lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1/c(=N\C(=O)c2ccc(F)cc2)sc2cc(Br)ccc21
InChIKey: HECJELNMKRHPMI-OBGWFSINSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.23, ALogP 3.88, HBA 3, HBD 0, PSA 34.36, QED 0.64
Compound (SMILES): CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)CC1
InChIKey: NWKKZMSDXOPMTJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.48, ALogP 1.88, HBA 6, HBD 0, PSA 96.61, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c(OC)c1
InChIKey: FDVLZDNFCISBTO-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 464.54, ALogP 2.76, HBA 7, HBD 1, PSA 103.4, QED 0.64
Compound (SMILES): Cc1sc2ccccc2[n+]1CCC(=O)O
InChIKey: JEFFCLISTHLCQM-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.29, ALogP 1.97, HBA 2, HBD 1, PSA 41.18, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: KVNBYQOKHHJETJ-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 276.34, ALogP 2.93, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): N#Cc1c(O)nc(SCc2nc(N)nc(N3CCCCC3)n2)nc1-c1ccccc1
InChIKey: KPIUOEFPSCLSLN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.5, ALogP 2.77, HBA 10, HBD 2, PSA 137.73, QED 0.47
Compound (SMILES): N#CCC(=O)NNC(S)=Nc1ccccc1C(F)(F)F
InChIKey: KNOHVOJQCUDUBG-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 302.28, ALogP 2.16, HBA 3, HBD 3, PSA 77.28, QED 0.34
Compound (SMILES): O=C(NCCNC1CCN(Cc2ccccc2)CC1)c1cccs1
InChIKey: PGJASAYGTAHNBI-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 343.5, ALogP 2.73, HBA 4, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCc1ccco1
InChIKey: GHFZOGQLDARQCR-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 384.4, ALogP 2.35, HBA 8, HBD 1, PSA 98.73, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C)c2C)n(-c2ccccc2)n1
InChIKey: PCZOBTSMCFAHED-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.38, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1
InChIKey: JFSZHBISRLXGDH-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 475.34, ALogP 6.52, HBA 3, HBD 2, PSA 71.34, QED 0.35
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: SUPJGTDMYALNEY-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 362.36, ALogP 1.7, HBA 7, HBD 1, PSA 99.77, QED 0.76
Compound (SMILES): N=C(CC/C(N)=N/O)NO
InChIKey: LHYIWYMOHCIQRH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 146.15, ALogP -0.53, HBA 4, HBD 5, PSA 114.72, QED 0.16
Compound (SMILES): Cc1cccc2c1CC(C)(C)N/C2=C\C(N)=O
InChIKey: DUVCZACXAHCUHM-GHXNOFRVSA-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 230.31, ALogP 1.75, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: YLYUMXPUYCGGMI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)cc1
InChIKey: LMMLKZBINPJIBG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.5, ALogP 4.6, HBA 8, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccc(Cl)cc1
InChIKey: YDXQCIZCZITXLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.75, ALogP 4.3, HBA 5, HBD 2, PSA 98.71, QED 0.23
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)c1ccccc1
InChIKey: KEUMWDHADTXWND-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 477.61, ALogP 5.12, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): CCCOc1ccc(C2=Nc3cc(C)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: BRAINGMTMXYPMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.46, ALogP 5.13, HBA 5, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(N(C)C)cc1
InChIKey: YMTQRSLBFYXZPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.41, ALogP 3.74, HBA 4, HBD 0, PSA 49.05, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: CZMCWTZAUIPVBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.53, ALogP 3.35, HBA 8, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: NLMPZFCRMNVSFA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 250.3, ALogP 1.58, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: ABGCMAZRUAPEGV-HADQTVBISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 592.69, ALogP 4.15, HBA 8, HBD 0, PSA 118.05, QED 0.3
Compound (SMILES): COCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ICUKMXDGEZKXOO-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 499.59, ALogP 1.89, HBA 6, HBD 1, PSA 113.09, QED 0.53
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): COc1ccc(CCN)cc1O.Cl
InChIKey: KAAFITWSSODFMA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: CAZVRVVZXFTMFC-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 275.31, ALogP 4.43, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NCCCN2CCCCC2)cc(OC)c1OC
InChIKey: IRZNRDXVKOEUBB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.51, ALogP 1.82, HBA 6, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(F)c1
InChIKey: XILZHTPQWLHYCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.39, ALogP 3.27, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O
InChIKey: KNPWZUBNEQTAHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 2.72, HBA 5, HBD 1, PSA 88.48, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C
InChIKey: FOVDSOMTJNODJQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.58, ALogP 4.18, HBA 10, HBD 1, PSA 112.14, QED 0.29
