lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1
InChIKey: PTTKCQLEWAKKDU-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 445.48, ALogP 3.14, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1
InChIKey: KZSOCMLFZMZZHV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.39, ALogP 5.5, HBA 5, HBD 1, PSA 77.5, QED 0.44
Compound (SMILES): c1nc2sc3c(c2c2nnnn12)CCCC3
InChIKey: YLSZEAJBPAOIRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.28, ALogP 1.61, HBA 6, HBD 0, PSA 55.97, QED 0.59
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CBPBIYBURFHTCI-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 410.51, ALogP 2.7, HBA 6, HBD 1, PSA 54.4, QED 0.64
Compound (SMILES): CCCCNC(=O)c1cccc(-n2c(C)nc3cccnc32)c1
InChIKey: OZQOYUHIZXPRIK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.39, ALogP 3.26, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): CC(C)C(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: QXFGFBHGALLBRK-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 242.3, ALogP 0.73, HBA 4, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: FFDKGYCYKGVPIT-ZLNRFVROSA-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 405.43, ALogP 4.06, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CN1C(=O)c2ccccc2C(C(=O)NCc2ccco2)C1c1c[nH]c2ccccc12
InChIKey: CVHPFZALTXUADA-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.45, ALogP 3.99, HBA 3, HBD 2, PSA 78.34, QED 0.54
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCCc3ccccc3)cc3c2N1CC3
InChIKey: JWJRNIZWTSARTA-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 356.45, ALogP 2.04, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c21
InChIKey: WGXKATKGICSPFX-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 453.34, ALogP 4.47, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)sc2c1CCCC2
InChIKey: GZMBHQRQDDNQRB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 597.71, ALogP 6.2, HBA 7, HBD 2, PSA 89.43, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: INCLOFXHGXWKPI-SFHVURJKSA-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 411.48, ALogP 3.04, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1
InChIKey: YJTIBKAOZXCIGQ-CMDGGOBGSA-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 386.47, ALogP 2.87, HBA 6, HBD 0, PSA 68.2, QED 0.56
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCN(C4CCCCC4)CC3)c(C)[nH]c2c1
InChIKey: YBPKOROBZPUQOJ-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 353.51, ALogP 3.92, HBA 3, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)c1
InChIKey: KMYJCBRBMDUORZ-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 400.5, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1
InChIKey: DGBOQWCTZYDKCE-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 366.46, ALogP 1.78, HBA 4, HBD 1, PSA 97.54, QED 0.9
Compound (SMILES): O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccncc1
InChIKey: GLPIEQLTXJBROA-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 320.4, ALogP 2.63, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)C1CCCCC1
InChIKey: GKIKUMZOJQVNMW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.41, ALogP 2.59, HBA 5, HBD 0, PSA 59.61, QED 0.72
Compound (SMILES): COCCCN=C(S)NN=C(S)Nc1cccc(Cl)c1
InChIKey: HJIRQKVLQQRQDC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.88, ALogP 2.86, HBA 3, HBD 4, PSA 58.01, QED 0.21
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O
InChIKey: AXYLTNPCAFBKLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 1.38, HBA 3, HBD 1, PSA 73.48, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1
InChIKey: QRWASOFZNRAVAH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.53, ALogP 2.75, HBA 7, HBD 1, PSA 102.24, QED 0.57
Compound (SMILES): O=C(O)c1cccc2[nH]c(C(F)(F)F)nc12
InChIKey: HYGKNIWVMZCKJL-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 230.15, ALogP 2.28, HBA 2, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cnccn2)c(Br)c1
InChIKey: AQQKKKPJWZKAQP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.23, ALogP 3.08, HBA 6, HBD 1, PSA 56.49, QED 0.72
Compound (SMILES): O=C(O)c1cnc(N2CCOCC2)nc1
InChIKey: WMPUFHIOPXMZFI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 209.21, ALogP 0.01, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCc4ccccc4C3)=C2)cc1OC
InChIKey: FWFSILOOKUNEDL-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 441.51, ALogP 2.15, HBA 5, HBD 0, PSA 88.51, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCn1cccc1)OCO2
InChIKey: GCCOAOUKXQHTMP-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 300.31, ALogP 2.45, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): Cl.Cn1sccc1=O
InChIKey: SJXPQSRCFCPWQQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 115.16, ALogP 0.45, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): Oc1c(C(c2ccco2)N2CCC3(CC2)OCCO3)sc2ncnn12
InChIKey: JRAVLTMEUUWOEH-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 362.41, ALogP 2.02, HBA 9, HBD 1, PSA 85.26, QED 0.76
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1)c1ccccn1
