lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: SPLBPFJLGVHZOL-XNTDXEJSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.3, ALogP 3.05, HBA 2, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1COc2ccccc2O1
InChIKey: KKUXNMSOKNFPNO-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 299.28, ALogP 2.19, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O
InChIKey: HVRWQAXGDBYCRN-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 328.39, ALogP 1.69, HBA 5, HBD 2, PSA 108.47, QED 0.85
Compound (SMILES): CN(C)c1c(N)nc2c(c1O)c(=O)n(C)c(=O)n2C
InChIKey: KFPPXWZRCYJONU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP -1.01, HBA 8, HBD 2, PSA 106.38, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: YFIHVSLVGBXRTK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.52, ALogP 0.92, HBA 6, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: FCIKHIRFFGJVGM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.35, ALogP 3.82, HBA 4, HBD 1, PSA 69.12, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(C)CC(C)C1
InChIKey: YBMIVNGOUISOMT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.83, ALogP 4.42, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): COCCNCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: AJLGCRLJVYDLTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.44, ALogP 3.63, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)C1(c2ccccc2)CCCC1
InChIKey: XUXQFTQPYZTGDB-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 347.5, ALogP 5.13, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1nn(C(C)C(=O)NCc2cccs2)c(C)c1[N+](=O)[O-]
InChIKey: RDXCKCNUCJHPOJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.36, ALogP 2.35, HBA 6, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(N)s1
InChIKey: VJRWOWBURJRJGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.5, ALogP 3.35, HBA 10, HBD 2, PSA 120.34, QED 0.45
Compound (SMILES): CCn1nc(C(=O)OCC(=O)NCC(C)C)c2ccccc2c1=O
InChIKey: GZPWAWVDRSFCOT-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 331.37, ALogP 1.35, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): CN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIKey: KLAHXTAKGDOFHY-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 400.38, ALogP 2.9, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: XQSQSSKBPGOFTB-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 281.36, ALogP 4.17, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)N1CCCc2ccccc21
InChIKey: SMRHLNJJUWZCFN-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 451.94, ALogP 4.25, HBA 7, HBD 1, PSA 84.14, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NN=C(N)COc1ccc(Cl)cc1
InChIKey: ZUXSJGJWQAYIBK-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 384.82, ALogP 3.38, HBA 5, HBD 2, PSA 102.74, QED 0.38
Compound (SMILES): COC(=O)CNC(=O)/C=C/c1ccc(OC)cc1
InChIKey: MNHCUGUXCNTEHJ-VMPITWQZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.27, ALogP 1, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): Cc1nnc2oc(O)c(CCO)c(C)c1-2
InChIKey: BJVRIAQBKJEVOG-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 208.22, ALogP 1.03, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1
InChIKey: QCQJDVDQDIESRR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.5, ALogP 3.13, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: UAXQFTDEMALETR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.25, ALogP 5.92, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CCCCC1
InChIKey: JHBPFRKUZHNAFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.47, ALogP 3.77, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1
InChIKey: SGPJOMQRMNICCX-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 302.4, ALogP 5.08, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): Oc1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2n1
InChIKey: PGPFHYBBHHMMCD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.39, ALogP 4.28, HBA 6, HBD 1, PSA 72.04, QED 0.56
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: UFEDXFVEGMDJHH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.52, ALogP 2.74, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): O=C(c1ccccc1F)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: DWHOQTKOVYCBCA-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 440.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
InChIKey: SENGJYWBFIKNOC-YFHOEESVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 324.43, ALogP 2.34, HBA 5, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: ZGCTZASECUZLJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.61, ALogP 2.05, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): CC(C)CN(C(=O)CSc1nncs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: MYUGDVSOIJKJHT-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 412.54, ALogP 1.41, HBA 9, HBD 2, PSA 126.97, QED 0.63
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: DBJWGYDBXITUAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.48, ALogP 3.16, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FBUJSKXPEAGQDF-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 297.38, ALogP 1.96, HBA 6, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): COc1ccc(CNCc2cc(OC)ccc2OC)cc1.O=C(O)C(=O)O
