lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: REGOGPVTVHFINH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 1.66, HBA 6, HBD 1, PSA 70.59, QED 0.92
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: QGTXCPHGCRGQQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.34, ALogP 4.16, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Nc1cccc(-n2cccc2)c1
InChIKey: PJGDCPOPSNUYHC-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 158.2, ALogP 2.06, HBA 2, HBD 1, PSA 30.95, QED 0.63
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: QCANXZUVZZOFHC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C/NN3CCCCC3)C2=O)cc1OC
InChIKey: NZKHRDUZSFGEPP-SQFISAMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.45, ALogP 1.2, HBA 7, HBD 2, PSA 100.21, QED 0.52
Compound (SMILES): CN(C)/C=C1/Sc2ccccc2C1=O
InChIKey: KBSMWUKOZQJXOO-JXMROGBWSA-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 205.28, ALogP 2.38, HBA 3, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIKey: RPWWOUQNNOYCBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.42, ALogP 2.53, HBA 7, HBD 1, PSA 109.16, QED 0.48
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: XLDHSLHHVQBYGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.53, ALogP 2.87, HBA 5, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(NC(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIKey: TZAJUDDTMUSDAF-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 275.33, ALogP 2.97, HBA 4, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COCCCNc1nc(=O)n(-c2ccc(C)cc2)c(=O)[nH]1
InChIKey: AJNPGWXADLPRAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 0.68, HBA 6, HBD 2, PSA 89.01, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIKey: MSUIRKGUOFIXRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.48, ALogP 2.56, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1
InChIKey: HYGSVWDEULCQSZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.98, ALogP 3.27, HBA 4, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccc5)CC4)cc23)c1
InChIKey: AUBPBVNHMHBUJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1
InChIKey: FRHKAWLBQUZJAR-FMIVXFBMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.32, ALogP 2.11, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(C(=O)c2nn3cccnc3c2Cl)CC1
InChIKey: VNGPQEYJLZGANB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.8, ALogP 2.12, HBA 5, HBD 0, PSA 70.81, QED 0.67
Compound (SMILES): CCOc1cccc(CNCCO)c1OCc1ccc(Cl)cc1.Cl
InChIKey: KFYWMOIJOFWHDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.83, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NCCC(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: USKCZHMUXVKUIW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.58, ALogP 5.08, HBA 5, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(NCC1CCCO1)c1ccccc1
InChIKey: LRRQTUSQZIUAFZ-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 379.29, ALogP 4.44, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): COc1ccc(NC2CC(=O)N(C(C)C)C2=O)cc1
InChIKey: HVSXPSAJGMIJDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.31, ALogP 1.64, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccccc1F
InChIKey: PFZNECNEAHORSV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 255.25, ALogP 4.43, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CC(C)c1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-]
InChIKey: WAUJNVLYTSAOPE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.32, ALogP 2.7, HBA 6, HBD 1, PSA 98.27, QED 0.68
Compound (SMILES): CC(NC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIKey: QBMYUQVOCICIGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.35, ALogP 2.29, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIKey: HZTJQCRBOFCVHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.21, ALogP 0.67, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1C
InChIKey: KQCNUKKSZLAMDC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.2, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1
InChIKey: LXUZRBOJACWYLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.34, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC12CN(S(=O)(=O)c3ccccc3)CC(C)(CN(S(=O)(=O)c3ccccc3)C1)C2
InChIKey: QEMQLFTYCJDUTL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.58, ALogP 2.8, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): [O-]/[N+](=C\c1ccc(OC(F)F)cc1)c1ccccc1
InChIKey: HTKRTIYHUBSJSN-YVLHZVERSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.24, ALogP 3.55, HBA 2, HBD 0, PSA 35.3, QED 0.37
Compound (SMILES): CC1CN(c2nnnn2-c2ccccc2)CC(C)O1
InChIKey: WFWCVRYBUMNICH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.31, ALogP 1.28, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccnc2)c1
InChIKey: CCARLZYJBQFBOH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.28, ALogP 2.08, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@H]12
InChIKey: KDVOFUWWLDSETE-NKAZZIAVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.49, ALogP 1.17, HBA 7, HBD 3, PSA 128.53, QED 0.46
