lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccccc1
InChIKey: ZIDHKBXHAVJWKD-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 271.39, ALogP 3.98, HBA 4, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): COc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: IDDWWADKKFJVFN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.93, ALogP 1.51, HBA 9, HBD 1, PSA 86.32, QED 0.54
Compound (SMILES): CCc1nonc1NC(=O)c1oc2ccc(Cl)cc2c1C
InChIKey: XTPVFTAVLVXABF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.72, ALogP 3.59, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1
InChIKey: WUIUDCPDELOSIR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 397.48, ALogP 3.4, HBA 5, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): COc1ccc(C=O)cc1CSc1ccccn1
InChIKey: ZNIMAFXWOSZUPB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.33, ALogP 3.2, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CCCCN(CC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: JDEWFFZAJYWXGB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.67, ALogP 3.25, HBA 6, HBD 2, PSA 80.81, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2)cc1
InChIKey: MSNIOVWBMZUBIS-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 493.51, ALogP 4.6, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): Fc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1
InChIKey: AFMHHHMLWNYSDD-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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5661.3 nM (pChEMBL 5.25)
Descriptors: MW 307.37, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc(C2c3c(O)ncnc3Oc3ncnc(O)c32)cc1
InChIKey: VRRCMNOMRRSFHO-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 324.3, ALogP 1.97, HBA 8, HBD 2, PSA 110.48, QED 0.58
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccccc1Cl
InChIKey: KCEHUOWQQQLHLA-LGMDPLHJSA-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 339.82, ALogP 4.03, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl
InChIKey: LABDFAOKPOIAGQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.86, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): Cc1cccc(N=Nc2c(N)n[nH]c2N)c1
InChIKey: QILCBTCFTLVVLN-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 216.25, ALogP 2.3, HBA 5, HBD 3, PSA 105.44, QED 0.67
Compound (SMILES): CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChIKey: GEPMAHVDJHFBJI-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 311.34, ALogP -2.28, HBA 9, HBD 2, PSA 105.52, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3O)cc1
InChIKey: IBFGYDDVQODNBD-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 478.64, ALogP 2.39, HBA 5, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccn2)cs1
InChIKey: AMZUMXQYMMUBJO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3677 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.36, ALogP 3.13, HBA 7, HBD 1, PSA 107.25, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIKey: JHFZUBRZBBYWKQ-AWEZNQCLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.36, ALogP 5.74, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIKey: BDKKXRCEXJIMAI-VMPITWQZSA-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 334.33, ALogP 1.45, HBA 6, HBD 1, PSA 107.77, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: ANBLLTLCJCFSGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.41, ALogP 0.94, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1
InChIKey: CIBMUAHWEUGSLV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.37, ALogP 4.31, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cn1nnc2c(N3CCN(c4cccc(Cl)c4)CC3)ncnc21
InChIKey: XHAZRRDCYRYSML-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.8, ALogP 1.74, HBA 7, HBD 0, PSA 62.97, QED 0.71
Compound (SMILES): Fc1ccccc1CN1CCCC(NC2CCC2)C1
InChIKey: URPVXMJOQFMLCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 262.37, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)c(C)cn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: WYYNURKIHOECRZ-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 233.31, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: FUISOOXFVAAKBN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.98, ALogP 4.74, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Nc1ccc(-c2nc3cc(-c4nc5ccccc5o4)ccc3[nH]2)cc1
InChIKey: UXSGJSHUANWDRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.36, ALogP 4.62, HBA 4, HBD 2, PSA 80.73, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2noc3c2C(=O)CC(C)(C)C3)cc1OCC
InChIKey: OHSSFPHALMYHDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.42, ALogP 4.22, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1O
InChIKey: JDDXPORSFCQZGP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.46, HBA 7, HBD 1, PSA 88.54, QED 0.56
Compound (SMILES): CC(=O)OC(C[N+]1(C)CCCCCC1)c1ccccc1.[I-]
InChIKey: VXIAQHNFKLWSAB-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.4, ALogP 3.31, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: UUHURNAMUZNCIW-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 473.91, ALogP 7.48, HBA 4, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): C=CCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1
