lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CIOAJOQLXNPPEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.92, ALogP 4.06, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): Cn1c(SCc2ccc(F)cc2)nnc1-c1cccs1
InChIKey: PTBOVXACVWXRBG-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 305.4, ALogP 3.98, HBA 5, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: PKMPYZYTZCVUJD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 482.6, ALogP 3.84, HBA 6, HBD 1, PSA 77.1, QED 0.42
Compound (SMILES): Cc1ccnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIKey: WRIVVFYTWUVFME-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.51, ALogP 0.07, HBA 10, HBD 1, PSA 104.94, QED 0.46
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)O
InChIKey: ZPZUMLRLOBUPQV-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 346.36, ALogP 3.16, HBA 5, HBD 2, PSA 109.54, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)c1
InChIKey: HEYCWCPCMVQEEN-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 297.35, ALogP 3.12, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)CC(c2ccc(N(C)C)cc2)C3)cc1
InChIKey: WIOGHOZCTQHLQO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.52, ALogP 4.97, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21
InChIKey: VVBHFDONSYSNHM-BDTNDASRSA-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 436.47, ALogP 3.24, HBA 5, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CCOc1cc(C(C#N)N2CCCCC2)ccc1OC
InChIKey: TVTWHOLZDCEQAO-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 274.36, ALogP 3.14, HBA 4, HBD 0, PSA 45.49, QED 0.83
Compound (SMILES): CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
InChIKey: NKHJSXMQORSKSJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.46, ALogP 1.4, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: VHVAZSXWMJABED-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 351.24, ALogP 2.95, HBA 4, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@H]23)cc1
InChIKey: PKJVNUYZUVSXDP-BWPGZNMSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 565.58, ALogP 1.96, HBA 10, HBD 3, PSA 156.22, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: XEBRRPVKJKMNKG-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 361.85, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1
InChIKey: QAKWALYIMHGOBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 265.34, ALogP 2.14, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): O=C1CCCC=C1[C@@H](O)COCc1ccccc1
InChIKey: JXAJQWAQLUWDOE-HNNXBMFYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 246.31, ALogP 2.24, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccccc2N2CCCCC2)ccc1C(C)C
InChIKey: BLSNPERSEFGQCH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.51, ALogP 5.13, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1OC
InChIKey: LCJYMROXDQKQAA-LJQANCHMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.48, ALogP 2.47, HBA 5, HBD 1, PSA 62.24, QED 0.79
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccco1
InChIKey: KDUFPSSPSXBWHD-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 378.41, ALogP 3.92, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)NC1CCS(=O)(=O)C1
InChIKey: MPQBQZIGWLZGBQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.36, ALogP -0.36, HBA 7, HBD 1, PSA 106.84, QED 0.82
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: HBLVKPBMNZAPIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.88, ALogP 5.07, HBA 6, HBD 1, PSA 84.15, QED 0.45
Compound (SMILES): Cc1cc(O)nc(SCc2cccc(F)c2)n1
InChIKey: COBGMWZHJQWVIG-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 250.3, ALogP 2.92, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIKey: HOQITGNXLUTLNE-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 317.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1OC
InChIKey: KNFHQDYDEDKZOL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.51, ALogP 2.7, HBA 8, HBD 1, PSA 106.79, QED 0.52
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: JWBMWESATYYMEB-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 453.59, ALogP 4.6, HBA 5, HBD 0, PSA 53.74, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)n2)CC1
InChIKey: YNTFCSYNOLTOOA-MDZDMXLPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.82, ALogP 3.1, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2cc3ccccc3cc2O)c1
InChIKey: BWXSBAZIOOCVIO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 444.54, ALogP 2.43, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): COC(=O)C1C(=O)C(C(=O)/C=C/c2ccccc2)C(=O)CC1(C)C
InChIKey: FNNWAQYAEWAHFA-MDZDMXLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.36, ALogP 2.24, HBA 5, HBD 0, PSA 77.51, QED 0.48
Compound (SMILES): CNC(=O)CC(C(=O)O)c1ccc(OCC(C)C)cc1
