lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCNCCO)nnc12.O=C(O)C(=O)O
InChIKey: QYCRRODKUBGOKQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.44, ALogP 1.13, HBA 8, HBD 2, PSA 84.45, QED 0.47
Compound (SMILES): CCc1nc(SCC(=O)c2ccccc2)c2ccccc2n1
InChIKey: YTXANJCOXDMGAF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.41, ALogP 4.17, HBA 4, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): CCOC(=O)/C(=C\c1cccc(O)c1)c1nc(O)c2c(C)c(C)sc2n1
InChIKey: TYTXXVXCVPIKPK-ZROIWOOFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 3.82, HBA 7, HBD 2, PSA 92.54, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIKey: PXBBOJQEYLQANY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.42, ALogP 3.27, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1OC
InChIKey: OBNPZRQLKZCNFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CN1c2ccccc2C(C)(C)C12CC(CCl)=NO2
InChIKey: AQWULWCLJYINFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.76, ALogP 3.13, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): O=C(NN1C(=O)CSC1=S)C(=O)NN1C(=O)CSC1=S
InChIKey: RIURYLYWPUZPNO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP -1.23, HBA 8, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): CC(C)OCCCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=C(O)C(=O)O
InChIKey: CYZBNQKSPHCXML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.49, ALogP 3.57, HBA 4, HBD 2, PSA 52.93, QED 0.6
Compound (SMILES): Nc1c(C(=O)NCC2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1
InChIKey: RLYGJKUXWYDHLJ-WYMLVPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.54, ALogP 5.13, HBA 7, HBD 2, PSA 103.52, QED 0.43
Compound (SMILES): CCN(CC)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: KJPYPBLKSFPWTP-VQHVLOKHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.39, ALogP 2.28, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIKey: AOCMZOIXFSGKMT-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 394.88, ALogP 3.31, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NCc1ccc(F)cc1
InChIKey: ZSDHNMVQPKZADS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.5, ALogP 5.38, HBA 3, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: BJXXRLXHKCYCIN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.36, ALogP 3.49, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: LVIBGXVTBDBOLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.4, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)no1
InChIKey: JRWKCNOTEZRVLS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.38, ALogP 3.16, HBA 5, HBD 1, PSA 92.51, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCCC2=O)cc1
InChIKey: RQRZQPIEAFCALJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.32, ALogP 4.47, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(Br)cc2Br)no1
InChIKey: ZZYYVUQJRQHUSK-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 477.18, ALogP 4.21, HBA 5, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): CCN1CCN(C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: CIQVVGRCJKHZPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.58, ALogP 1.48, HBA 6, HBD 2, PSA 133.12, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIKey: UJMGBXCBHAYEFF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.38, ALogP 2.73, HBA 5, HBD 2, PSA 115.33, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)nc1
InChIKey: GZISLZVFZVNWDH-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 454.53, ALogP 3.29, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: MLRFGRRKAVUMRO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.58, ALogP 3.57, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PLPIJNCNBVFXAY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.47, ALogP 2.71, HBA 7, HBD 0, PSA 80.29, QED 0.66
Compound (SMILES): O=C(NCCNCCO)C1(C(F)(F)F)CC(CCc2ccccc2)CCCO1
InChIKey: KUMWVCWFBMNBQG-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 402.46, ALogP 2.44, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): COCc1n[nH]c2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2
InChIKey: QTYCDNYUHHXHMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.33, ALogP 1.78, HBA 6, HBD 2, PSA 106.18, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(-c3cccs3)no2)cc1OC
InChIKey: XVWAEIOETCCGNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.41, ALogP 2.79, HBA 7, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2nn3cccnc3c2Cl)n1
InChIKey: BKPOITVJRFFHHA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.81, ALogP 3.19, HBA 6, HBD 1, PSA 77.11, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FCZJTITVLKRTIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.47, ALogP 2.17, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1
InChIKey: WBLKNWOXVUIREM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.49, ALogP 3, HBA 7, HBD 3, PSA 105.48, QED 0.48
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1