InChIKey: AYRPDAJDFIGPHC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 3, HBA 4, HBD 1, PSA 39.72, QED 0.85
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: QNTJTLOEIHXVSM-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 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCOCC1
InChIKey: ZQTXECVGOLHJBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.38, ALogP 2.04, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1ccc(Oc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: KQRWIPNAETYRFB-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 292.34, ALogP 4.26, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cnc2n(c1=O)CCS2
InChIKey: LRLHJXGEWZKWSM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.35, ALogP 1.37, HBA 7, HBD 1, PSA 82.45, QED 0.84
Compound (SMILES): Cn1c(=O)n(C)c2cc(C(=O)O)ccc21
InChIKey: YADNYMAVRMDIDZ-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 206.2, ALogP 0.58, HBA 4, HBD 1, PSA 64.23, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)NCC2
InChIKey: SXEUGKGJVRBMOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.45, ALogP 4.09, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIKey: UGDITJVYPFLKQJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.33, ALogP 2.31, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CN(C)C(=O)Oc1ccc(Cl)c2ccccc12
InChIKey: ZDZUKCUXVDXCRM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.7, ALogP 3.55, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Brc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1
InChIKey: BAWLKRCMZMSACW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.22, ALogP 3.8, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: WNJYVPDUXMZDLA-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 486.98, ALogP 3.67, HBA 6, HBD 0, PSA 93.64, QED 0.51
Compound (SMILES): O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIKey: YJJYJFNSMCUACL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.48, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc3nsnc23)c1
InChIKey: DYPPQPVYPPGRKA-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 299.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N
InChIKey: MVGYBNNUHQPPTP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.15, ALogP 4.33, HBA 3, HBD 0, PSA 45.91, QED 0.85
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: MMJYDZDJSXDZSV-ISKFKSNPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.48, ALogP 4.19, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): Cc1cc2c(c(=O)o1)C(C(C)C)C(C#N)=C(N)O2
InChIKey: LQVIEQQCGZUCFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.27, ALogP 1.77, HBA 5, HBD 1, PSA 89.25, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIKey: LMGQXVPAKSXSBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.34, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1
InChIKey: DRTOPHXEQDSUSO-DTQAZKPQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.46, ALogP 2.2, HBA 6, HBD 1, PSA 95.79, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: RIMRKDGYTXWJAT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.41, ALogP 2.71, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: CBFOJUIUXZPTLE-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 465.49, ALogP 4.42, HBA 6, HBD 3, PSA 138.64, QED 0.31
Compound (SMILES): CC1(C)COC(Nc2ccc(Cl)cc2)=N1
InChIKey: TXDBBIPKMAHBOG-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 224.69, ALogP 2.92, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): Cc1c(NC(=O)c2ccc(Br)s2)c(=O)n(-c2ccccc2)n1C
InChIKey: UORWNOOAZQABGW-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 392.28, ALogP 3.56, HBA 5, HBD 1, PSA 56.03, QED 0.74
Compound (SMILES): N=C(N)NC1=NC(=O)C(Cc2ccccc2Cl)S1
InChIKey: ANTZKNUTIAZRAC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.76, ALogP 1.36, HBA 3, HBD 3, PSA 91.33, QED 0.56
Compound (SMILES): O=C1NC(c2ccccc2)=NC1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
InChIKey: OEUYPWCXHNYNEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.8, ALogP 2.45, HBA 4, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: FZMPOQWCONRBMC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.52, ALogP 1.85, HBA 8, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): OC(COc1ccc(OCC(O)CN2CCCCC2)cc1)CN1CCCCC1
InChIKey: PQZRNQWHTLRBHA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.54, ALogP 2.14, HBA 6, HBD 2, PSA 65.4, QED 0.64
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: YVXIXZFJFMGMDW-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 414.62, ALogP 3.33, HBA 5, HBD 2, PSA 47, QED 0.41
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)n2N)cc1
InChIKey: ZFHAAXFBWXJZLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.6, ALogP 4.92, HBA 8, HBD 2, PSA 99.99, QED 0.24
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)c1
InChIKey: LUCBPGKMLLIMAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.38, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccccc3[N+](=O)[O-])CCOCC2)cc1
InChIKey: QCCHSXBUIFUSBZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 370.41, ALogP 3.08, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): CCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)n(CCC)c1=O
