (SMILES): Cc1nn(CC(=O)NCc2ccccc2Cl)c(=O)c2cccn12
InChIKey: LMNHDYPVNVOPPZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.78, ALogP 1.77, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PPVPOXXVQDUNGU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.07, ALogP 6.02, HBA 8, HBD 1, PSA 98.5, QED 0.26
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21
InChIKey: AGMXTRSWTNLMNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.37, ALogP 4.6, HBA 5, HBD 0, PSA 63.64, QED 0.48
Compound (SMILES): O=C1CCCC(=O)C1=CNCCc1ccccc1
InChIKey: VLYKGJWLSABHKX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.31, ALogP 2.02, HBA 3, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: UDOROTLWKKPXOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.53, ALogP 2.72, HBA 8, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2=Cc3cccc(OC)c3OC2)cc1
InChIKey: DAQUNDCGLQWHHN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MXOVZBHKCPBCHH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.61, ALogP 3.94, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): c1cc(-c2noc(CC3CCCCC3)n2)ccn1
InChIKey: KDCMKVDAFILOHK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.31, ALogP 3.25, HBA 4, HBD 0, PSA 51.81, QED 0.83
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O
InChIKey: UIMRCKISAWGKSR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.38, ALogP 2.52, HBA 7, HBD 3, PSA 131.03, QED 0.45
Compound (SMILES): Nc1ccc(Br)cc1-c1nc2ccccc2nc1O
InChIKey: ZLSNNRUTNMLOKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.16, ALogP 3.35, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)S1
InChIKey: LAFKWDUNTHDDAB-ZSOIEALJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.39, ALogP 2.32, HBA 6, HBD 1, PSA 93.42, QED 0.84
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1
InChIKey: BUDRRCICFGAAEE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.55, ALogP 2.87, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): Nc1nncn1C(=O)c1c(Cl)cccc1Cl
InChIKey: WLFRLTICXPPNKB-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 257.08, ALogP 1.86, HBA 5, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2Cl)s1
InChIKey: KNZULSYPOPMUED-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 246.12, ALogP 3.09, HBA 4, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): COc1ccc2cc(CCNC(=O)C3CCCC3)c(O)nc2c1
InChIKey: DRFOUQDRFJPHDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.39, ALogP 2.8, HBA 4, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): CC(C)[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ZLLKFYWOLUVEDS-UHFFFAOYSA-M
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 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 308.45, ALogP 3.41, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1Nc1ccncc1
InChIKey: XQXCVOWERWISCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.39, ALogP 3.34, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NN)cc1
InChIKey: MBISWCGGLARJBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.27, ALogP 0.57, HBA 4, HBD 4, PSA 112.9, QED 0.37
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: GTZRWNTWJYHRKN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 311.37, ALogP 3.22, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): C=C1c2cc(CC)ccc2NC(=O)N1c1ccc(C)cc1
InChIKey: MDRUCHPCYICQLZ-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 278.36, ALogP 4.58, HBA 1, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)c1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: YCPWSHMQXFPQSI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.38, ALogP 3.73, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(OCC)cc4)cs3)c3ccccn23)cc1
InChIKey: NHDSGYALJLFMQN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.59, ALogP 6.34, HBA 7, HBD 1, PSA 78.85, QED 0.26
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: LIRJYNWOYWNOPD-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 332.81, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)n2)cc1
InChIKey: XWTSWUKUSZTLMJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: MULMJULXBQRDJB-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 359.39, ALogP 4.66, HBA 5, HBD 1, PSA 78.97, QED 0.54
Compound (SMILES): COc1ccccc1Oc1ccc(-c2cnc3ccccc3n2)cc1[N+](=O)[O-]
InChIKey: AMUIZQDUZFTYFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.37, ALogP 5.01, HBA 6, HBD 0, PSA 87.38, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)c(OC)c1
InChIKey: MVRJPJLFUVYEMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.44, ALogP 5.12, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: SCXJEKNRLAKEEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.91, ALogP 3.21, HBA 6, HBD 2, PSA 96.74, QED 0.42
