lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccncc1
InChIKey: NLYFHHWXTXZGLT-SDXDJHTJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.35, ALogP 2.62, HBA 3, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4n3C)CC2)cc1
InChIKey: HCJTYUNSXWECJD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.51, ALogP 2.39, HBA 5, HBD 0, PSA 58.44, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: FRUXRPWKBWGSKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.34, ALogP 1.24, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SKLQEDHKPXCTNN-LBPRGKRZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.34, ALogP 3.16, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCn1c(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: GMSHABGSQIATKT-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 534.59, ALogP 1.81, HBA 10, HBD 1, PSA 138.29, QED 0.36
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1cccc(F)c1
InChIKey: IGPAXPDDOFQVOW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.5, ALogP 5.98, HBA 4, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCN)cc1.Cl
InChIKey: HTTQZYJSFAMGOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1c1ccccc1
InChIKey: KECCLAZXDVQWSB-IQHZPMLTSA-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 452.51, ALogP 3.21, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): COC(=O)c1nnn(-c2ccccc2)c1N
InChIKey: XELSIYWNEIGXMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 218.22, ALogP 0.64, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N2CCCc3ccccc32)cc1
InChIKey: FROQPKCHSXDQLR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 3.68, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1cc(-c2[nH]nc3c2C(c2cccc(O)c2)C(C#N)=C(N)O3)c(C)s1
InChIKey: NOGWYDQDPPVXRE-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 364.43, ALogP 3.68, HBA 6, HBD 3, PSA 107.95, QED 0.64
Compound (SMILES): CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
InChIKey: LWKSSHLNCJUBSP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1004.13 nM (pChEMBL 6)
Descriptors: MW 474.51, ALogP 5.24, HBA 5, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CNc1ccccc1N1CCCCC1
InChIKey: BUYAWYMBNCMSQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCOc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC)c3C)C2)cc1OC
InChIKey: PWUIQMAYTUMYNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 3.43, HBA 5, HBD 1, PSA 77.62, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIKey: QDWOMEADNZNOIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.83, ALogP 5.13, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)CSCc2c(C)noc2C)c(Cl)c1
InChIKey: YXQZPTDTPSSGJY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.86, ALogP 4.43, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)-c1c(c(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)nn1C)CS2
InChIKey: SZPSTOIFLTUHFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.01, ALogP 4.93, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1C
InChIKey: VEJILAIRZFXQJG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.39, ALogP 4.08, HBA 3, HBD 1, PSA 57.82, QED 0.79
Compound (SMILES): COc1ccc(OCc2nc(N)nc(Nc3cccc(C)c3C)n2)cc1
InChIKey: JUFXDXCIZOTKQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 3.4, HBA 7, HBD 2, PSA 95.18, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)cc1
InChIKey: XBAWWVIJPPOYJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.91, ALogP 4.45, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): Cc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1
InChIKey: LLROHWVUIUDROT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.39, ALogP 5.12, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc1C
InChIKey: FJOGYEJMKCZEEM-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 407.47, ALogP 3.95, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1
InChIKey: LGXJRNOXOGGYME-XLIONFOSSA-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 442.48, ALogP 2.98, HBA 5, HBD 1, PSA 62.24, QED 0.66
Compound (SMILES): CCOC(=O)CON1C(=O)C(=O)N(OCC(=O)OCC)C2CCCCC21
InChIKey: PCHPUXDAARVCEN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.37, ALogP -0.04, HBA 8, HBD 0, PSA 111.68, QED 0.43
Compound (SMILES): Cc1ccc(C)c(Nc2ccc(C(=O)NCCc3ccccc3)cn2)c1
InChIKey: OLJNDBHOHBTRFV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.45, ALogP 4.41, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)oc2ccc(Br)cc12
InChIKey: ZNLCGGAWWQQTOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.27, ALogP 5.41, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: OOGRKBDFVXQLBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.39, ALogP 3.09, HBA 7, HBD 1, PSA 95.71, QED 0.7
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIKey: WQRLMRYCRGTIFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.25, ALogP 5.21, HBA 4, HBD 1, PSA 80.65, QED 0.45