Compound (SMILES): CCc1ccc(OCCNC(=O)c2ccccc2SCc2ccc(F)cc2)cc1
InChIKey: KRJGFSYZMVBTTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.53, ALogP 5.49, HBA 3, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC
InChIKey: YDBXPCPUOJDGGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 2.55, HBA 6, HBD 1, PSA 87.85, QED 0.85
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: KKDAFJDSMXLWMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.33, ALogP 4.13, HBA 5, HBD 1, PSA 89.58, QED 0.61
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: DVMJAPRWDMJBST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.53, ALogP 3.99, HBA 8, HBD 0, PSA 75.23, QED 0.33
Compound (SMILES): Fc1cccc(Cl)c1-c1nnc2ccc3ccccc3n12
InChIKey: DPRMBTOOTZWEFW-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 297.72, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)n1
InChIKey: KSXWBLCIUPCRJR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 429.23, ALogP 5.46, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cl.NNc1nc(-c2ccccc2)cs1
InChIKey: HVFGXXFFKPARFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 191.26, ALogP 2.1, HBA 4, HBD 2, PSA 50.94, QED 0.56
Compound (SMILES): COCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: BJYRINNUQDRHGN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.46, ALogP 2.77, HBA 4, HBD 3, PSA 92.45, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21
InChIKey: NODXLMGAZSOUEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.6, ALogP 4.74, HBA 7, HBD 0, PSA 53.32, QED 0.37
Compound (SMILES): Cc1ccccc1SCC(=O)OCC(=O)Nc1sccc1C(N)=O
InChIKey: WJUIJLSMCGETAY-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 364.45, ALogP 2.43, HBA 6, HBD 2, PSA 98.49, QED 0.58
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCC3)no2)c2ccccc12
InChIKey: NREPNSZABCFZJV-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 352.39, ALogP 3.65, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): CC(C)CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: OPXCAILIIYCBBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 0.17, HBA 7, HBD 2, PSA 119.01, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cccnc1
InChIKey: QOTLGSCXPSDHHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.4, ALogP 3.4, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: GUJZHCWCGRURFY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.29, ALogP 2.78, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: RKAXFNHIHLETJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.87, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.83
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: ARNPJUNLOPZOPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.33, ALogP 0.44, HBA 6, HBD 0, PSA 76.15, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)o2)cc1
InChIKey: YOSNLZCYUKAJFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.33, ALogP 2.93, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(C)cc1C
InChIKey: GERKXRKFXRYPOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 3.74, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): Nc1nnc(CSCc2cccc(Br)c2)s1
InChIKey: QKNRZGWBINMVHG-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 316.25, ALogP 3.32, HBA 5, HBD 1, PSA 51.8, QED 0.94
Compound (SMILES): Cn1nc(C(=O)NCc2cccnc2)c2ccccc2c1=O
InChIKey: UGPBMAQUYZODNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.31, ALogP 1.26, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): Cc1ccc(C2NC(=O)c3ccccc3O2)cc1
InChIKey: NAUIKHQOPHSUKM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.27, ALogP 2.82, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)CON=O
InChIKey: APNSGVMLAYLYCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 103.12, ALogP 1.34, HBA 3, HBD 0, PSA 38.66, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c(=O)n(-c2ccccc2)n1C
InChIKey: JXVCLUJUEPVWIB-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 431.48, ALogP 2.96, HBA 8, HBD 1, PSA 90.4, QED 0.48
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: BAFOSQFIPHRLNU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.35, ALogP 2.08, HBA 6, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: XKAKQQOHKFSFDM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.34, ALogP 2.47, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(c1cccs1)N(Cc1cc2ccccc2nc1O)CC1CCCO1
InChIKey: SUZJJILOIKYEER-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.46, ALogP 3.82, HBA 5, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3c4c(sc32)CCCC4)c1
InChIKey: NKAMWOGMZRVLED-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.57, ALogP 3.75, HBA 8, HBD 1, PSA 91.56, QED 0.44
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIKey: GGZJKPRSUJGBQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.35, ALogP 1.38, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O
InChIKey: OLJRJQDLPSPQSQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.51, ALogP 3.47, HBA 4, HBD 2, PSA 81.75, QED 0.7
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCCC4)cc32)c1
InChIKey: NIUVJBLSIOUYCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.56, ALogP 4.22, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: PZMQVMXXJJCIDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.42, ALogP 1.66, HBA 7, HBD 1, PSA 118.29, QED 0.72
Compound (SMILES): COc1ccccc1CNC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: BQDVEOONGYMQQU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.37, ALogP 2.57, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): Cc1cccc(-c2nc3c4ccccc4nc(N4CCN(c5ccccc5F)CC4)n3n2)c1
InChIKey: MKKPPRSBAWYQTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.51, ALogP 4.72, HBA 6, HBD 0, PSA 49.56, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CN2CCCCCC2)cc1
InChIKey: CFJBKBOHFCEMOZ-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 260.42, ALogP 3.91, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)c1
InChIKey: ANKNVCPUPWBADA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.62, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CCN(C#N)c1nc(NC(C)C)nc(NC(C)(C)C)n1
InChIKey: WTNFWUQCPXKQJY-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 277.38, ALogP 2.21, HBA 7, HBD 2, PSA 89.76, QED 0.63
Compound (SMILES): COc1ccc(-n2ncc(C(=O)NCc3ccco3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: XBAXMBWMNREHDQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.57, ALogP 4.52, HBA 7, HBD 1, PSA 98.83, QED 0.56
Compound (SMILES): NC1=NC(c2cccc(O)c2)n2c(nc3ccccc32)N1
InChIKey: UJXNLWAADFYTII-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 279.3, ALogP 2.03, HBA 6, HBD 3, PSA 88.46, QED 0.64
Compound (SMILES): CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: ZBOFMIDXABJJBH-ZHACJKMWSA-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 355.39, ALogP 3.69, HBA 6, HBD 1, PSA 73.86, QED 0.44
Compound (SMILES): CCOc1nc(NCCO)nc(Nc2ccc(Cl)cc2)n1
InChIKey: SMMCQSAJDJGYAV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.76, ALogP 2.07, HBA 7, HBD 3, PSA 92.19, QED 0.72
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCNC(=O)C1
InChIKey: RIIPFNMEZDTVQS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.42, ALogP 2.12, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1-c1ccccc1
InChIKey: XLHXZNAZCQBPPG-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 409.52, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)C(c1ccccc1)c1ccccc1
InChIKey: HUECDTMZCZRBJS-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 354.48, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CC1CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc21
InChIKey: CVNMNGDFYKHBRQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.34, ALogP 4.2, HBA 4, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)NNC(=O)Cc1ccccc1
InChIKey: XCNJSHKVIYBEQC-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 377.24, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Brc1ccc(-c2noc(CCc3ccccc3)n2)o1
InChIKey: DGTBUSDRHDFRAW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.16, ALogP 3.88, HBA 4, HBD 0, PSA 52.06, QED 0.73
Compound (SMILES): c1ccc(NCCCNc2ccccc2)cc1
InChIKey: JQMRSZJEVQNIPB-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 226.32, ALogP 3.6, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)cc1)Cc1nnc(-c2ccc(F)cc2)o1
InChIKey: LMBHEVPFKSYNGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.41, ALogP 3.34, HBA 6, HBD 1, PSA 80.49, QED 0.64
Compound (SMILES): c1ccc(CSc2nc3c[nH]cnc-3n2)cc1
InChIKey: IGOVQXQGQHKPLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 242.31, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCC(=O)Oc1ccc2c(=O)c(-c3ccc4ccccc4n3)c(CC)oc2c1C
InChIKey: WEYNIQSFQCQMTP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.44, ALogP 5.19, HBA 5, HBD 0, PSA 69.4, QED 0.36
Compound (SMILES): COCCn1c(SCC(=O)N2CCC(C)CC2)nc2c3ccccc3nc-2c1O
InChIKey: WEDLSHSZFBAUEF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.53, ALogP 3.24, HBA 7, HBD 1, PSA 80.48, QED 0.49
Compound (SMILES): Cc1oc(C)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: LGMLBDMORBHMHE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.45, ALogP 3.66, HBA 5, HBD 4, PSA 145.94, QED 0.41
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: OONRXGYHHCSKPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.46, ALogP 3.75, HBA 5, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIKey: NSKJLHCWWSGIDZ-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 394.43, ALogP 2.8, HBA 8, HBD 0, PSA 73.09, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1
InChIKey: QSHYNPDWHULQOC-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 429.52, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): COc1cccc(Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: MVUDKBWJWGPPMZ-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 371.44, ALogP 1.56, HBA 8, HBD 1, PSA 83.08, QED 0.71
Compound (SMILES): c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: JRSBHHYFFJHVFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.38, ALogP 5.6, HBA 3, HBD 0, PSA 35.01, QED 0.49