Compound (SMILES): CCc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1
InChIKey: DWUFSHWKXKMCGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.25, ALogP 4.7, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(-n2nnc(-c3cc4ccccc4n3C)n2)cc1
InChIKey: DOOPFIWMVXIHFG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.34, ALogP 3.13, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1nn(C)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: MCXZXLSNFMLOST-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 1.75, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)n2)cc1)c1ccc(F)cc1
InChIKey: AOPNKWSEANVPPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.49, ALogP 2.31, HBA 8, HBD 1, PSA 126.46, QED 0.43
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)s1
InChIKey: FOJWRYINWRLRHY-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 447.46, ALogP 3.09, HBA 11, HBD 2, PSA 166.04, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: LZNXTJUHFGZVJT-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 409.51, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)OCc2cncs2)cc1
InChIKey: QUGQMWQRGKLLAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.31, ALogP 3.2, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCS(=O)(=O)C1
InChIKey: HSJCIUDXLNMNBA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8960 nM (pChEMBL 5.047999858856201)
Descriptors: MW 332.29, ALogP -0.35, HBA 8, HBD 1, PSA 145.82, QED 0.44
Compound (SMILES): Clc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: JDNIQOQUBXARKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1)c1ccco1
InChIKey: ASHNKTHYUTXCGZ-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 413.81, ALogP 3.88, HBA 6, HBD 1, PSA 87, QED 0.62
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: HMTRBVUBZDRDQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.58, ALogP 5.41, HBA 6, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1CCc1ccccc1)CCCC4
InChIKey: NOQVTQFAPWVUCH-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 446.58, ALogP 3.96, HBA 7, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): Cn1nc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: AJZAQOSGPQIVMW-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 362.43, ALogP 1.82, HBA 5, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIKey: IMILVVLIKUEUCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.76, ALogP 4.3, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: IZQXXQUGYOHPJN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9810 nM (pChEMBL 5.007999897003174)
Descriptors: MW 469.59, ALogP 4.2, HBA 6, HBD 1, PSA 64.32, QED 0.42
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)cc1
InChIKey: WRSMRIOWGWHKGT-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 336.41, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): Cc1ccc(N2CCN(C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: MMYDGNPHCSMIQF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.83, ALogP 2.99, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CN1CCc2c(sc3c2C(O)=NC(c2ccc(OC(=O)c4ccccc4)cc2)N3)C1
InChIKey: XIXPDNXVGNKHLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.51, ALogP 4.38, HBA 6, HBD 2, PSA 74.16, QED 0.49
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.Cl
InChIKey: VHANQSVHVOUFHG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.38, ALogP 4.66, HBA 6, HBD 1, PSA 85.13, QED 0.41
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1
InChIKey: JCLQZOHOUAPNEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.45, ALogP 2.21, HBA 4, HBD 2, PSA 95.16, QED 0.85
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)o1
InChIKey: WSQBJDLCLAZYOA-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.63, ALogP 3.53, HBA 8, HBD 3, PSA 153.78, QED 0.39
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3s2)c(C)c1
InChIKey: IMCXFYMTGQKLQT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.36, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1
InChIKey: QFRSUAYVIOTVCF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.36, ALogP 2.89, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCN2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.Cl
InChIKey: FHVGRUGHZQLZTK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 3.78, HBA 6, HBD 1, PSA 101.78, QED 0.41
Compound (SMILES): CCc1nnc(NC(=O)Nc2ccccc2OC)s1
InChIKey: ZLGVEGVDUCGFHL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.34, ALogP 2.75, HBA 5, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): COc1ccc(CCNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: RNDZETJWGCURPH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 3.79, HBA 6, HBD 1, PSA 64.86, QED 0.57