lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIKey: SIBIEMIPWWZVMB-LZWSPWQCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.12, ALogP 0.91, HBA 8, HBD 2, PSA 124.86, QED 0.62
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12
InChIKey: ZHHXUQSENKRQJS-CJLVFECKSA-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 421.46, ALogP 4.54, HBA 6, HBD 1, PSA 106.07, QED 0.29
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC)cc2)sc2c1CCCCC2
InChIKey: BPPOZWNTDRVDPS-ZVHZXABRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.55, ALogP 3.68, HBA 7, HBD 2, PSA 106.09, QED 0.22
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccco1
InChIKey: CPJUUCSYIGNSJK-DHDCSXOGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.33, ALogP 1.61, HBA 5, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIKey: HCTYMYLIYVGJHL-CGOBSMCZSA-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 339.33, ALogP 3.32, HBA 2, HBD 1, PSA 27.63, QED 0.17
Compound (SMILES): Brc1ccc2[nH]cc(/C=N/N3CCCCC3)c2c1
InChIKey: SPJKYQWYTRAVJI-LICLKQGHSA-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 306.21, ALogP 3.75, HBA 2, HBD 1, PSA 31.39, QED 0.84
Compound (SMILES): CCC(C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(OC)cc1
InChIKey: FNJGFKFQLSYJGP-LPYMAVHISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 3.97, HBA 6, HBD 1, PSA 67.99, QED 0.67
Compound (SMILES): Cn1/c(=N/C(=O)C2CC2)sc2cccc(F)c21
InChIKey: RIGWUDCPVOBWLU-OWBHPGMISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 250.3, ALogP 2.22, HBA 3, HBD 0, PSA 34.36, QED 0.76
Compound (SMILES): Nc1ccccc1C(=O)N/N=C1/C2CN3CCN(C2)CC1(Cc1ccccc1)C3
InChIKey: IBPSTAAVVMESRQ-DAFNUICNSA-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 389.5, ALogP 1.84, HBA 5, HBD 2, PSA 73.96, QED 0.62
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1
InChIKey: UJMMOEGMALBIIP-VAWYXSNFSA-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 362.39, ALogP 4.96, HBA 5, HBD 1, PSA 81.47, QED 0.28
Compound (SMILES): O=C(/N=C1\c2ccccc2CN1c1ccc(F)c(F)c1)c1cccnc1
InChIKey: QSJFRAXGAGRDAF-LYBHJNIJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.34, ALogP 3.97, HBA 2, HBD 0, PSA 45.56, QED 0.7
Compound (SMILES): CN(C)/C=N/c1cc(=O)n(Cc2ccccc2)c(=O)n1C
InChIKey: JKJRFNCJVJUFRD-LFIBNONCSA-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 286.34, ALogP 0.82, HBA 5, HBD 0, PSA 59.6, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(OC)c1OC
InChIKey: LFYQIAQFLBBJIB-OPEKNORGSA-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 448.4, ALogP 3.68, HBA 7, HBD 1, PSA 86.97, QED 0.44
Compound (SMILES): C/C(=N\CCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: BJLXJLTXJWGSQC-OKCVXOCRSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.49, ALogP 6.34, HBA 4, HBD 2, PSA 74.68, QED 0.41
Compound (SMILES): O=C(N/N=C(/CC(=O)c1cccs1)C(F)(F)F)c1ccc(O)cc1
InChIKey: UFMIPJUDYFSBAO-UYRXBGFRSA-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 356.33, ALogP 3.37, HBA 5, HBD 2, PSA 78.76, QED 0.49
Compound (SMILES): C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccccc1
InChIKey: VTXYUERGKRKXHI-RQZCQDPDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.73, ALogP 3.27, HBA 4, HBD 1, PSA 50.17, QED 0.52
Compound (SMILES): CO/N=C/C(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1
InChIKey: JINIHYZPNZXVIJ-ZVBGSRNCSA-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 392.79, ALogP 3.9, HBA 5, HBD 0, PSA 68.62, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C(\C)Cc2ccc(OC)cc2)cc1
InChIKey: FLBUEFCBDKWYKN-XMHGGMMESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.45, ALogP 2.99, HBA 5, HBD 1, PSA 76.99, QED 0.58
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1
InChIKey: WENVGXCSDJLAIH-LFVJCYFKSA-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 395.5, ALogP 3.6, HBA 5, HBD 1, PSA 63.16, QED 0.52
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2)cc1/C=N\O
InChIKey: VPULOGSWHHBAOC-CHHVJCJISA-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 262.7, ALogP 2.72, HBA 4, HBD 1, PSA 54.59, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1cccs1
InChIKey: JBUDVKOTMSTOTR-XSFVSMFZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.45, ALogP 3.62, HBA 4, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNc2ccc(Br)cc2)c(C(=O)O)c1OC
InChIKey: MNGWZHFAHJNJTB-ZVBGSRNCSA-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 436.26, ALogP 2.73, HBA 6, HBD 3, PSA 109.25, QED 0.43