InChIKey: USSMVLRLMDSZOG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.88, ALogP 3.22, HBA 6, HBD 1, PSA 70.02, QED 0.87
Compound (SMILES): CCC(=O)Nc1nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2s1
InChIKey: JVFUFTLQHXJAEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.61
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCN1CCOCC1
InChIKey: ORUDXARCYNWVMM-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35892 nM (pChEMBL 4.445000171661377)
Descriptors: MW 400.48, ALogP 1.89, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCOCC1
InChIKey: ZZILDAUKNFCVGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 2.32, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.[Cl-]
InChIKey: LTLFTOUPSVOWFN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.73, ALogP 2.48, HBA 3, HBD 1, PSA 76.12, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1
InChIKey: YMVXZISIXMJOOQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.31, ALogP 2.06, HBA 4, HBD 0, PSA 39.82, QED 0.83
Compound (SMILES): COc1ccc(OC)c2sc(NNC(=O)COc3ccccc3)nc12
InChIKey: GXYTWULMRWXBRE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.41, ALogP 2.84, HBA 7, HBD 2, PSA 81.71, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(=O)(=O)C(C)C
InChIKey: PAARDQOACNZSHR-SBPWCSLQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.5, ALogP 2.88, HBA 6, HBD 2, PSA 118.81, QED 0.58
Compound (SMILES): CCOc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC
InChIKey: UHOVAMMKEIVKMS-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 386.88, ALogP 4.26, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: LDRAPRMPDNJWIC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.28, ALogP 2.93, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1C(C)CCCC1C
InChIKey: XNOGCVRGVWBRII-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.46, ALogP 3.71, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): O=C(c1ccco1)N1CCCC(c2ccccc2)C1
InChIKey: LHNXOHICBYMMGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.32, ALogP 3.3, HBA 2, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): COc1cc(OC)c(OC)cc1CNC(C)C(O)c1ccccc1.Cl
InChIKey: HZQUAHIXVLVYIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.41, ALogP 2.92, HBA 5, HBD 2, PSA 59.95, QED 0.78
Compound (SMILES): CCOc1ccccc1C(=O)NC(C(=O)Nc1ccccc1N1CCOCC1)C(C)C
InChIKey: KUCRCWCTWOKMRT-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 425.53, ALogP 3.32, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: VRJWRTHGIKRNHN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 301.37, ALogP 3.45, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O
InChIKey: BPZXTPAKVCWDMA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.44, ALogP 2.81, HBA 7, HBD 1, PSA 116.5, QED 0.63
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: GFNIUVDTKGETNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.81, ALogP 4.8, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CC(C)OP(=O)(OC(C)C)c1nc2ccccc2c(Nc2ccccc2)c1Cl
InChIKey: DNTAUBNICHTMKC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.86, ALogP 6.3, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccncc1)Nc1ccc(F)c(F)c1
InChIKey: DTUPZLXYNWBSGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.26, ALogP 1.73, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ZCFFCIODCPZFDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.47, ALogP 2.99, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): C=CCn1c(S)nnc1C(CCCC)CC(C)O
InChIKey: QMSQBJMZVDKFJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.41, ALogP 2.8, HBA 5, HBD 2, PSA 50.94, QED 0.56
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1
InChIKey: AIVNUZDDYJXHBQ-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.42, ALogP 3.28, HBA 4, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CSc1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: KJFOLCSJVATYCS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.37, ALogP 3.73, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc(OC)c1
InChIKey: FZSRCBHNQFGESZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.42, ALogP 1.69, HBA 7, HBD 1, PSA 91.56, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIKey: FPHGGUGZXBURSM-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 282.32, ALogP 2.02, HBA 3, HBD 3, PSA 99.26, QED 0.78
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)c(OC)cc1NC(C)=O
InChIKey: SFWBOUGYQIGTSH-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 465.5, ALogP 1.95, HBA 6, HBD 1, PSA 105.25, QED 0.7
Compound (SMILES): CCOc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1
InChIKey: GFDCVRRWHGHWKV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 542.69, ALogP 6.13, HBA 9, HBD 2, PSA 93.96, QED 0.19
Compound (SMILES): On1nnc2ccccc21
InChIKey: ASOKPJOREAFHNY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 135.13, ALogP 0.67, HBA 4, HBD 1, PSA 50.94, QED 0.54
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(O)cc1
InChIKey: ACGZYGOJROGDBQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.46, ALogP 3.12, HBA 8, HBD 1, PSA 94.53, QED 0.66