lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)C(=O)NCCN1CCN(C(=O)C(CC)CC)CC1
InChIKey: WOFLPTXMZYCRDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.5, ALogP 2.12, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cn1nnc(NCc2cc(Br)ccc2OCc2cccs2)n1
InChIKey: IZWVDHGCGZJNQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.27, ALogP 3.23, HBA 7, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1C(F)(F)F
InChIKey: LKFOPGPFXUKNOM-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 447.8, ALogP 2.71, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1
InChIKey: DLDWDQBXOLMAQY-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.64, ALogP 4.93, HBA 5, HBD 1, PSA 73.1, QED 0.33
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S
InChIKey: QQXHSPHUXNQPMV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.43, ALogP 3.61, HBA 5, HBD 2, PSA 60.05, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: VJVYICBBZIOBCE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.46, ALogP 2.36, HBA 8, HBD 1, PSA 99.25, QED 0.43
Compound (SMILES): Cn1c(C(C#N)C(=O)c2ccco2)nc2ccccc21
InChIKey: MSCSNIHWQWHBID-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.27, ALogP 2.66, HBA 5, HBD 0, PSA 71.82, QED 0.68
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIKey: XADWUHQDBMVLOM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.9, ALogP 5.47, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): O=C(Cn1c(Cc2ccccc2)nc2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: CJTCSZJMWWAJGG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.45, ALogP 3.67, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3ccccc3Cl)nc2n(C)c1=O
InChIKey: MXBKXLGPXWWWLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.96, ALogP 1.73, HBA 9, HBD 1, PSA 108.11, QED 0.43
Compound (SMILES): CCCCc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2
InChIKey: LZZDOJDUUQQOKA-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 310.39, ALogP 4.2, HBA 3, HBD 0, PSA 47.28, QED 0.85
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: OQIOIAYOFQOOGE-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 406.46, ALogP 4.3, HBA 5, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nnc(O)n2-c2cccnc2)cc1
InChIKey: AKQJQBHXWZDFFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.45, ALogP 3.22, HBA 7, HBD 2, PSA 92.93, QED 0.65
Compound (SMILES): CNc1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: WUWDUFLAAPSZLL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.83, ALogP 4.68, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): CC(=O)O.CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)[C@@H](N)C[C@@]4(C)[C@H]3CC[C@@]12C
InChIKey: DBWJFDIGSQSORL-QVAUXJECSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.55, ALogP 4.84, HBA 3, HBD 1, PSA 52.32, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2ccco2)c1C(=O)O
InChIKey: XKPYDYNULACEJJ-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 245.23, ALogP 2.54, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): CSc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: IZLTVXWCIUSWOT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.39, ALogP 3.17, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc(C)c3ccccc3n2)cc1
InChIKey: CPERCONGEUKPEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.32, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JYLJULSIFMBCJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.32, ALogP 1.67, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)C(C)(C(=O)NC2CCCCCC2)C1
InChIKey: MNJMLOSKXYUMHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.64, ALogP 3.29, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)sc2nc(-c3ccccc3)cn12
InChIKey: UGXJZMZDLSJAQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 3.7, HBA 5, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: IQGNUZBRGINWCD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 3.34, HBA 5, HBD 1, PSA 69.56, QED 0.65
Compound (SMILES): CN(C)CCN/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIKey: RNJHJKPGEVNHBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.33, ALogP 1.32, HBA 5, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1
InChIKey: JGZQMEPFCLXYBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 4.22, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1
InChIKey: MYSIBLUCWQTYKC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.42, ALogP 3.27, HBA 5, HBD 2, PSA 87.04, QED 0.66
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(O)c1ccccn1
InChIKey: URNAXILXPISJJH-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 309.31, ALogP 3.09, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)COc1ccccc1C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1
InChIKey: LJPHILJUFXPTNI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.43, ALogP 3.34, HBA 6, HBD 1, PSA 96.38, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: QHXSEXOBFXFMCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.5, ALogP 2.26, HBA 6, HBD 1, PSA 101.62, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CC1
InChIKey: WXASHFIXFQJQBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.49, ALogP 2.73, HBA 6, HBD 1, PSA 88.08, QED 0.83
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)N=C1C
InChIKey: OMMWYDMFRPIBCS-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.42, ALogP 4.2, HBA 5, HBD 1, PSA 63.82, QED 0.84
Compound (SMILES): Cc1cccc(OCC(=O)N2CCC(c3ccccc3)C2)c1