Compound (SMILES): COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1
InChIKey: BLMPITSOBCOFNW-OBGWFSINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.48, ALogP 2.47, HBA 6, HBD 1, PSA 84.83, QED 0.65
Compound (SMILES): COc1ccc(/N=C2\CCCN2CC(N)=O)cc1.Cl
InChIKey: FSXBVHUIKQPFGL-GVYCEHEKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.3, ALogP 1.31, HBA 3, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(C)ccc4nc-3c2O)cc1CN1CCCC1
InChIKey: WBXSGEAQERKEAB-LGJNPRDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 4.04, HBA 7, HBD 1, PSA 75.77, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1
InChIKey: MRXBGFJPRIUPTD-ZMOGYAJESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.55, ALogP 4.76, HBA 7, HBD 1, PSA 76.47, QED 0.26
Compound (SMILES): CC12CC(O)C3c4ccc(O)cc4CCC3C1CC/C2=N\O
InChIKey: UVOYUJOWNXEANU-KNTRCKAVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.39, ALogP 3.05, HBA 4, HBD 3, PSA 73.05, QED 0.51
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)COc1cccc(C)c1
InChIKey: SPJKSVLJBBPKSN-CJLVFECKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 2.22, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c(C(=O)O)c1OC
InChIKey: OVZGAQKRMGRPLL-AUEPDCJTSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 443.41, ALogP 1.05, HBA 8, HBD 3, PSA 144.78, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)cc1COC(C)=O
InChIKey: QBPMCDMKGWFLKR-MUFRIFMGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.52, ALogP 4.75, HBA 7, HBD 1, PSA 99.11, QED 0.22
Compound (SMILES): C=CCn1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: WPBYXCPKBXBZSV-YSMPRRRNSA-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 393.45, ALogP 5.49, HBA 4, HBD 1, PSA 59.53, QED 0.24
Compound (SMILES): COc1cccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1OC
InChIKey: GWSIIJMTHPMFRI-LCYFTJDESA-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 371.44, ALogP 2.44, HBA 8, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)cc1
InChIKey: MTEMYFUCWGOWNC-FSJBWODESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.43, ALogP 1.85, HBA 11, HBD 2, PSA 159.23, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: RACJLPXGSDGLMS-YDZHTSKRSA-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 410.27, ALogP 4.19, HBA 4, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIKey: RKFMSVAVRCLQON-XDHOZWIPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.3, ALogP 4.13, HBA 5, HBD 1, PSA 84.6, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccco1
InChIKey: FAGJHGPKZZNRMU-VCHYOVAHSA-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 328.76, ALogP 3.19, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): C=CCn1c(SC/C(O)=C(/C#N)C(C)=N)nnc1C1CCCCC1
InChIKey: AHYCZZHPOZTAJK-DKVHNMJSSA-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 345.47, ALogP 3.98, HBA 7, HBD 2, PSA 98.58, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(N/N=C/c2ccc(N3CCOCC3)s2)c1
InChIKey: GPRVDBNZTWBIJR-UFFVCSGVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.83, ALogP 4.7, HBA 5, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: JKGISZAAMTYVNE-KGENOOAVSA-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 370.43, ALogP 2.99, HBA 6, HBD 2, PSA 96.59, QED 0.49
Compound (SMILES): C/C(=N\CCc1ccccc1)C1=C(O)OC(c2ccccc2)C1=O
InChIKey: HTHDSCZCOSPQCU-KGENOOAVSA-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 321.38, ALogP 3.8, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1ccc(/C(C)=N\Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: SRVFSZDFOMUFHD-NVJOKUIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.85, ALogP 5.67, HBA 6, HBD 1, PSA 68.63, QED 0.39
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C/c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)[C@@H](CO)O1
InChIKey: QLADREMRYAWKAH-WABAOXJQSA-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 546.66, ALogP 4.76, HBA 7, HBD 1, PSA 97.66, QED 0.21
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: BMHZOIMEPTWMKE-YDZHTSKRSA-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 539.41, ALogP 1.37, HBA 7, HBD 2, PSA 128.61, QED 0.36
Compound (SMILES): CN(C)/C=N/c1cc(=O)[nH]c(=O)n1C
InChIKey: LKFHXQQCMWXMLN-WEVVVXLNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 196.21, ALogP -0.71, HBA 4, HBD 1, PSA 70.46, QED 0.5
Compound (SMILES): CC(C)C(/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O
