lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@H]12)C(C)C
InChIKey: SYBDAXBOJJGQCQ-MEDZGJRSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.37, ALogP 0.28, HBA 6, HBD 2, PSA 79.23, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)cc1
InChIKey: GODQDARIYZWMSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.52, ALogP 5.18, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): CCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccs2)oc1C
InChIKey: OKBTVZPYJGQSFA-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 340.47, ALogP 2.88, HBA 5, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1
InChIKey: BVJXTFMKVNPXMZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.96, ALogP 3.46, HBA 9, HBD 1, PSA 114.8, QED 0.31
Compound (SMILES): COC(=O)CCC(=O)COc1ccccc1C#N
InChIKey: IEULKCAYTBBXJY-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 247.25, ALogP 1.46, HBA 5, HBD 0, PSA 76.39, QED 0.71
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: AFZUEPRXYHCXRD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.94, ALogP 6.9, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): Cc1cc(=O)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1
InChIKey: XINSQSOKQMDVOU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.22, ALogP 2.26, HBA 4, HBD 1, PSA 72.19, QED 0.92
Compound (SMILES): CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)CC1
InChIKey: ZVDOBXMNWGTMPK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.54, ALogP 1.56, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): CC(NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIKey: GWUCMJXAAKEZPI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.84, ALogP 3.96, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CCOc1ccc(CC2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1
InChIKey: YOJVLLAPQLGQGQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.42, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1
InChIKey: UDFOYVKXTSSYHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.98, ALogP 1.68, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(OC)cccc2s1.Cl
InChIKey: WBUIRGIVSGSTNB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.63, ALogP 5.52, HBA 6, HBD 0, PSA 62.74, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NC1CCCCC1
InChIKey: GVOFXANWDLTOQJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.5, ALogP 3.56, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: CMQQANHNACWQMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.43, ALogP 4.06, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): CC(=O)N(C)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: MRUZFCJWOGXTMD-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 245.23, ALogP 1.31, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): C=CCC(NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: PDPJYNHHYJDVRH-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 271.79, ALogP 4.75, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1ccc(P2(=O)Nc3ccccc3N2)cc1
InChIKey: XZBIIVPZTBJBHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.23, ALogP 3.05, HBA 2, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cc1)C1CCC1
InChIKey: HOJHZQQZPMXZSD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.22, ALogP 3.06, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)c1
InChIKey: JZEORQIIAJKWOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.62, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc3ccccc3o2)cc(C(=O)OC)c1
InChIKey: FCTQTVGOJOWEQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.33, ALogP 3.26, HBA 6, HBD 1, PSA 94.84, QED 0.72
Compound (SMILES): CCCCC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: PHBRMAJCVWLHJV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.33, ALogP 2.3, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NC(N)=NC(C)c2ccccc2)n1
InChIKey: AJTBWVSZFCBVQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.58, HBA 3, HBD 2, PSA 76.19, QED 0.66
Compound (SMILES): Cc1c(N=C2Nc3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C
InChIKey: JJSFUBKXHUGNPU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc3n(n2)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N3)cc1
InChIKey: MFOSPKMOBGUVJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 4.71, HBA 7, HBD 1, PSA 79.43, QED 0.67
Compound (SMILES): CCCn1c(NC(=O)c2ccco2)nc2ccccc21
InChIKey: ADCKOIZTWPCQQK-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 269.3, ALogP 3.29, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: GSTOPPZOLGDLGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.41, ALogP 3.84, HBA 5, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): Br.c1ccc(CN2CCC(NC3=NN=C(c4ccc5c(c4)OCCO5)CS3)CC2)cc1
InChIKey: LRBFAUIUUMUFIS-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 422.55, ALogP 3.52, HBA 7, HBD 1, PSA 58.45, QED 0.82
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1N
InChIKey: IGKRFCFNSXWYKI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.39, ALogP 2.65, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1
InChIKey: XDYKUTODUVZBQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.66, ALogP 3.95, HBA 5, HBD 1, PSA 82.08, QED 0.66