InChIKey: YHHDTMHQUREQEC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.52, ALogP 4.05, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Cc1c(C(c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: MDRBVJNJACQEGE-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 454.48, ALogP 4.18, HBA 7, HBD 2, PSA 97.6, QED 0.42
Compound (SMILES): CCOc1ncccc1C(=O)NCc1ccc(C)cc1
InChIKey: PQQSNBAFHIXZTQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Oc1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1
InChIKey: SCMSXDFSYNFQGD-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 324.43, ALogP 5.24, HBA 4, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: ASCGYPPXVZBQFL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.31, ALogP 4.17, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: AKVWHHAWBKIEDY-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 397.41, ALogP 5.3, HBA 5, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: VJCIHUMYLKEBRL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.39, ALogP 1.6, HBA 8, HBD 0, PSA 83.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC)cc2)cc1
InChIKey: HKZJWOIZDJENQF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 360.44, ALogP 3.22, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): O=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: DHRQVZNTRCSZKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.61, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCCCN(C)CCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C
InChIKey: MFJDXOFDDJFOMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.01, ALogP 4, HBA 7, HBD 1, PSA 81.39, QED 0.38
Compound (SMILES): O=C(O)c1ncn(Cc2ccccc2)c1C(=O)O
InChIKey: MMNLMFUDZWLQBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.22, ALogP 1.33, HBA 4, HBD 2, PSA 92.42, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: BJOTXKWWFYCUHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.29, ALogP 1.96, HBA 7, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1
InChIKey: BMHZLQZMYNWXKW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.44, ALogP 2.61, HBA 6, HBD 2, PSA 110.78, QED 0.57
Compound (SMILES): CCCc1cc(O)nc(SCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: GXOHAZQQMSEHFC-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 3.3, HBA 6, HBD 1, PSA 83.39, QED 0.33
Compound (SMILES): COP(=O)(CN(Cc1ccccc1Cl)C(S)=Nc1ccccc1Cl)OC
InChIKey: ANFQQVUCIREGSD-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 433.3, ALogP 5.86, HBA 4, HBD 1, PSA 51.13, QED 0.26
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: WBPDGTKUIVYAQL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.58, ALogP 2.97, HBA 7, HBD 3, PSA 144.3, QED 0.48
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1
InChIKey: YUERWHWUTTZWHW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.41, ALogP 3.44, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1
InChIKey: BTBCEBMGEFBAAE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.52, ALogP 3.04, HBA 9, HBD 1, PSA 99, QED 0.35
Compound (SMILES): Cc1c(NC(=O)CSc2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1
InChIKey: ZVEPJOALYHPUHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.9, ALogP 5.58, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: NKTLLAFDKOAHDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.52, ALogP 5.47, HBA 3, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: UDKLBQULCJTEOC-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 337.35, ALogP 3.47, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: QRPVSHHAGCFYIY-OCXYILCQSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 671.85, ALogP 0.61, HBA 15, HBD 2, PSA 171.14, QED 0.14
Compound (SMILES): CC1(C)C(O)CC(O)[C@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3OC321
InChIKey: BBSPXZBAZKHYLF-WXXBRDBYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.55, ALogP 3.18, HBA 7, HBD 2, PSA 109.5, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PXGYCKOGZVXTPP-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 388.49, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2)c1
InChIKey: JHBHTQRYWVLNOF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.59, ALogP 4.84, HBA 5, HBD 2, PSA 104.54, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ncnc2scc(-c3ccc(F)cc3)c12)c1cc(F)ccc1F
InChIKey: KAYYODDQOSEBIQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.43, ALogP 4.58, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(c3ccc(C(F)(F)F)cc3)C3=C2COC3=O)c1
InChIKey: ZEFYQWVIHSTVQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.38, ALogP 4.65, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1
InChIKey: WNHHDFPAYMIDSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.64, ALogP 2.26, HBA 10, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2
InChIKey: KBOWGVQDDBXFRN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.78, ALogP 2.77, HBA 7, HBD 1, PSA 82.81, QED 0.69
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1=CSC2=NCCN12
InChIKey: TXRHDKCVBACQFW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.18, ALogP 2.87, HBA 4, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): COC(=O)Cc1c(C)nc2ncnn2c1O