InChIKey: LJDFIVGCJURUOT-WLRTZDKTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.27, ALogP 1.25, HBA 6, HBD 2, PSA 105.42, QED 0.59
Compound (SMILES): CCC(C)/N=C1/SCC(C)(/C=N/O)S1
InChIKey: CDZHGNFOECQGOW-REZFLJOXSA-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 232.37, ALogP 2.84, HBA 5, HBD 1, PSA 44.95, QED 0.46
Compound (SMILES): COc1ccccc1/N=C1\SCC(=O)N1Cc1ccco1
InChIKey: LGXWPJIRMLDRST-NXVVXOECSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.36, ALogP 3.05, HBA 5, HBD 0, PSA 55.04, QED 0.87
Compound (SMILES): O=C(N/N=C\c1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: KPLUVFCENSWMCC-KJJARBMXSA-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 438.3, ALogP 4.47, HBA 4, HBD 1, PSA 59.92, QED 0.39
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: PZNQJBHDBAUSPT-LFYBBSHMSA-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 276.21, ALogP 0.32, HBA 8, HBD 2, PSA 149.54, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1cccs1
InChIKey: DCHOJJNXGKSVPS-YDZHTSKRSA-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 424.48, ALogP 3.81, HBA 7, HBD 1, PSA 86.22, QED 0.26
Compound (SMILES): C#CCN1CC(C)/C(=N/O)CC1C.Cl
InChIKey: CVPZXPDQHRYZKE-ASTDGNLGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 180.25, ALogP 1.18, HBA 3, HBD 1, PSA 35.83, QED 0.37
Compound (SMILES): CC/N=C1\SC(C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CC
InChIKey: IHWCKXUNHJHMFD-ZCXUNETKSA-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 349.46, ALogP 2.75, HBA 5, HBD 1, PSA 71, QED 0.86
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIKey: WNJVJGJCDUQKHZ-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.39, ALogP 2.61, HBA 7, HBD 1, PSA 87.61, QED 0.63
Compound (SMILES): N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIKey: ONFFQDCZWDRXJC-DTQAZKPQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.34, ALogP 0.16, HBA 5, HBD 1, PSA 48.1, QED 0.47
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCN(C)CC2)cc1
InChIKey: BOHSPWUWSQSWKF-CPNJWEJPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.39, ALogP 1.96, HBA 5, HBD 0, PSA 60.45, QED 0.64
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc2c(c1)OCCO2
InChIKey: ISPHKNKVHXGVDP-QRVIBDJDSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.41, ALogP 1.25, HBA 7, HBD 2, PSA 107.48, QED 0.57
Compound (SMILES): COc1ccc(/C=N/N2C(C)CCCC2C)cc1O
InChIKey: IAZUOUDQUNLAAR-MHWRWJLKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.35, ALogP 3, HBA 4, HBD 1, PSA 45.06, QED 0.85
Compound (SMILES): CCC/C(=N/NC(=O)c1csc(C)c1C)c1ccc(Cl)s1
InChIKey: XTTHNGOOCYRUKE-ATVHPVEESA-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 340.9, ALogP 5.01, HBA 4, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): CCOC(=O)N/N=C/c1cc(OC)c(O)c(OC)c1
InChIKey: MVXCEBISOXEBRL-NTUHNPAUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 268.27, ALogP 1.49, HBA 6, HBD 2, PSA 89.38, QED 0.62
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(Br)cc2)cc1
InChIKey: FVAAOBODBZBKPI-YBFXNURJSA-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 410.29, ALogP 2.4, HBA 4, HBD 2, PSA 87.63, QED 0.57
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COC(=O)c1ccncc1
InChIKey: BOLBNCPHFZQFIR-TTZMRQBOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.24, ALogP 1.61, HBA 6, HBD 2, PSA 107.06, QED 0.36
Compound (SMILES): COc1ccc(OC)c(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)c1
InChIKey: SWQNXGRJAHSTJS-XDHOZWIPSA-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 357.41, ALogP 2.08, HBA 8, HBD 1, PSA 81.1, QED 0.63
Compound (SMILES): N#CC(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZSHAXRLYKMDXPY-LYBHJNIJSA-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 406.49, ALogP 4.11, HBA 5, HBD 1, PSA 98.97, QED 0.5
Compound (SMILES): Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1C
InChIKey: HDROJFNYZIYFFQ-LDADJPATSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 252.36, ALogP 4.12, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1
InChIKey: NWEQEDOHGVIEDI-LDADJPATSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.34, ALogP 2.52, HBA 6, HBD 1, PSA 103.06, QED 0.34
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: NLEDPRHIQSRERF-CIAFOILYSA-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 345.23, ALogP 5.02, HBA 4, HBD 1, PSA 42.21, QED 0.53
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)c1