InChIKey: IFRYBOHFRWWRGM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.41, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(NC(=O)CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)c1nc2ccccc2n1C
InChIKey: LVMVZRRBHJGGOC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.98, ALogP 3.59, HBA 8, HBD 2, PSA 109.97, QED 0.35
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3cccc(F)c3)cc21
InChIKey: VYFRBVSFOHVMOH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.39, ALogP 3.68, HBA 3, HBD 2, PSA 79.03, QED 0.73
Compound (SMILES): CCCn1c(C)nc2c(NCCCCN(CC)CC)nc(C)nc21
InChIKey: ZRHPZUQFNHEVGG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.5, ALogP 3.39, HBA 6, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C1CCCCC1
InChIKey: OEZIMPJNTXNEPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.63, ALogP 3.36, HBA 8, HBD 1, PSA 111.47, QED 0.53
Compound (SMILES): O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)Nc1nc2ccccc2s1
InChIKey: PTQXPRASKXLNRC-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 525.64, ALogP 2.99, HBA 10, HBD 2, PSA 131.24, QED 0.28
Compound (SMILES): C/C=C/c1ccc(OCC(=O)OCC)c(OC)c1
InChIKey: KMXACEDBMFZRNV-GQCTYLIASA-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 250.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): COC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(OC)cc3)CC2)cc1
InChIKey: COEJDWGTSRJBHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.49, ALogP 2.43, HBA 6, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1CC(c2ccc(F)cc2)=NO1
InChIKey: QANPWFUWUWPRLB-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 368.29, ALogP 3.86, HBA 4, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: CTFQUCYYTODHHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.49, ALogP 3.47, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1
InChIKey: ORKFBYIPMPEPIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 3.12, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): C=CCc1cc(OC)c2c(c1OC)OCO2
InChIKey: QQRSPHJOOXUALR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 222.24, ALogP 2.16, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: URXYMNAGVPADIN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.29, ALogP 0.27, HBA 5, HBD 3, PSA 130.44, QED 0.41
Compound (SMILES): CC1(C)Cc2nc(-c3ccccc3)nc(SCC(O)CO)c2CO1
InChIKey: DGOWGOSGVLZCLE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.45, ALogP 2.44, HBA 6, HBD 2, PSA 75.47, QED 0.64
Compound (SMILES): CC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIKey: VQFCWDRAGUGXCP-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 237.26, ALogP 3.7, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1
InChIKey: OKKGNMAGEPJHIR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 269.3, ALogP 1.64, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)C(=O)Nc3ccccc32)cc1
InChIKey: UGBNDQSCIUXMKT-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.38, ALogP 3.14, HBA 3, HBD 3, PSA 81.14, QED 0.64
Compound (SMILES): C=CCSc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1
InChIKey: PEWPYQGBNZQBKA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.2, HBA 6, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CCCc1ncc(C(O)(c2ccccc2)c2ccc(C)cc2)n1C
InChIKey: HJNXALNUPFFVRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.44, ALogP 3.97, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): Cc1ccc(OP(=O)(Nc2cccc(C)c2)Oc2ccc(C)cc2)cc1
InChIKey: FCGBDIFLQYBBHM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.39, ALogP 6.29, HBA 3, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)nn1
InChIKey: CSBOKIDUFQHFGP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.42, ALogP 3.26, HBA 5, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1C(=O)O
InChIKey: OHCLTJPHXIFMGW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.45, ALogP 3.25, HBA 7, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C3(SCC(=O)N3c3cccc(OC)c3)c3ccccc32)cc1
InChIKey: CFOVRVQNYDAALL-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 489.55, ALogP 3.62, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): COC(=O)c1c(NC(=O)C2C3C=CC(CC3)C2C(=O)O)sc(C)c1C
InChIKey: CTESPVHSEOQRTH-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 363.44, ALogP 3, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): Oc1ccccc1-n1nc2ccc3nonc3c2n1
InChIKey: KIACNIKPMWVBNY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.22, ALogP 1.66, HBA 7, HBD 1, PSA 89.86, QED 0.55
Compound (SMILES): CCc1noc(C)c1C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: IHQNCUIHOQVFGD-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.37, ALogP 2.54, HBA 5, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3n(c(=O)c12)N=C(c1cccc(Br)c1)CS3
InChIKey: LAZAYEKDFBMDNN-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 545.87, ALogP 5.79, HBA 7, HBD 1, PSA 76.35, QED 0.33
Compound (SMILES): CCC(C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCS(=O)(=O)C1
InChIKey: MCMBOIDOXJYXQZ-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 483.54, ALogP 1.4, HBA 9, HBD 0, PSA 136.36, QED 0.31
Compound (SMILES): CC(=O)Nn1c(-c2ccccc2)cc2ccccc21