InChIKey: WSMHWMBKCMNUGX-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 222.2, ALogP -0.15, HBA 7, HBD 1, PSA 89.61, QED 0.71
Compound (SMILES): CCn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3cccc(OC)c3OC)nc(C(N)=O)c21
InChIKey: UIVCZPUAJAACSW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.45, ALogP 2.11, HBA 10, HBD 1, PSA 132.72, QED 0.46
Compound (SMILES): Cc1cccc(OC(C)C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1C
InChIKey: YHOKTHQFFQNLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.47, ALogP 4.62, HBA 4, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(C3CCN(Cc4ccccc4)C3)c2n1
InChIKey: BIQOHJWJOMHFPO-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 474.61, ALogP 5.86, HBA 6, HBD 1, PSA 58.87, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: WTJBBABIOBVHAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 5.55, HBA 7, HBD 2, PSA 104.36, QED 0.39
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1F
InChIKey: CEYWUNCZNAZXJL-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 489.61, ALogP 3.36, HBA 5, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\Cc3ccccc3)OC(=O)N2C1=O
InChIKey: VFVMSRVXWAYLPJ-IUSMVQDWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 573.65, ALogP 5.48, HBA 6, HBD 0, PSA 96.35, QED 0.36
Compound (SMILES): N#Cc1cnn(-c2nc(O)c3c4c(sc3n2)CCCC4)c1N
InChIKey: SYNWDEPYOUYQGV-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 312.36, ALogP 1.92, HBA 8, HBD 2, PSA 113.64, QED 0.71
Compound (SMILES): Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1
InChIKey: KAWZYBYQVFFWKB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.56, ALogP 4.11, HBA 6, HBD 1, PSA 82.97, QED 0.47
Compound (SMILES): CCCCOCCCNC(=O)c1cccc(OC)c1
InChIKey: DNUANOHDQQNOSO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.35, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C
InChIKey: CEXXBODPZONRKG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.45, ALogP 3.98, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): NNC(=O)COc1cccc2cccnc12
InChIKey: WTYFZDSMBKKPHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.23, ALogP 0.6, HBA 4, HBD 2, PSA 77.24, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NCCC2=CCCCC2)cc1
InChIKey: QIXKSRMRGXDDEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 3.24, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): OC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2
InChIKey: UNTIDFUYZYGXBI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.86, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: AKCRCENMTMMBOA-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 465.99, ALogP 5.92, HBA 8, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(Cc2ccccc2)c2ccccc12
InChIKey: NXCJTIXIOJMSQY-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 403.39, ALogP 2.9, HBA 8, HBD 0, PSA 104.29, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIKey: RTEWWCFLEMCOCH-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 464.34, ALogP 0.4, HBA 7, HBD 2, PSA 134.93, QED 0.62
Compound (SMILES): COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YGKQNEHQVHKXLF-JLHYYAGUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): CCNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
InChIKey: GTAIESFOPFAJFU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.49, ALogP 3.7, HBA 7, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1
InChIKey: DJDVPDRDTFFCDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.33, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC(C)C5)c2cc1C
InChIKey: UCZRDCLZOKSCSG-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 348.48, ALogP 4.77, HBA 5, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1
InChIKey: YKCMPIKMFACLOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.91, HBA 8, HBD 0, PSA 91.58, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)c(F)c3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: ISXKDHDOVVGSLA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.49, ALogP 4.32, HBA 7, HBD 1, PSA 95.86, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1
InChIKey: WTROAVBPRMRWBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.59, ALogP 3.93, HBA 8, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIKey: FBYQWTUWWOQMNT-PKNBQFBNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.99, ALogP 3.52, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl
InChIKey: JSPXNEVTGOQCJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.9, ALogP 2.29, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl
InChIKey: NETDHVOUSVZKDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.28, ALogP 0.68, HBA 7, HBD 3, PSA 135.6, QED 0.49
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: IILLRBCLHJABSA-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 395.53, ALogP 4.75, HBA 4, HBD 1, PSA 40.88, QED 0.58
Compound (SMILES): O=C(NCCc1cscn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: LOBRDKQXGOOQDJ-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 377.9, ALogP 2.89, HBA 4, HBD 1, PSA 62.3, QED 0.84