InChIKey: XQESYXHSGQLCNC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.34, ALogP 2.03, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(=O)/C(=C\Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ZAHBWFGMZWCBQE-FOWTUZBSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.33, ALogP 3.21, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(OC)c1
InChIKey: ARIMUOAESKSPMJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): O=C(CN1CCOCC1)NNC(=S)Nc1ccccc1
InChIKey: RNQDLQSKFLUEIT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.38, ALogP 0.34, HBA 4, HBD 3, PSA 65.63, QED 0.55
Compound (SMILES): CC(C)=CC(=O)Nc1ccccc1C(N)=O
InChIKey: QUBSGMHVLICNLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.26, ALogP 1.69, HBA 2, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
InChIKey: NELFVCYPOVDLKP-XHLNEMQHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 561.15, ALogP 5.39, HBA 5, HBD 1, PSA 55.89, QED 0.3
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: WGAIABYRNAOVQF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 5035.4 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.4, ALogP 3.31, HBA 6, HBD 0, PSA 76.57, QED 0.52
Compound (SMILES): Cc1cc(Cl)cc(Br)c1OCCCCn1cncn1
InChIKey: VGMFXCMLXNZUJD-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 344.64, ALogP 3.86, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c1n2C
InChIKey: MKWMMOWYGMZVTJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 2.71, HBA 7, HBD 0, PSA 73.96, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: UDBSBBLVIUREIA-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 372.49, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIKey: CIOOPFLWOJNAFD-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 311.3, ALogP 1.61, HBA 7, HBD 0, PSA 83.31, QED 0.68
Compound (SMILES): O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1
InChIKey: TUYRVTQKGVBZSK-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 440.92, ALogP 2.97, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC2CCO)CC1
InChIKey: MDPMYGUAEAFIOS-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 446.04, ALogP 4.34, HBA 5, HBD 1, PSA 43.09, QED 0.69
Compound (SMILES): CCOP(=O)(Nc1ccc(C)cn1)OCC
InChIKey: LMCGOFOKSBILFF-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 244.23, ALogP 2.98, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): Cc1nnc(SCc2ccc(F)cc2)s1
InChIKey: MJJRSYAKOCJHOE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.33, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.77
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIKey: PLWBYFKPYLOSOG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 449.47, ALogP 2.29, HBA 8, HBD 2, PSA 161.26, QED 0.41
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21)N1CCOCC1
InChIKey: SPLLUQQFCXOLIH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.47, ALogP 2.61, HBA 5, HBD 0, PSA 68.61, QED 0.64
Compound (SMILES): C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIKey: IKWANPODWABKCN-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 378.45, ALogP 2, HBA 6, HBD 0, PSA 85.68, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccco1
InChIKey: LNZASVBSYQUPFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.42, ALogP 1.54, HBA 5, HBD 1, PSA 88.85, QED 0.87
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)NCc1ccccn1
InChIKey: REMYWSNKZZITLZ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 335.2, ALogP 2.93, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: FBKXMUJLHIWBRY-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.28, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCc1ccccc1Br
InChIKey: VMKJVHXHMXSDME-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.31, ALogP 3.51, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): Fc1ccccc1N=C(S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: CVSXQUPVIJEQLG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 68380 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.44, ALogP 3.69, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)c1C
InChIKey: BFZPGUWYMLOQGR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.45, ALogP 2.62, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CC(C)(C)SCCNC(=O)c1ccccc1
InChIKey: VNVDPAPNZKLPEU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 237.37, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: KNGXDMGNWUBXJG-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 468.6, ALogP 4.56, HBA 5, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): CCn1cnc2cc(NCc3ccc(OC)cc3)ccc21
InChIKey: BTUKXUOJPKBPIP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1
InChIKey: KULPPJVCBSVRON-VAWYXSNFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.37, ALogP 3.21, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2
InChIKey: CXXKLSGXAQMAGZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.29, ALogP 2.05, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: GAROWWWMANTEFU-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 415.99, ALogP 5.49, HBA 4, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2N2CCNCC2)cc1
InChIKey: BDMAQWDKNOAJKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.39, ALogP 1.25, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1
InChIKey: CGRBGEGNEXDWIP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.2, ALogP 3.79, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): Cc1cccc(-c2nnc(SCc3cc(=O)c4c(C)cc(C)cc4[nH]3)[nH]2)c1
InChIKey: YAONIJWDWSGNML-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.49, ALogP 4.53, HBA 4, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): C=CCn1c(SCC(C)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: DRPPPZKGJLSPLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.46, ALogP 3.89, HBA 7, HBD 0, PSA 65.1, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)CCn1ccnc1
InChIKey: PZOKVEFNEZPUDE-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 259.31, ALogP 2.31, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)CC1
InChIKey: HECFHHJKMJXGKZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.61, ALogP 3.44, HBA 10, HBD 1, PSA 106.42, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)SC1=S
InChIKey: RARMXMDEVBVFSN-WEVVVXLNSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 1.67, HBA 5, HBD 2, PSA 94.91, QED 0.64
Compound (SMILES): CCn1nc(C(=O)NNC(=O)COc2ccccc2C)c2ccccc2c1=O
InChIKey: AWZLCYZBVWXNTG-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 380.4, ALogP 1.56, HBA 6, HBD 2, PSA 102.32, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cccs1
InChIKey: OENYAGZGZMOEBU-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.93, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: YADRXEKTNUFSMT-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 = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 458.54, ALogP 1.44, HBA 8, HBD 1, PSA 102.64, QED 0.58
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)N1CCCc2ccccc21
InChIKey: PDXWXBYZLSUETN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.44, ALogP 2.73, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)OCC1=O
InChIKey: ODJBFSHHCNDWOS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.25, ALogP 1.47, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C
InChIKey: ZKMQJGARZNSQNV-FMIVXFBMSA-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 229.28, ALogP 1.85, HBA 3, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIKey: SATFAKNKHHUTRN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.57, ALogP 3.3, HBA 5, HBD 3, PSA 121.44, QED 0.42
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1
InChIKey: DKQGXPZWFMKDAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.47, ALogP 2.46, HBA 4, HBD 2, PSA 88.41, QED 0.72
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc(C2CCCCC2)nc2ccccc12
InChIKey: MBMXLACYDMNHQW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.48, ALogP 4.1, HBA 7, HBD 1, PSA 93.8, QED 0.52
Compound (SMILES): COc1ccccc1CN(Cc1ccco1)c1cnc(S(C)(=O)=O)nc1C(=O)Nc1cc(C)ccc1C
InChIKey: PRKVIIMFHGMENU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.61, ALogP 4.56, HBA 8, HBD 1, PSA 114.63, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)cc1
InChIKey: CLCRLLCJCPVMOF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.49, ALogP 4.07, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nnc(CSc3ncccn3)n2C)C1
InChIKey: UDRDJNMPCCIVRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.55, ALogP 2.49, HBA 8, HBD 0, PSA 76.8, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)c(Cl)c2)cc1
InChIKey: BHKHZRQDRDOJCI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.91, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2
InChIKey: DZFFJXWRIOZAFE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIKey: NNYFCPFQGDTGSR-ZSOIEALJSA-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 363.33, ALogP 3.04, HBA 6, HBD 1, PSA 126.24, QED 0.39
Compound (SMILES): COc1ccccc1N=C(S)NCc1ccccc1
InChIKey: XRUPTSSFXPQPKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.37, ALogP 3.4, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: ABFFAXAUDJIANV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.13, ALogP 5.74, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: LHTPPSCXLMIHRK-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 391.38, ALogP 4.02, HBA 7, HBD 1, PSA 99.62, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(s2)CN(Cc2ccccc2)C3)cc1.Cl
InChIKey: OKJJYBXSSILZOA-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 378.5, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CC1CCCN(CCOc2cccc(Oc3ccccc3)c2)C1.O=C(O)C(=O)O
InChIKey: LOJCSIZXEOSLKR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: GLXCJKQXUKHFLI-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 397.44, ALogP 3.74, HBA 6, HBD 2, PSA 98.97, QED 0.47
Compound (SMILES): CCOCCCNc1ncnc2onc(C)c12
InChIKey: PTNLTGWCZKNXND-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 236.27, ALogP 1.76, HBA 6, HBD 1, PSA 73.07, QED 0.77