Compound (SMILES): CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIKey: XWNVIHWUNDNBSG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.42, ALogP 0.44, HBA 11, HBD 0, PSA 121.54, QED 0.21
Compound (SMILES): Cc1ccc(C)c(Cc2c(C)nc(C)nc2O)c1
InChIKey: INHHDECYXVWPQT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.32, ALogP 3.01, HBA 3, HBD 1, PSA 46.01, QED 0.88
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCCc1ccccc1
InChIKey: GKSLILHCXTWUKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.54, ALogP 3.03, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: XBJDDEITPODPEZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 2.57, HBA 6, HBD 2, PSA 110.8, QED 0.6
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2ccco2)o1
InChIKey: SDLSEBFTXZMWGQ-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 378.45, ALogP 2.48, HBA 7, HBD 1, PSA 101.47, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1
InChIKey: KYJRGMDCAKWGPR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.54, ALogP 2.86, HBA 9, HBD 2, PSA 101.66, QED 0.59
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C1CCS(=O)(=O)C1
InChIKey: HFWWPVZZUZFRHZ-DHZHZOJOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.61, ALogP 1.64, HBA 7, HBD 0, PSA 118.13, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1
InChIKey: UVYCSTUJOKWLFX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.5, ALogP 2.12, HBA 7, HBD 0, PSA 114.2, QED 0.52
Compound (SMILES): CCN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: OSRYLRIJWTWCDV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.97, ALogP 3.93, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O
InChIKey: FKOMJLCCCQQWKU-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 324.17, ALogP 2.96, HBA 4, HBD 0, PSA 48.3, QED 0.82
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(F)cc3)nnc12
InChIKey: JYZCRTODINVHSS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.45, ALogP 3.57, HBA 7, HBD 0, PSA 69.26, QED 0.37
Compound (SMILES): Cc1ccc(C2=NN(C(=O)C3CCCO3)C(c3ccco3)C2)cc1
InChIKey: OUPZKVPAJKDOHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.38, ALogP 3.44, HBA 4, HBD 0, PSA 55.04, QED 0.87
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
InChIKey: QFJCIRLUMZQUOT-GZKNZQCBSA-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 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C)c(OC)c1
InChIKey: SEPAQFVQXQVCSK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.4, ALogP 3.22, HBA 5, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): COc1cc(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC
InChIKey: VJNHLBITQGJPFU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.51, ALogP 3.84, HBA 7, HBD 1, PSA 96.08, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CCCCC2C)c1C
InChIKey: NLITVJJUFRKYOO-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 350.42, ALogP 2.37, HBA 5, HBD 1, PSA 88.7, QED 0.82
Compound (SMILES): O=C(NN=Cc1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIKey: GTYBDTCZVVAXJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.55, ALogP 4.16, HBA 9, HBD 2, PSA 115.33, QED 0.4
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: WCAMFVRUPDUNIM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.36, ALogP 1.27, HBA 6, HBD 1, PSA 122.76, QED 0.59
Compound (SMILES): CN1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: WGAROTJWDYWRCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: KLHJWYMUYRHVIZ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 349.74, ALogP 4.19, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: RZKVSQRQJQUEKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.4, ALogP 3.36, HBA 5, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): Cc1cc2ccccc2c(O)n1
InChIKey: QAOMZDFCQJQQQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: FPJSGCQEPKUKDR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1
InChIKey: MZNCVTCEYXDDIS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.26, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(C)cc2Cl)cc1
InChIKey: NMNALDDQRMQOHO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.75, ALogP 2.05, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](O)C2=O
InChIKey: BURAIKRKMDXXHD-CVEARBPZSA-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 338.28, ALogP 3.39, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(OC)ccc3OC)n2)cc1
InChIKey: IGDPUOQNRMKWRB-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 395.42, ALogP 2.57, HBA 7, HBD 1, PSA 91.68, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2CCc2ccccc2)cc1
InChIKey: HVQDGJPVJCHUIG-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 394.5, ALogP 3.11, HBA 6, HBD 2, PSA 90.01, QED 0.47
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12
InChIKey: GYLMXEAZQPHGCX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.4, ALogP 5.3, HBA 3, HBD 0, PSA 39.19, QED 0.37
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1