Compound (SMILES): O=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl
InChIKey: KFJXRBOAMJVJNS-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 424.91, ALogP 4.68, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: VOAGRCWYJDZBFU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.34, ALogP 3.65, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: QHTVWVPIFXIBKA-WEVVVXLNSA-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 375.22, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)ccc1OC
InChIKey: RCEANUNURZUXKV-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 400.44, ALogP 4.11, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@@H]21
InChIKey: XOTAUVVVGOFPMZ-JKLQHZFJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: WRJSINMWOUAMIA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 476.6, ALogP 4.87, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CC(CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1)c1ccccc1
InChIKey: NZYDXTKMMYOGEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.65, ALogP 6.31, HBA 5, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): Oc1ncccc1-c1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: WETRQKBZSCHOJO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.79, ALogP 4.51, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: OGWAVYRLKFWRKO-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 317.8, ALogP 4.05, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MMWFUCSSPHYYIH-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 383.26, ALogP 3.44, HBA 6, HBD 0, PSA 68.09, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)C(C)(C)c2ccccc21
InChIKey: MJJPVBPYKNPLLL-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.38, ALogP 3.26, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccccc1
InChIKey: BRQQKJVHGBEXCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.28, ALogP 2.3, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CCSc1nc2ccccc2n1CC(N)=O
InChIKey: DSWDCDMVTNOAGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.31, ALogP 1.63, HBA 4, HBD 1, PSA 60.91, QED 0.82
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(c1=O)SC(C)C2
InChIKey: GGZJQADAVIYZCZ-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 389.55, ALogP 3.65, HBA 6, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCCc2ccc(F)cc2)c1
InChIKey: ROMZMJGENGQROZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 316.33, ALogP 2.13, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(CCC(C)C)cc2c1c(=O)oc1ccccc12
InChIKey: XVSLXAPRGNLYEX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 3.89, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KTIWNPJTYVRNQE-BZZCMJIQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 686.73, ALogP 5.76, HBA 7, HBD 0, PSA 93.97, QED 0.22
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCCC1
InChIKey: OFCINMMMXAVXGD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.94, ALogP 2.73, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(Br)c1
InChIKey: QVDJBFDWJJWYCS-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 430.26, ALogP 2.69, HBA 7, HBD 2, PSA 104.29, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(C)cc3c2=O)cc1
InChIKey: FMCSPCKZBWUPSV-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 482.54, ALogP 4.51, HBA 6, HBD 1, PSA 86.63, QED 0.41
Compound (SMILES): O=C(NCCc1ccccc1)c1nc[nH]n1
InChIKey: SEEGOBWRKMYMGT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 216.24, ALogP 0.78, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)c1
InChIKey: CIUKNHJVOFJARU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.45, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3nc(C4CCCCC4)oc3c2)nc1
InChIKey: AFFTYZFJQNZORH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.46, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VRWQJCYLQANJED-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 476.57, ALogP 2.19, HBA 5, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HVUNRYPLVJSQIX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 453.52, ALogP 2.21, HBA 5, HBD 3, PSA 127.59, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.OC(CNc1ccccc1)Cn1ccc2ccccc21
InChIKey: UAZBDMHDTJOXRW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.34, ALogP 3.11, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIKey: ZUESQUYDMKKGHU-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 459.53, ALogP 4.29, HBA 5, HBD 2, PSA 105.23, QED 0.46
Compound (SMILES): Fc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1
InChIKey: MDPWXYGJJWGCNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 1.99, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IWKYVALKUMPWNX-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 378.81, ALogP 3.08, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1
InChIKey: RPTXLPNBHVSGOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.59, ALogP 3.55, HBA 7, HBD 1, PSA 93.53, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VHSPZTGEFCPZOL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94094 nM (pChEMBL 4.026000022888184)
Descriptors: MW 356.38, ALogP 2.21, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)C1=CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: HEUDXYFPKPJPJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.47, ALogP 2.37, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1
InChIKey: PPZRWTWOIPKTKX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.51, ALogP 5.15, HBA 6, HBD 1, PSA 80.91, QED 0.35
Compound (SMILES): COC(=O)c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: OVUIIQXTDNFOCC-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 265.26, ALogP 1.3, HBA 5, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): COCCC1CCCCN1C(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1
InChIKey: BUUAOQHAGMJAAW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.59, ALogP 4.5, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1)c1ccccc1
InChIKey: RONSRWCCLPNVLQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.26, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(OC)cc2)n1
InChIKey: GWERYNSRNNVXES-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.93, ALogP 3.78, HBA 6, HBD 0, PSA 89.46, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KUVSQOBYZQQDQR-SFHVURJKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.94, ALogP 4, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1
InChIKey: WYIWWGHVVJMUJH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.26, ALogP 2.6, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCOC(=O)c1cc(NC(=O)COC)ccc1O
InChIKey: WOOVKKDCOXQQLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.25, ALogP 1.15, HBA 5, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3n2)cc1OC
InChIKey: NSKJEEGTWCZRHT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 511.29, ALogP 5.99, HBA 6, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): CC(N=C(S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C
InChIKey: WDOSJUOKMFKKIP-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 304.38, ALogP 4.84, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(CCO)CC1)N1CCCCC1
InChIKey: ADTGMKALEWQTBT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.48, ALogP 0.37, HBA 6, HBD 1, PSA 76.98, QED 0.82
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(SC)nc3ccccc32)cc1
InChIKey: YVTQQBUMRYYLDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.44, ALogP 3.96, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccc(OC(F)F)cc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: BQQOMHYXULQMDI-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.43, ALogP 4.77, HBA 3, HBD 0, PSA 27.27, QED 0.59
Compound (SMILES): C=CCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O
InChIKey: JGORQOQANZOVIZ-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 296.4, ALogP 3.87, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Nc1ncncc1-c1ccc([N+](=O)[O-])cc1
InChIKey: ILWLKSVMDBARRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.2, ALogP 1.63, HBA 5, HBD 1, PSA 94.94, QED 0.61
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2ncnn2C1c1cccs1
InChIKey: ORKADUSJDCLKCH-BENRWUELSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.35, ALogP 2.84, HBA 7, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): CC(=O)c1cccc(N=C(S)N2c3ccccc3CC2C)c1
InChIKey: QTSRZGPCSXQDEZ-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 310.42, ALogP 4.26, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(F)cc1
InChIKey: CXAHZPCPWMVVSS-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 439.49, ALogP 4.21, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): S=C(NCCCc1ccccc1)NC1CCCCC1
InChIKey: WBVQIFRQTDIGJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.45, ALogP 3.42, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): c1ccc(C2=NN=C(c3ccco3)Nc3ccccc32)cc1
InChIKey: XVKZTPNOYZYYLH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.32, ALogP 3.9, HBA 4, HBD 1, PSA 49.89, QED 0.78
Compound (SMILES): c1cncc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: ZAQFEYZBEQAOHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.39, ALogP 2.86, HBA 5, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: VAIOYBGCRKQGIK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.5, ALogP 4.17, HBA 5, HBD 0, PSA 58.98, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)no1
InChIKey: WRDBBMDDIXZDEE-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 398.46, ALogP 2.79, HBA 5, HBD 2, PSA 104.54, QED 0.71
Compound (SMILES): N=C(CCS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccccc1C(F)(F)F
InChIKey: QHSODUVKFCSEIW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.82, ALogP 3.86, HBA 5, HBD 2, PSA 96.32, QED 0.42