InChIKey: UHRXJDWLJDDVCZ-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 295.38, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Cc1cccc2c1cnn2C(=O)Nc1cc(F)ccc1F
InChIKey: PJHREIDFLHBCGR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 287.27, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCSc1nc2ccccc2o1
InChIKey: YIGXLOXFEAYUIR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.32, ALogP 2.9, HBA 8, HBD 1, PSA 98.71, QED 0.28
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)C(c3cnc(N4CCCCC4)s3)=C(Cl)C2=O)CC1
InChIKey: QQGLTHUNTQAGSK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  6715 nM (pChEMBL 5.172999858856201)
Descriptors: MW 441.38, ALogP 2.93, HBA 7, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nc(O)c2cc1OC
InChIKey: SQFXMWLUFDMDIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.57, ALogP 2.48, HBA 8, HBD 1, PSA 105.09, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccccc2)n1
InChIKey: BEHAEYNTXBLZFA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.46, ALogP 2.77, HBA 10, HBD 2, PSA 120.32, QED 0.48
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: SDMLZYDYOVGWNK-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 366.76, ALogP 3.53, HBA 6, HBD 1, PSA 99.93, QED 0.62
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)C1c1ccncc1
InChIKey: UCQOUEUTXQZIDM-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 451.57, ALogP 4.04, HBA 6, HBD 1, PSA 82.97, QED 0.52
Compound (SMILES): Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1cccnc1
InChIKey: ZDCUOFZHNVJESK-NTUHNPAUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.37, ALogP 1.83, HBA 4, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2cc(OC)ccc2Br)n(C)c(=O)n3C)CC1
InChIKey: RQXLPMCIASJDBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.43, ALogP 3.68, HBA 8, HBD 1, PSA 94.8, QED 0.48
Compound (SMILES): Cl.Oc1ccc(CN2CCCCC2)nc1-c1ccccc1
InChIKey: FRWIGVXMCYCXIH-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 268.36, ALogP 3.44, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): CC1CC(C)(C)N=C(S)O1
InChIKey: JYHGFCBHXIDYOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 159.25, ALogP 1.86, HBA 2, HBD 1, PSA 21.59, QED 0.54
Compound (SMILES): CNC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1
InChIKey: OASVRQHVOOSNAH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.29, ALogP 0.24, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIKey: IKMYLWAYVUFRCF-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 425.55, ALogP 6.71, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): COc1ccc(-n2nnc(-c3nsc(NC(=O)c4cccc(C)c4)n3)c2C)cc1OC
InChIKey: USHYGWPWSMPUSB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.5, ALogP 3.67, HBA 9, HBD 1, PSA 104.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cnccn1
InChIKey: HGJYPHBDCSFEKL-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 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CC(NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1)c1ccccc1
InChIKey: DFUFUHPFEWEEQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.47, ALogP 5.38, HBA 3, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: CFIIGTSHGQJHCG-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.89, ALogP 5.22, HBA 4, HBD 1, PSA 60.06, QED 0.45
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2
InChIKey: OFKWOLSWEOQAED-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.46, ALogP 3.6, HBA 6, HBD 1, PSA 84.24, QED 0.81
Compound (SMILES): COc1cc(OC)nc(Nc2nc(C)c(C(C)=O)s2)n1
InChIKey: OZQAWXKJDZCJBQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.34, ALogP 2.2, HBA 8, HBD 1, PSA 86.23, QED 0.85
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1
InChIKey: KKVIWJQOVHQMHK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 343.45, ALogP 3.64, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)CC2CCCO2)c1
InChIKey: MJTKHUHGDKVJRD-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 387.91, ALogP 4.54, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO
InChIKey: SKAYPNWMCINWIB-PQNGQFLHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.4, ALogP 4.51, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: GOGRBOYSPOJTOY-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 489.55, ALogP 5.22, HBA 7, HBD 2, PSA 94.7, QED 0.33
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-MUCKBVKJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C(Cn1nc(C(F)F)cc1C(F)F)NN=C(S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MXPBDTXRKYPBGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.35, ALogP 3.1, HBA 6, HBD 3, PSA 114.45, QED 0.16
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NN3CCCCCC3)C2=O)cc1C
InChIKey: KAYQSXYGHFSTDZ-FOWTUZBSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.43, ALogP 2.15, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1F
InChIKey: LJWCCAIIWMCVFI-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 337.35, ALogP 3.04, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C)CC2)c(OC)c1
InChIKey: HESAYFLMAHLMGI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.51, ALogP 3.63, HBA 7, HBD 0, PSA 65.3, QED 0.76
Compound (SMILES): O=C1C=C(N2CCOCC2)C2(CCCCC2)O1
InChIKey: TYFFWDCPYONLCC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.3, ALogP 1.46, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COCC(F)(F)C(F)F)cc1
InChIKey: JOJCRFNVOIQQTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.29, ALogP 3.63, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: HKWNCYKBLBCUHP-BQYQJAHWSA-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 359.27, ALogP 5.38, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl
InChIKey: SHCMIMNITPATDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.66, ALogP 4.06, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(O)CSCC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: LCPZJWYOAFAOBO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.61, ALogP 5.83, HBA 5, HBD 1, PSA 70.5, QED 0.33
Compound (SMILES): CC(=O)OCCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: QLVNLVGPQMNKFW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.39, ALogP 3.38, HBA 10, HBD 1, PSA 133.53, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: MTBYTWZDRVOMBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 260.89, ALogP 4.21, HBA 2, HBD 0, PSA 43.14, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)NC(C)CCc3ccccc3)C2=O)cc1
InChIKey: YKWPQAFIYPOHOY-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 379.5, ALogP 3.37, HBA 2, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CCN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: CKUSPLSYWDGTQZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.35, ALogP 2.34, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): COC(=O)C(C)Oc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: SXBMQWSOGAWBQE-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 340.4, ALogP 3.81, HBA 6, HBD 0, PSA 61.31, QED 0.66
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: YBWXYRXUDPKOHU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.56, ALogP 5.24, HBA 8, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)n1
InChIKey: AZFIXNORZXGONQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.38, ALogP 2.56, HBA 8, HBD 1, PSA 112.02, QED 0.49
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1cccs1
InChIKey: RNUVLOMZPUVHCA-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 317.39, ALogP 4, HBA 5, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: MOCJIIHPIBBYMI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.92, ALogP 4.57, HBA 6, HBD 2, PSA 135.48, QED 0.21
Compound (SMILES): C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1
InChIKey: LYTDICNWPVNXRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1onc(CSc2ccccn2)c1C(=O)NCc1ccccc1
InChIKey: XDYUZEZGTSESSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.54, ALogP 4.22, HBA 6, HBD 2, PSA 97.12, QED 0.36
Compound (SMILES): CN(CC(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XHBUNPGCMUVOLL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.45, ALogP 2.44, HBA 7, HBD 2, PSA 142.7, QED 0.26
Compound (SMILES): Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1
InChIKey: HRZWFUSBIRRZMV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.32, ALogP 3.02, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1C
InChIKey: CAHIELNGIQRKIB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.36, ALogP 2.89, HBA 4, HBD 2, PSA 80.57, QED 0.72
Compound (SMILES): CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIKey: UKDYFDCFLRPYJC-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 390.53, ALogP 3.42, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1
InChIKey: FUGVFEACTBIXEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.91, ALogP 4.33, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): CCCC[C@@H]1CN=C(S)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DDNJBOPCKTYBIL-YMVOSSCXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.55, ALogP 4.75, HBA 2, HBD 1, PSA 15.6, QED 0.7
Compound (SMILES): CCCCn1c(Oc2cccc(C(=O)OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PQTGJFDMVYDEPR-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 386.41, ALogP 1.81, HBA 9, HBD 0, PSA 97.35, QED 0.6
Compound (SMILES): CCC(OC(=O)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: BSWHFFXLKFKORZ-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 421.45, ALogP 3.41, HBA 6, HBD 2, PSA 110.53, QED 0.54
Compound (SMILES): CC(=O)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1
InChIKey: NEOSSPVSHVYLME-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.47, ALogP 2.72, HBA 4, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): CN1C(=O)C(=CNc2cccc(C(F)(F)F)c2)C(=O)N(C)C1=O
InChIKey: LWUQPVSGMJUFLK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccc(Cl)cc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: XRXPYJKMLFJDDS-UHFFFAOYSA-M
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 353.87, ALogP 4.82, HBA 2, HBD 0, PSA 18.04, QED 0.62
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccccc5)ncnc4c3cc2CO1
InChIKey: LUKODZACDZNRFN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.59, ALogP 4.5, HBA 7, HBD 1, PSA 77, QED 0.36
Compound (SMILES): O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cccs1
InChIKey: FZWOPKJUQFETNY-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 314.39, ALogP 4.02, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2sc(SCc3ccccc3)nc2N)cc1
InChIKey: XSASMDGQXOMGLA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.49, ALogP 4.28, HBA 6, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): O=C(CSc1nc(O)cc(-c2ccccc2)n1)Nc1ccc(Br)cc1
InChIKey: NHQNBJDAFFVZBT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.3, ALogP 4.34, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccccc1[N+](=O)[O-]
InChIKey: QXWYDYPKQDCXMY-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 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIKey: QBUSISHMBCCXTK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.63, ALogP 3.98, HBA 7, HBD 0, PSA 96.61, QED 0.47