InChIKey: WSWNVAUQYMGQBI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 418.5, ALogP 3.14, HBA 7, HBD 2, PSA 110.28, QED 0.54
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: WUTTWJFQKCELEZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.48, ALogP 3.72, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1
InChIKey: BWPOBWIMDOHYGN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 544.64, ALogP 3.36, HBA 8, HBD 3, PSA 153.53, QED 0.31
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc(C)c(Cl)c2)cc1OC
InChIKey: XCTYCHCUFZVFGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.26, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): CCOC(=O)NC1=NCC(C)S1
InChIKey: JFZLKHMRMDMPCN-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 188.25, ALogP 1.22, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIKey: GULPSNSQPAGHGP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.46, ALogP 3.56, HBA 7, HBD 0, PSA 74.3, QED 0.61
Compound (SMILES): CCN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UMJOUEZNVMFYGD-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 376.48, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIKey: JMWDFCRQDKDWRM-INIZCTEOSA-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 292.34, ALogP 2.89, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1
InChIKey: CGXGJHBRHUSIRO-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 490.6, ALogP 2.72, HBA 6, HBD 1, PSA 104.22, QED 0.47
Compound (SMILES): Nc1nc2[nH]c(O)nc2c(=O)[nH]1
InChIKey: CLGFIVUFZRGQRP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 167.13, ALogP -1.07, HBA 5, HBD 4, PSA 120.68, QED 0.4
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1
InChIKey: BFRORTFUASZFMC-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 334.73, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccccc2C1
InChIKey: RZJFJIXZVSQRGU-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 273.36, ALogP 2.43, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3ccccc23)CC1
InChIKey: CMTUPMBBIOPRFL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 283.38, ALogP 2.03, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccccc1
InChIKey: RWTQXLQUHYAETQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.3, ALogP 1.62, HBA 4, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(F)c(F)c1
InChIKey: CWLHFPVWXXDYFN-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 375.37, ALogP 2.23, HBA 6, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCOCCO)c3nc12
InChIKey: PEXYGTGBKFPLPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.52, ALogP 1.94, HBA 8, HBD 3, PSA 121.71, QED 0.27
Compound (SMILES): COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl
InChIKey: CFFQVBNJLIOUEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 509.01, ALogP 4.16, HBA 8, HBD 1, PSA 110.72, QED 0.49
Compound (SMILES): O=C(CSc1nc[nH]n1)c1cc2ccccc2o1
InChIKey: GROGFVOVCPFNAP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.29, ALogP 2.53, HBA 5, HBD 1, PSA 71.78, QED 0.58
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)o2)cc1
InChIKey: BZKRQOLRGNODRM-CAPFRKAQSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.46, ALogP 5.45, HBA 5, HBD 1, PSA 92.33, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1cccnc1O2
InChIKey: GFQMJGYCFJXMDO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCCCN(C)c1ncnc2c1cnn2-c1cccc(Cl)c1
InChIKey: CGDDUSBGBTXGPL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.81, ALogP 3.71, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)NCCNC(=O)c1ccccn1
InChIKey: IURXOXFFQKGDEZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.33, ALogP 1.55, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=C(c1ccccc1)c1ccccc1C(=O)N1CCOCC1
InChIKey: KTGRJLVKPKILSZ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.34, ALogP 2.39, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: RNTUYHHDXIIDDJ-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 398.33, ALogP 1.1, HBA 7, HBD 3, PSA 172.94, QED 0.35
Compound (SMILES): Cc1ccc(O)c(C2=NOC(O)(C(F)(F)F)C2)c1
InChIKey: UTWVWFQRBRRSBQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.2, ALogP 2.08, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): C=CCn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: IBJMSIFERLNANW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 370.25, ALogP 3.75, HBA 4, HBD 1, PSA 50.78, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: ALKJHYHTLGCVLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.43, ALogP 2.46, HBA 7, HBD 2, PSA 111.16, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)c(OC)c1
InChIKey: PMCHHSWNAPKHAU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.27, ALogP 2.26, HBA 6, HBD 1, PSA 103.59, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cncs2)C1
InChIKey: UEFUMHWCAZACNK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4622 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.86, ALogP 3.84, HBA 4, HBD 0, PSA 50.27, QED 0.79