Compound (SMILES): CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)cc1
InChIKey: WCFBLKSUWDOQIF-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 390.53, ALogP 4.79, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN(C)CCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCC1CCCO1
InChIKey: WDKMWWJAYFRUHV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.55, ALogP 2.5, HBA 7, HBD 2, PSA 79.65, QED 0.4
Compound (SMILES): C=CCNC(=O)c1ccc(Cl)cc1Cl
InChIKey: GCEXIHJBPDKOON-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 230.09, ALogP 2.91, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1F
InChIKey: MBKCUXHTIAMXTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 308.31, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccoc2C)cc1Cl
InChIKey: HHFOISBTMOMWKO-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 295.72, ALogP 3.51, HBA 4, HBD 1, PSA 60.7, QED 0.94
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1
InChIKey: BLKZKYJSJZVQRO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.5, ALogP 4.03, HBA 7, HBD 1, PSA 98.19, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: KDNQWWVTTRIFDR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.43, ALogP 0.58, HBA 6, HBD 3, PSA 133.8, QED 0.65
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCC(C)CC3)nc(C)n12
InChIKey: BMAJPKDTRBOYFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 2.22, HBA 6, HBD 0, PSA 68.84, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: PQIBTQYAPXLLFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 3.88, HBA 4, HBD 2, PSA 66.89, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC
InChIKey: ZIRSWTGOJRXYJT-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 419.48, ALogP 3.02, HBA 6, HBD 1, PSA 74.49, QED 0.52
Compound (SMILES): COC(=O)c1cnn2c(C)c(Cc3c(C)cc(C)cc3C)c(C)nc12
InChIKey: HYZFRTFZHUPVDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.65, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): O=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(S)=NC1(O)C(F)(F)F
InChIKey: FOHCEMWNWDBGGA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.32, ALogP 4.19, HBA 5, HBD 3, PSA 61.69, QED 0.47
Compound (SMILES): O=C1C2CCCN2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1
InChIKey: CYSJUEJYTFLDSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.79, ALogP 3.99, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H](O)[C@@H]1O
InChIKey: FMYZCZNCRILHGQ-GWOFURMSSA-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 319.14, ALogP 1.02, HBA 5, HBD 4, PSA 98.6, QED 0.66
Compound (SMILES): COc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: JMHSIXDMWJSNLA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.76, ALogP 4.58, HBA 4, HBD 0, PSA 44.49, QED 0.69
Compound (SMILES): Cc1ccc(N2CC(c3nnc(NC(=O)c4ccco4)s3)CC2=O)cc1C
InChIKey: KZGWERRVILTFGP-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 382.45, ALogP 3.52, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): CCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1
InChIKey: VJGOQIQXPLGGDD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.4, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: NXUXUPDIDFKURE-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 371.46, ALogP 2.89, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)sc2n1
InChIKey: PGXBSLMVDBOQFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.92, ALogP 2.65, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): COc1ccc(Nc2nc3ccccc3n3c(N)nnc23)cc1
InChIKey: RHIPSOVULGYEPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.33, ALogP 2.61, HBA 7, HBD 2, PSA 90.36, QED 0.6
Compound (SMILES): COc1ccc(CCN(C)C2CC(=O)N(c3ccccc3)C2=O)cc1OC
InChIKey: XRDNQYKDVCMVQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.43, ALogP 2.51, HBA 5, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4ccccn4c3NCc3ccco3)cc2c1
InChIKey: DAGRCIAXUKKXJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 4.77, HBA 6, HBD 2, PSA 75.59, QED 0.48
Compound (SMILES): CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIKey: CYOKRZDLGMGUDT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 491.39, ALogP 4.23, HBA 5, HBD 3, PSA 127.36, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(N(C)C)ncn1
InChIKey: HQXYGEXBNZQBIN-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 213.28, ALogP 2.52, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(Cc3ccccc3)c2CO1
InChIKey: DJFCOMMOTSZDMU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.59, ALogP 4.36, HBA 5, HBD 0, PSA 69.46, QED 0.57
Compound (SMILES): CC1(C)c2ccccc2-n2c1cc1oc(=O)cc(O)c1c2=O
InChIKey: FWVULZVPJPVTMT-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 295.29, ALogP 2.29, HBA 5, HBD 1, PSA 72.44, QED 0.69
Compound (SMILES): CCCCCc1ccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: ZVWMWKQZGQPXIB-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 363.46, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cn1c(N)nc2nc(CCc3ccccc3)c(O)nc2c1=O
InChIKey: HRJLWHUNBAQPEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 0.8, HBA 7, HBD 2, PSA 106.92, QED 0.74
Compound (SMILES): CCOc1ncccc1C(=O)OCc1ccc(C#N)cc1
InChIKey: OITFWXGJNCIMPX-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 282.3, ALogP 2.71, HBA 5, HBD 0, PSA 72.21, QED 0.79
