lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)c2cccs2)cc1
InChIKey: WWBRQQGRMCJFJV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.49, ALogP 5.47, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1nnnn12
InChIKey: ZWCDNRRJJHQTGV-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 256.27, ALogP 0.51, HBA 7, HBD 0, PSA 68.44, QED 0.63
Compound (SMILES): CCOC(=O)CNc1ncc(C(F)(F)F)cc1Cl
InChIKey: OYEGHBUYBPRZRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.65, ALogP 2.73, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIKey: CKIXYUNCJXKZAF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.43, ALogP 2.03, HBA 4, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: XXZRGQBDDYNHKS-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.75, ALogP 3.47, HBA 4, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): CC(C)C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: OKUFGBZSOSYELA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.58, ALogP 2.67, HBA 5, HBD 2, PSA 108.72, QED 0.57
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1C
InChIKey: DTRXTLSLMZNMDD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 3.9, HBA 4, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2nc(S)nn2C1c1ccc(Cl)cc1
InChIKey: MYXIFMGRGBNXHJ-QBFSEMIESA-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 350.83, ALogP 3.72, HBA 7, HBD 2, PSA 72.53, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: XVEAMGYJTDHWLD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.55, ALogP 2.44, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCCCC2)no1
InChIKey: MAKVLRFQPWYZMX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.86, ALogP 4.32, HBA 5, HBD 0, PSA 64.8, QED 0.77
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)OC1CCCCC1=O
InChIKey: JSWWHAGOIVJZRE-CMDGGOBGSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 289.29, ALogP 2.66, HBA 5, HBD 0, PSA 86.51, QED 0.37
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1
InChIKey: NXUFLCBISRVMAG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.02, ALogP 4.03, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(OC)c1
InChIKey: PPXIXCYNEGJPHF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 3.19, HBA 5, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc(Cl)cc1)Cc1ccco1
InChIKey: VZECFOSRHIJDMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.76, ALogP 4.37, HBA 3, HBD 0, PSA 46.59, QED 0.7
Compound (SMILES): O=c1nc(/C=C/c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: WSKZTJJYLBILTO-SOFGYWHQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.27, ALogP 2.77, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1
InChIKey: AKKHSCHUDQWGTF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.42, ALogP 1.99, HBA 3, HBD 1, PSA 55.89, QED 0.91
Compound (SMILES): Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1
InChIKey: DSMFVRRFGJORGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.5, HBA 6, HBD 0, PSA 70.15, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2Br)c1
InChIKey: XBNGHBSGKPMKTD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.17, ALogP 4.1, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1
InChIKey: BMABBSQVCNNHIU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.91, ALogP 3.36, HBA 5, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CS(=O)(=O)NCCn1ccc2ccccc21
InChIKey: RDGIFRYWAOPXEZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.31, ALogP 1.19, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCc1ccco1
InChIKey: QHUNOSOLULDOGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: SVVHBNMRZYXOEU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.49, ALogP 2.92, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl
InChIKey: JBDBDAIFJBSGGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.79, ALogP 3.86, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): CC1CN(C(=S)NC(=O)c2ccccc2)CC(C)O1
InChIKey: CPWDRGYZLFDKIL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.38, ALogP 1.81, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WHXCHRBROARPJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.49, ALogP 2.84, HBA 5, HBD 1, PSA 78.41, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIKey: JONMMBICRIQROQ-QHELBMECSA-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 484.94, ALogP 2.72, HBA 6, HBD 2, PSA 123.32, QED 0.63
Compound (SMILES): COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1
InChIKey: HMMUUODVUCKTAH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 322.41, ALogP 2.99, HBA 4, HBD 1, PSA 44.39, QED 0.81
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)c1ccco1)c1ccccc1
InChIKey: PFSNGPDENSYBKM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 4.02, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(SC3CCOC3=O)n2C2CCCCC2)cc1OC
InChIKey: WCSBASQEHOIGKE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.5, ALogP 3.88, HBA 8, HBD 0, PSA 75.47, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1
InChIKey: IURWKICSKIYZJD-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 429.48, ALogP 2.32, HBA 7, HBD 1, PSA 113.51, QED 0.62
Compound (SMILES): CCCC(=O)N(CCN1CCOCC1)c1nc2c(C)cccc2s1.Cl
InChIKey: ROILQTOAJXPCPO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.48, ALogP 3.07, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIKey: BJEGVOQCLGEYOM-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 432.53, ALogP 2.52, HBA 10, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: TWWIDNZFVMYJSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.6, ALogP 2.7, HBA 7, HBD 3, PSA 140.64, QED 0.48
Compound (SMILES): COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1
InChIKey: DJOWZEUULNRNOH-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 440.93, ALogP 4.34, HBA 6, HBD 2, PSA 79.62, QED 0.6
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(O)c2)N1O
InChIKey: KSGSHRAZEGUTGH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.26, ALogP 2.35, HBA 4, HBD 3, PSA 72.8, QED 0.68
Compound (SMILES): C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc(-c2ccccc2)cs1
InChIKey: JCIVNYNONXFQPG-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 482.63, ALogP 3.58, HBA 6, HBD 0, PSA 73.82, QED 0.48