InChIKey: PHQPITBFFQIGKA-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 250.3, ALogP 3.4, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
InChIKey: CUPQFMAETQXXEL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.33, ALogP 3.11, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: LSCJSODBYCYVSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.42, ALogP 3.62, HBA 6, HBD 2, PSA 98.88, QED 0.59
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
InChIKey: JRHWHZCHGSBQRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.34, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: BCLBCJGSLCVOKO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.8, ALogP 4.41, HBA 6, HBD 0, PSA 57.38, QED 0.65
Compound (SMILES): O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cn1
InChIKey: GQHGLXNBBCWJGE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.93, ALogP 1.87, HBA 7, HBD 1, PSA 114.9, QED 0.59
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIKey: IEDDUUCBRAGPHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.54, ALogP 5.5, HBA 5, HBD 4, PSA 102.75, QED 0.27
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3cccc(C)c3)o2)cc1
InChIKey: ZVNPQHHQIVQYPI-ZHACJKMWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.34, ALogP 4.52, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC
InChIKey: VMDGFHTZPFZUJS-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 372.42, ALogP 2.96, HBA 6, HBD 1, PSA 78.79, QED 0.79
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1
InChIKey: XKRQIIFYWDERTH-DJKKODMXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.87, ALogP 4.25, HBA 5, HBD 2, PSA 108.71, QED 0.43
Compound (SMILES): CCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1
InChIKey: PIGWWQDIZYWHTP-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 516.54, ALogP 1.96, HBA 7, HBD 1, PSA 126.92, QED 0.53
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)c1
InChIKey: FZBKFYVIAWWRJW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1
InChIKey: VLWIVWDZEUGVSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.36, ALogP 3.15, HBA 7, HBD 1, PSA 94.32, QED 0.73
Compound (SMILES): CCCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
InChIKey: IFOOIDNTGRAANH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)OCC12CCC(O1)C1(C)C(=O)OCC21
InChIKey: FXJNVIAMPIHZFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.34, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.72
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(OC)cc2)o1
InChIKey: VKFQOWNJKYMGFW-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 294.33, ALogP 2.4, HBA 7, HBD 0, PSA 74.45, QED 0.6
Compound (SMILES): COc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1
InChIKey: QUYCKUSSFBRZPQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.41, ALogP 3.2, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)CC2)c1
InChIKey: QHVFPLIZARIZPT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.54, ALogP 2.51, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Oc3ccc(C#N)cc3)no2)cc1
InChIKey: RJAVFJNMBLMOJK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 3.74, HBA 5, HBD 0, PSA 76.12, QED 0.54
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NCCO)nc(C)nc21
InChIKey: XXFUSEOGGGHVBF-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 410.57, ALogP 3.89, HBA 7, HBD 2, PSA 79.1, QED 0.5
Compound (SMILES): COc1cnc(-c2ccccc2)nc1Oc1ccc(C(C)(C)C)cc1
InChIKey: UVTPQMAVSUAXIZ-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 334.42, ALogP 5.24, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: ONVPUXAWEKLHHH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 447.56, ALogP 1.51, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): Cc1ccccc1CNC(=O)CCc1ccccc1
InChIKey: XFBPGUDJGFDHOK-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 253.34, ALogP 3.24, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCCN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: ULJPKBZRMVCRCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.31, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1
InChIKey: DSTBCLGRMXZEPZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.36, ALogP 4.09, HBA 4, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): Cl.OCCN(CCO)CC(O)CN(c1ccccc1)c1ccccc1
InChIKey: IRAJFGSEZCPKSN-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 330.43, ALogP 1.47, HBA 5, HBD 3, PSA 67.17, QED 0.62
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(C(C)=O)cc2OC)nc1
InChIKey: HJVIRUHMMWWFNN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.49, ALogP 4.3, HBA 6, HBD 0, PSA 85.8, QED 0.5
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1
InChIKey: RCPBHQKTURGGOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.86, ALogP 3.32, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): Cn1c(SCC(=O)Nc2nccs2)nnc1C1CC1
InChIKey: HOJVNRVDXMDLSQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.39, ALogP 1.88, HBA 7, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)C)s2)cc1
InChIKey: GQTVZEZUTDVHOM-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 354.45, ALogP 2.65, HBA 5, HBD 1, PSA 75.71, QED 0.87