InChIKey: OMZWTODOFKMVCE-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 321.34, ALogP 2.69, HBA 5, HBD 2, PSA 84.3, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(F)cc2)o1
InChIKey: TWJRBPVFXFCRNI-VMPITWQZSA-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 230.24, ALogP 3.62, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): CCn1nc(NC(=O)c2cccnc2)c2cc3cccc(C)c3nc21
InChIKey: YEXPYMQMXVAQMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C/c1ccco1
InChIKey: QOGUPQXCUZQZSV-LFIBNONCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.37, ALogP 4.52, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): CC1CN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC(C)O1
InChIKey: BFDDDWDERLVCOT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.38, ALogP 1.33, HBA 6, HBD 1, PSA 108.73, QED 0.79
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccco1
InChIKey: DVQDJZLXKLEMDT-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 330.32, ALogP 2.53, HBA 8, HBD 0, PSA 95.43, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1
InChIKey: PBNGQVBZUNAQBA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.46, ALogP 3.68, HBA 6, HBD 3, PSA 105.24, QED 0.59
Compound (SMILES): CCn1ccc2c(OCC(=O)Nc3ccc(C)c(Cl)c3)cccc2c1=O
InChIKey: JJLWZZSCODHFRU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 370.84, ALogP 4, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1ccc(CN(C)CCc2ccccn2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: BZCUCCBJSWTHSM-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 316.4, ALogP 2.78, HBA 5, HBD 0, PSA 43.82, QED 0.75
Compound (SMILES): O=C(OCC(=O)c1cccc2ccccc12)c1ccc(CO)cc1
InChIKey: GZNCHKVJJCHVRY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.34, ALogP 3.37, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): Cc1ccc(C)c(Cn2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc32)c1
InChIKey: RBKQJLQKPODXJV-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 429.59, ALogP 5.45, HBA 4, HBD 0, PSA 38.13, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC
InChIKey: IAZZJOSRGOLSOP-WUXMJOGZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 457.51, ALogP 3.76, HBA 7, HBD 2, PSA 119.76, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1
InChIKey: WKZROCNYVBTGDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1ccc(-c2cnc3c(Cl)c(C)nn3c2)cc1
InChIKey: XZMYIHBAXDNGDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.72, ALogP 3.67, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1OC
InChIKey: XMHKNVSRQRXIGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.46, ALogP 4.71, HBA 5, HBD 1, PSA 48.31, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)cc1
InChIKey: ZMYYKXAFFQDVKK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.59, ALogP 2.51, HBA 5, HBD 1, PSA 103.86, QED 0.63
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)Nc1ccncc1
InChIKey: GSRWLRFSCHYKJZ-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 357.21, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1CCCC(=O)N(CCO)c1ccccc1
InChIKey: VMCHTMUMBIONGD-VKAVYKQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.59, ALogP 3.76, HBA 6, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: NBBFVVPMFMXJPJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.5, ALogP 2.42, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): Cn1cccc1CN=C(S)Nc1ccccc1Cl
InChIKey: LBYLWVJXRNLRAP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 279.8, ALogP 3.58, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2C(C)C(=O)NCc1ccc(F)cc1
InChIKey: SWZODMHDJSMLER-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 418.47, ALogP 3.73, HBA 5, HBD 1, PSA 68.92, QED 0.54
Compound (SMILES): Cc1cc2cc(CN(CC3CCCO3)C(S)=Nc3ccccc3)c(O)nc2cc1C
InChIKey: AYKAGXHVLXPGQH-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 421.57, ALogP 5.16, HBA 4, HBD 2, PSA 57.95, QED 0.34
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)C1CCCCC1
InChIKey: NSNWNNFDHSKUDW-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 368.53, ALogP 3.16, HBA 6, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C)no2)c1C#N
InChIKey: HMCBGXYFLYODIR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.33, ALogP 3.04, HBA 5, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: RFZSTDNNWWRUEK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.41, ALogP 0.53, HBA 6, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RUETVLNXAGWCDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.67, ALogP 3.28, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)s1
InChIKey: WPQYCXPXJFVSAQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 2.82, HBA 9, HBD 2, PSA 105.82, QED 0.6
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)N1CCOCC1
InChIKey: CIQLZDSLHUSYJV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.55, ALogP 2.6, HBA 5, HBD 1, PSA 95.6, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N(C)C3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: LJQWPDCBLJYBIU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.61, ALogP 4.99, HBA 5, HBD 0, PSA 68.31, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1C
