lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2ccccn2)cc1
InChIKey: ATAOJLWLZIWXIZ-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 362.41, ALogP 1.08, HBA 6, HBD 2, PSA 112.45, QED 0.47
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1
InChIKey: VZVKKWSFCAQRMJ-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 299.28, ALogP 2.21, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)c(NCc3ccccc3)cc21
InChIKey: DCPRGNCCVPDJHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.5, ALogP 3.43, HBA 6, HBD 2, PSA 85.13, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2ccccc2OCC)CC1
InChIKey: OQKFZRXOMVMWAX-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 422.6, ALogP 3.49, HBA 5, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc2C1
InChIKey: GSKIGNVZHUYQIW-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 286.29, ALogP 1.38, HBA 5, HBD 0, PSA 81.27, QED 0.63
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C\NN1CCOCC1
InChIKey: ZKOFYBCTHYTOML-OWBHPGMISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 0.03, HBA 6, HBD 2, PSA 90.98, QED 0.58
Compound (SMILES): CC(C)c1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1
InChIKey: ZYGYAUYBZQUPEF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.55, ALogP 4.11, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIKey: QDYMQCVOXZHZBP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 303.38, ALogP 2.95, HBA 1, HBD 1, PSA 32.98, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HCDDRTVLFZEHEY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.66, ALogP 5.47, HBA 6, HBD 1, PSA 96.44, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: BKQMZJWYJBXQEG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.37, ALogP 2.19, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccc(F)cc1
InChIKey: GCXCNIKJMGEBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.55, ALogP 4.69, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): COc1ccc(C(C(=O)NCCC(C)C)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1OC
InChIKey: WGLWXVWFZLFPIS-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 507.61, ALogP 1.57, HBA 9, HBD 4, PSA 170.1, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1cccc(C)c1
InChIKey: CHGSFIOSMZQYJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.63, ALogP 2.73, HBA 7, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: FRXHKEKVJAEVCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.29, ALogP 2.78, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ORZBJNBCIDLGNT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.32, ALogP 1.85, HBA 5, HBD 1, PSA 76.07, QED 0.87
Compound (SMILES): O=C(C1CCN(Cc2cccs2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: YTVPZIDVUOIPEI-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 427.57, ALogP 3.03, HBA 6, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): Nc1nccc(/C=C/c2ccc(Cl)cc2)n1
InChIKey: SLOHOIHDYJQRHM-ZZXKWVIFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 231.69, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(N2CC(C)(C)C2=O)cc1
InChIKey: PHGOCHSYEFNMQT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.28, ALogP 2.02, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: BPDROWZKSOVZHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.49, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1
InChIKey: RPLIOQMEOGAXQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.47, ALogP 3.23, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BJDQCQJHTXSKDW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.3, ALogP 2.62, HBA 6, HBD 1, PSA 105.92, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(CSc2ccccc2)cc1
InChIKey: DJMWLCYJQLJALA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.33, ALogP 5.99, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CC(C)CC2
InChIKey: IUCOHUQEFHXECI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.42, ALogP 3.29, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O
InChIKey: VKVXUGLRAZRDND-NTCAYCPXSA-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 370.41, ALogP 4.27, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): Cl.O=C(CNCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: QWGRGNXBUPSBKU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: OGONIROXPIPVDK-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 315.37, ALogP 3.04, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCCCNC(=O)c1cc2ccccc2s1
InChIKey: QDQGTLZCBBLLDA-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 233.34, ALogP 3.43, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc(OC(=O)c3ccco3)c2)SC1=S
InChIKey: XASBEHKDPVRWHX-MDWZMJQESA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29470 nM (pChEMBL 4.53000020980835)
Descriptors: MW 389.41, ALogP 2.78, HBA 7, HBD 1, PSA 97.05, QED 0.36
Compound (SMILES): CCCCC(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIKey: REEQLESKXWYQRN-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 365.43, ALogP 3.71, HBA 5, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CCc1nn(CC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12
InChIKey: OWIHTJQAIBTNKK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.46, ALogP 2.18, HBA 8, HBD 1, PSA 100, QED 0.47