Compound (SMILES): CCCSc1nc(O)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIKey: JHOSKAMSXCVRBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.53, ALogP 4.46, HBA 6, HBD 1, PSA 49.25, QED 0.53
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)Cn2nnc3ccccc32)cc1OCC
InChIKey: NEMDVKNCMOPRKJ-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 365.39, ALogP 2.74, HBA 7, HBD 1, PSA 102.06, QED 0.69
Compound (SMILES): CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIKey: GIJRQAQSWSUCFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.5, ALogP 3.72, HBA 9, HBD 1, PSA 99.88, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N1CCc2ccccc21
InChIKey: ADZLVMLREIHPHR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.46, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: DFAPKTUAYLACDN-WQLSENKSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 2.07, HBA 5, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIKey: FJUXJWUPQIVQDL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.33, ALogP 1.72, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Fc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1
InChIKey: RDSHBQLUMNQSCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.41, ALogP 4.42, HBA 7, HBD 1, PSA 73.57, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
InChIKey: RROVCCRSRIQZOB-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 395.47, ALogP 4.11, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): O=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1
InChIKey: CKVYUNHHSGWDMH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.7, ALogP 2.74, HBA 3, HBD 1, PSA 71.44, QED 0.77
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIKey: ZNQJOGTYBGEFFI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 250.21, ALogP 0.85, HBA 6, HBD 1, PSA 103.2, QED 0.64
Compound (SMILES): N.O=NN(O)c1ccccc1
InChIKey: NJVHCUNZAMFQNA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 138.13, ALogP 1.56, HBA 3, HBD 1, PSA 52.9, QED 0.5
Compound (SMILES): COc1ccc(-n2c(=O)c(CCC(=O)N(C)Cc3cccs3)nc3ccccc32)cc1
InChIKey: NXLYPIIQSAPWEV-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 433.53, ALogP 4.05, HBA 6, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)N1CCOCC1
InChIKey: VKPRHSTUDRZUTR-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 424.81, ALogP 3.85, HBA 5, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: DNZVGXSDOODGHQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 2.56, HBA 7, HBD 0, PSA 88.77, QED 0.63
Compound (SMILES): COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccs2)cc1
InChIKey: VXKKSXMQGPJEQQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.45, ALogP 3.7, HBA 7, HBD 0, PSA 106.82, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2N=C(c2ccccc2)C1N1CCOCC1
InChIKey: SAGFPZZBRJTRAZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 2.46, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: SBNIQRGKIQSRPT-SOFGYWHQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.27, ALogP 2.61, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(C)c2cccs2)cc1
InChIKey: PBTNSHKRDKSNEM-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.48, ALogP 1.26, HBA 5, HBD 3, PSA 104.37, QED 0.67
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)OCC(=O)N2
InChIKey: NTWZUQMHLDMOFZ-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 332.38, ALogP 1.8, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): COCCNC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1
InChIKey: DIBIPSXPYWKRAK-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 310.36, ALogP 2.08, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCCc2ccccc2)cc1
InChIKey: RIKKOULEKCWUMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.49, ALogP 4.64, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c(N)n1
InChIKey: GAVDKTRFUFIVKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.4, ALogP 1.12, HBA 7, HBD 1, PSA 89.41, QED 0.85
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIKey: DSKWGTOUGSOCFI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.34, ALogP 1.92, HBA 6, HBD 3, PSA 112.41, QED 0.57
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: ZOWGNBGICZZEQF-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 506.62, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.54
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: XMGFOLDYCLKCBD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41264 nM (pChEMBL 4.380000114440918)
Descriptors: MW 413.48, ALogP 2.85, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WQLVMRVQMYSEQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.33, ALogP 2.41, HBA 4, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnnn1
InChIKey: URKBRUPLDDSAEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.38, ALogP 1.78, HBA 7, HBD 1, PSA 99, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1
InChIKey: ZHFKLOCCVMGQQM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.83, ALogP 3.85, HBA 5, HBD 0, PSA 44.24, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c(OC)c1
InChIKey: RGEOJLNFDVZXMH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 509.56, ALogP 0.97, HBA 9, HBD 2, PSA 124.02, QED 0.39