InChIKey: MNJQVNZAPZMEDA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 388.47, ALogP 4.25, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CCc2nc(C3=CCN(Cc4cccc(Cl)c4)CC3)no2)cc1OC
InChIKey: MBAPYOYBUKTPPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.97, ALogP 4.6, HBA 7, HBD 1, PSA 89.72, QED 0.48
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)NCCc1ccccc1
InChIKey: XEFBKMVCFASRHU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 2.71, HBA 5, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1
InChIKey: NJLNRCAVUYXDCQ-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 368.47, ALogP 2.25, HBA 7, HBD 1, PSA 88.24, QED 0.75
Compound (SMILES): CC(=O)Cn1ncc(Br)c(Br)c1=O
InChIKey: YYYVQCCXLKZCEP-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 309.95, ALogP 1.36, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccccc21
InChIKey: QKYCUOJWSHYPPQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.57, ALogP 6.61, HBA 3, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(Cl)cc1Cl
InChIKey: DMMKUZHOMHXQJP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.35, ALogP 4.5, HBA 4, HBD 2, PSA 87.63, QED 0.73
Compound (SMILES): COc1ccc(-c2c[nH]nc2C)cc1
InChIKey: GDIDPXZXNSRUFM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 188.23, ALogP 2.39, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCCC3
InChIKey: JQRCDOXKRWOZSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.36, ALogP 5.7, HBA 5, HBD 0, PSA 82.58, QED 0.31
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: XRNLDUMKKYMNCR-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 402.52, ALogP 5.59, HBA 5, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1=O
InChIKey: HCOPBYIHQLRUPO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.24, ALogP 2.05, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2ccccc2C1
InChIKey: VTJKDMPVTUTEAO-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 335.41, ALogP 2.26, HBA 5, HBD 0, PSA 63.39, QED 0.74
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1
InChIKey: VXIKWTRWPRTGRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 2.77, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C(C#N)=C(N)O2
InChIKey: YJZUXNNUNGPHRU-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. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.47, ALogP 2.42, HBA 8, HBD 2, PSA 135.72, QED 0.72
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc(OC)c1OC
InChIKey: ZNZJJUWMKBUXAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.51, ALogP 2.48, HBA 11, HBD 2, PSA 143.27, QED 0.39
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)c1csnn1)NC1CCCC1
InChIKey: VXXNCRDVUZGFBU-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.47, ALogP 2.3, HBA 6, HBD 1, PSA 75.19, QED 0.87
Compound (SMILES): COc1cc(-c2nc3nc(C)cc(C)n3c2Nc2ccc(Cl)cc2)ccc1O
InChIKey: AVABMBLOEJNWII-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.86, ALogP 5.12, HBA 6, HBD 2, PSA 71.68, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: VDSJFJQZLJJUMG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 337.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.31, ALogP 3.65, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1
InChIKey: BDSZVAYUIVQQCN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.59, ALogP 3.23, HBA 5, HBD 1, PSA 103.86, QED 0.66
Compound (SMILES): CCn1c(O)cc(=O)nc1SCC(=O)N1CCCCC1
InChIKey: LEBYGQVCVSSEQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 1.07, HBA 6, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C(Nc1nnc(COc2ccccc2)s1)Nc1ccccc1F
InChIKey: UBFAFTQUROIHSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.9, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1
InChIKey: SRIIRYAXLDNRIX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.45, ALogP 2.42, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccc3ccccc23)C2=C1CC(c1ccccc1)CC2=O
InChIKey: BRDWSRHFGGHGAV-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 434.54, ALogP 4.81, HBA 5, HBD 1, PSA 73.36, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: QXQZYSGHLQEFCB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.5, ALogP 1.06, HBA 8, HBD 0, PSA 136.36, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN1C(=O)c2ccccc2C1=O
InChIKey: LVTULNPDCBWXEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.47, ALogP 3.97, HBA 5, HBD 1, PSA 88.7, QED 0.44
Compound (SMILES): Cc1ccccc1OCCCCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21
InChIKey: INBGJRIMOSVPCF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.56, ALogP 4.91, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(N)=O)c2ccccc21
InChIKey: MQZYNFMFBWBUFA-OAQYLSRUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.42, ALogP 1.12, HBA 6, HBD 2, PSA 139.51, QED 0.77
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1
InChIKey: YFOBXIFGQIGNEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.35, ALogP 1.71, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): Clc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1
InChIKey: YLMTZKQFKAIYFO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.95, ALogP 5.61, HBA 6, HBD 0, PSA 48.53, QED 0.33