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1ccc2c(c1)OCO2
InChIKey: JIZJNUXRMDBUDS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.42, ALogP 3.82, HBA 7, HBD 1, PSA 99.64, QED 0.48
Compound (SMILES): COc1ccc(C2CCCN2C(=O)Nc2ccc(C)c(C)c2)cc1OC
InChIKey: ARWCZZOHRBHEQO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.45, ALogP 4.69, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc(OC)c1OC
InChIKey: MGNBZFNNLNFKBW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.45, ALogP 1.9, HBA 8, HBD 0, PSA 103.99, QED 0.73
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2cncn2)nc1
InChIKey: GLAZOYQCJSGKPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.27, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: UWDWFPJCNDJCLV-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 462.53, ALogP 1.94, HBA 8, HBD 0, PSA 68.3, QED 0.45
Compound (SMILES): CCc1ccc(OCC(=O)Nc2nc[nH]n2)cc1
InChIKey: CBURGJOQDWHGSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.27, ALogP 1.38, HBA 4, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1
InChIKey: UADCFLQVMSLGQK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.32, ALogP 0.21, HBA 7, HBD 0, PSA 82.37, QED 0.8
Compound (SMILES): CC(C)N1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O
InChIKey: NURFFHYACRKCDT-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 330.41, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)N2CCOCC2)cc1
InChIKey: LQQFYXHUNITBSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.27, ALogP 3.73, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1
InChIKey: XGYQOIZECFEVCH-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 394.46, ALogP 3.94, HBA 6, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C
InChIKey: QLSKQTIFKMUQDX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.45, ALogP 4.8, HBA 6, HBD 1, PSA 94.47, QED 0.37
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1F
InChIKey: BYLPNCMTNANHEY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.22, ALogP 2.99, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1
InChIKey: AKKSUUAPTQRECG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.46, ALogP 3.45, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CCSc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: JACNSHIQJWFLGB-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 275.38, ALogP 2.58, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21
InChIKey: OLHLERDPOJIZDK-ZHACJKMWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 1.73, HBA 6, HBD 0, PSA 86.96, QED 0.73
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccccc2)CC1
InChIKey: FIHBFVFWDBIKJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 3.15, HBA 3, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCCO)cc1
InChIKey: DKQJTEWWOPBFPK-TWRULGIXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)cc1
InChIKey: ORPYVXMJEBECIP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 5.95, HBA 5, HBD 1, PSA 70.89, QED 0.49
Compound (SMILES): O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIKey: SYJICAYMLDAVHE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.92, ALogP 5.46, HBA 4, HBD 0, PSA 46.09, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1C
InChIKey: QXILRMOSTJMQGA-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 337.42, ALogP 0.88, HBA 6, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): Cc1occc1C(=O)NNC(=O)Cc1ccccc1
InChIKey: PFJCQWNSEOWGBL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.28, ALogP 1.59, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)c2oc3ccccc3c2n1
InChIKey: BDPMEKWOLWNMFG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.4, ALogP 3.69, HBA 6, HBD 1, PSA 81.16, QED 0.44
Compound (SMILES): CC1(C(=O)N2CCOCC2)CC1(Cl)Cl
InChIKey: OOUZPAHXXHUISZ-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 238.11, ALogP 1.43, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: YKUDSEKRLNZNTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.2, HBA 2, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): CC(Sc1nc2ccccc2n1C)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: HOKNGCXZVLALHR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.54, ALogP 4.96, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): COc1cccc(C2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1OC
InChIKey: SKRVLZYXMOTLRB-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 454.48, ALogP 2.57, HBA 8, HBD 1, PSA 97.77, QED 0.61
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)N2CCc3ccccc32)c1CC
InChIKey: HEGHKXVYCIXGFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 4.5, HBA 4, HBD 0, PSA 59.5, QED 0.57
Compound (SMILES): CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Br)cc2)C1
InChIKey: VDUYGFTYAXNXLA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.27, ALogP 3.74, HBA 5, HBD 1, PSA 96.04, QED 0.58
Compound (SMILES): CC(=O)c1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: KRSGOHOGXBDPAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.31, ALogP 1.71, HBA 4, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): Br.CCOc1ccc(C2=CS/C(=C(\C#N)c3nnc4n3CCCCC4)N2CC)cc1