InChIKey: GLGDBEBWEYPCRN-KGENOOAVSA-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 339.4, ALogP 2.16, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): COc1cccc(C(=O)N/N=C2/SCC(=O)N2CCc2ccc(OC)c(OC)c2)c1
InChIKey: WASQXJOLAFSHLY-XTQSDGFTSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.5, ALogP 2.53, HBA 7, HBD 1, PSA 89.46, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1
InChIKey: VODVJMAXABFWMF-JJIBRWJFSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.54, ALogP 3.7, HBA 5, HBD 1, PSA 42.31, QED 0.74
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C(/C)c1ccc([N+](=O)[O-])cc1
InChIKey: DZQSYCMVIZRKDX-SXGWCWSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.33, ALogP 1.34, HBA 6, HBD 2, PSA 126.06, QED 0.46
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/Cc1cccnc1
InChIKey: PQAFKZQRZSAVCQ-DEDYPNTBSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.37, ALogP 2.99, HBA 6, HBD 1, PSA 72.53, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1
InChIKey: QVTXXDKOBLBANO-ZXVVBBHZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.57, ALogP 4.54, HBA 5, HBD 1, PSA 42.31, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)/C(=N/Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1
InChIKey: FPYBEHOEUSVMKE-NLRVBDNBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.26, ALogP 4.68, HBA 5, HBD 2, PSA 83.45, QED 0.27
Compound (SMILES): COc1cccc(/C=N/n2cnc3c(cnn3-c3ccccc3)c2=O)c1
InChIKey: LQFHIEYLCPGFEE-SRZZPIQSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.36, ALogP 2.47, HBA 7, HBD 0, PSA 74.3, QED 0.53
Compound (SMILES): Cn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(F)ccc21
InChIKey: XDBYVEISTJXBQN-HTXNQAPBSA-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 378.45, ALogP 2.67, HBA 5, HBD 0, PSA 68.5, QED 0.7
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2nn(C)cc2Cl)cc1CN1CCOCC1
InChIKey: MGSRFOIMAFWMOE-JMIUGGIZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.86, ALogP 1.68, HBA 7, HBD 1, PSA 80.98, QED 0.6
Compound (SMILES): Cc1nc(N/N=C/c2ccccc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIKey: ALXNYSQQGUBFOT-DEDYPNTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.39, ALogP 3.91, HBA 7, HBD 1, PSA 96.55, QED 0.41
Compound (SMILES): COc1cccc(/C=N/c2nc3ccccc3n2C)c1O
InChIKey: UHQXCGQLXMEZFI-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 3.04, HBA 5, HBD 1, PSA 59.64, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc2ncccc2c1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: RJBZFBBZIRVPIA-CVKSISIWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.49, ALogP 5.28, HBA 5, HBD 1, PSA 67.24, QED 0.33
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)c1
InChIKey: GFPSTKVPJJHRGW-AUEPDCJTSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 459.91, ALogP 3.15, HBA 7, HBD 2, PSA 109.99, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)c(OC)c1OC
InChIKey: ZFSCKBHLUILGCT-LICLKQGHSA-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 287.32, ALogP 2.55, HBA 6, HBD 1, PSA 64.97, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OCC)cc3)nnn2-c2nonc2N)cc1
InChIKey: PGMUBVHBLVNEIH-AFUMVMLFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.5, ALogP 2.85, HBA 11, HBD 2, PSA 155.57, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C1\CCc2ccccc21
InChIKey: YHFOOEZWVLLHPT-DTQAZKPQSA-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 267.29, ALogP 3.36, HBA 4, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): Cl.O=S1(=O)N=C(N(CCO)/N=C/c2ccncc2)c2ccccc21
InChIKey: BUEXNKHZVPJUTI-SJDTYFKWSA-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 330.37, ALogP 0.86, HBA 6, HBD 1, PSA 95.22, QED 0.66
Compound (SMILES): CCOc1ccc(/C=N/n2cnnc2)cc1
InChIKey: NOXFVNDTPNQUDJ-VGOFMYFVSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 216.24, ALogP 1.56, HBA 5, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccccc2)c1)c1ccccc1
InChIKey: NLZPQJKGVNXTCV-WZGDJCGDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.46, ALogP 4.68, HBA 4, HBD 2, PSA 65.85, QED 0.49
Compound (SMILES): COc1cccc(C(=O)N/N=c2\sc3ccccc3n2C)c1
InChIKey: CEMDDVRYOASWAE-VLGSPTGOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 2.49, HBA 5, HBD 1, PSA 55.62, QED 0.76
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QXUJXBSHQRZDJV-PDXPPKRMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 591.66, ALogP 2.71, HBA 13, HBD 0, PSA 152.15, QED 0.17