InChIKey: QTVKDVMVDNHOEH-MLWJBJAVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.54, ALogP 4.66, HBA 7, HBD 0, PSA 66.97, QED 0.67
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1OC
InChIKey: CYDQMNJMSLDSJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.55, ALogP 4.81, HBA 6, HBD 1, PSA 81.01, QED 0.53
Compound (SMILES): COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIKey: RSVJFSYTDHCFMC-SWHYSGLUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.36, ALogP 2.6, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): O=C(CCN1CCOCC1)c1ccc2c(c1)OCCO2
InChIKey: WYBQVELTNLULLT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.32, ALogP 1.36, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)o2)cc1
InChIKey: MRYALCVEKNGGIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 2.67, HBA 7, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): CN(C)CCNc1oc(COc2ccc(-c3ccccc3)cc2)nc1C#N
InChIKey: DSWJVWIYKYYRPS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.43, ALogP 3.77, HBA 6, HBD 1, PSA 74.32, QED 0.66
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCC(c2ccccc2)C1
InChIKey: JKBAMUKXKNEXLN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.86, ALogP 4.53, HBA 1, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1)c1ccccc1
InChIKey: HLVLGXPXXYFGHD-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 420.53, ALogP 3.85, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AZQHKULVKXKJLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.52, ALogP 4.22, HBA 6, HBD 2, PSA 113.66, QED 0.46
Compound (SMILES): CC(=O)NC(c1ccc2ccccc2c1)c1ccc2cccnc2c1O
InChIKey: XYWUROGWOKDNIK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 4.32, HBA 3, HBD 2, PSA 62.22, QED 0.58
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(CCO)CC2)c(C)c1
InChIKey: WQDXSPXPVSPLCB-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 312.44, ALogP 0.91, HBA 4, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: UXUBZXKQXUGYCB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.19, ALogP 4.51, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(O)CCCCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: JYKBXXQBEUWPKK-WYMLVPIESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 2.4, HBA 5, HBD 3, PSA 121.78, QED 0.44
Compound (SMILES): Oc1cc(Nc2ccccc2)cc2cccnc12
InChIKey: WDHZRROLBWFALG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1c[nH]cn1
InChIKey: YBEASKBZVWVVSJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 0.39, HBA 4, HBD 2, PSA 95.16, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccn(Cc3ccccc3F)c(=O)c2=O)cc1
InChIKey: KBUYIMRKLVOCHN-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 324.36, ALogP 2.55, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VAKDVAAZZLCNMS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 526.59, ALogP 2.36, HBA 8, HBD 2, PSA 134.77, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(O)nc3cc4c(cc23)OCCO4)cc1
InChIKey: YLIGDYQQZUVHEH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.29, ALogP 3.29, HBA 6, HBD 1, PSA 94.72, QED 0.57
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1
InChIKey: KDTXZMQLDJGXRG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.19, ALogP 3.08, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: RTSMMQHLPOROTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 3.74, HBA 5, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)oc2ccc(Br)cc12
InChIKey: KPKVEJOZJFTQMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.2, ALogP 4.13, HBA 2, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): Cc1cccc(N=Nc2c(C)nn(-c3ccccc3)c2N)c1C
InChIKey: PJMWKABOWUBKAB-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 305.39, ALogP 4.8, HBA 5, HBD 1, PSA 68.56, QED 0.71
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: FHCDGFKAQRFLPO-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 371.42, ALogP 1.41, HBA 6, HBD 0, PSA 61.8, QED 0.81
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCOCC3)c(O)n2n1
InChIKey: WEZBSDFESOJVAM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.44, ALogP 2.29, HBA 8, HBD 1, PSA 62.89, QED 0.79
Compound (SMILES): CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1
InChIKey: CWGMWBNFAXOQQG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.44, ALogP 2.62, HBA 6, HBD 1, PSA 86.24, QED 0.54
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1
InChIKey: ATNCWBFLPBFIPS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.54, ALogP 4.66, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2cccs2)=NS1(=O)=O
InChIKey: XWRFNUJAOIKMJD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 62191 nM (pChEMBL 4.210000038146973)
Descriptors: MW 431.42, ALogP 3.15, HBA 5, HBD 1, PSA 88.07, QED 0.81
Compound (SMILES): CCOc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: XFGYHYOLNZGAMD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.78, ALogP 4.54, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): CCCCNC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: IMVLRNUNYNDBNM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.36, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1ccco1
InChIKey: NJHFRHMOFXRLEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.26, ALogP 2.64, HBA 6, HBD 1, PSA 81.16, QED 0.78