Compound (SMILES): CN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: VIVCAVMKYXPBHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.49, ALogP 1.92, HBA 7, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIKey: ZBBDKQDXMNTVJM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.41, ALogP 3.74, HBA 5, HBD 0, PSA 49.69, QED 0.73
Compound (SMILES): C#CC(C)(CC)NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: FKFCWFJQXZJUTE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.34, ALogP 3.16, HBA 4, HBD 1, PSA 59.29, QED 0.86
Compound (SMILES): CCNCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: YACYERLLOAKNEZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.34, ALogP 1.07, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2
InChIKey: ZGZIPOSMYCESCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 2.19, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1ncn(-c2ccc(C(=O)Oc3ccccc3)cn2)n1
InChIKey: ZSILXSCVEFUHGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.29, ALogP 2.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2/C=Cc3ccccc3N2CC)SC1=S
InChIKey: XYFDXAHWUKUJQT-QKMFDWEGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.54, ALogP 4.97, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3c[nH]nc3-c3ccc(F)cc3F)CC2)c1
InChIKey: CALBIKUWJJOBSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.44, ALogP 3.32, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): Oc1c(N=Nc2ccccc2)sc2ccccc12
InChIKey: NINPOLKSNFCLDI-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.31, ALogP 5.02, HBA 4, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): CCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: RMHMLJNDSPOCBB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 310.42, ALogP 2, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(N1CCNCC1)N1CCOCC1
InChIKey: QRFWUPFGDJAVNO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 199.25, ALogP -0.66, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: LVEZEKXRACCOLZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.37, ALogP 4.16, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1
InChIKey: QJNWXIBOFMZBEZ-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 392.37, ALogP 2.65, HBA 7, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): O=C1CC(c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: AKKRFOUSRNAOTL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.37, ALogP 2.39, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)NC1=S
InChIKey: FQJNSPDZSOQOJQ-GQCTYLIASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.77, ALogP 1.66, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(NC(=O)OCC)NC(=O)OCC)cc1
InChIKey: AXDVWLNNYYKALN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.4, ALogP 3.36, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIKey: HCMHOODKJMABBU-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 511.94, ALogP 4.4, HBA 6, HBD 2, PSA 107.82, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WEMJSDFAPHPUEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.89, ALogP 3.94, HBA 6, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1
InChIKey: INAZRYFUFYCEAH-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 317.4, ALogP 2.45, HBA 7, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)NC1CC1
InChIKey: IEZJWUFIQFNBGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 0.92, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1c2ccccc2Oc2ccccc21
InChIKey: ZSHXUZHGBWGPRW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.45, ALogP 5.08, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1
InChIKey: CHNSSRQLDXWSPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.33, ALogP 1.94, HBA 7, HBD 1, PSA 86.11, QED 0.87
Compound (SMILES): CCc1c(C(=O)NCc2cnn(C)c2)csc1C
InChIKey: RKMVKCGGUAHNCB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.37, ALogP 2.28, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Clc1ccc2nc(CSc3nnc4ccccn34)cn2c1
InChIKey: XJCDEXFLMKCIBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.79, ALogP 3.32, HBA 6, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1C1CCCCC1
InChIKey: YRQIYFXJRPYZPN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 2.35, HBA 5, HBD 1, PSA 85.34, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: YSUAFCSMZSCLRM-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 421.45, ALogP 4.04, HBA 7, HBD 2, PSA 99.82, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1cccnc1NCCc1ccccc1
InChIKey: OCMHLSJADDUPEG-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 317.39, ALogP 3.99, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CCCCNC(=O)OCC(CC)NC(=O)OC(C)C
InChIKey: ZVMFHQAWQKAMSD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 2.43, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: IGDPWVZLHXFMNY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.39, ALogP 4.01, HBA 5, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CC1
InChIKey: CAHYAQGKGGCAIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.27, ALogP 2.15, HBA 5, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN=C(S)Nc2ccc(Cl)cc2)cc1
InChIKey: QRJKLUZVWNTEEP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 359.88, ALogP 4.18, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: UPWZLPYIDAQNNH-ZYZRXSCRSA-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 478.55, ALogP 2.81, HBA 7, HBD 2, PSA 111.43, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: XFPKYFMNRUXDOP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 3.11, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Sc1ccccc1
InChIKey: QKIRCTNYPSQZGI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 506.61, ALogP 4.45, HBA 6, HBD 2, PSA 101.57, QED 0.33
Compound (SMILES): CCOC(=O)COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1
InChIKey: MKUJMKPCXBHENQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.41, ALogP 3.02, HBA 8, HBD 0, PSA 87.61, QED 0.42
Compound (SMILES): CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
InChIKey: QOXYGLLNVGFXJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.5, ALogP 5.78, HBA 5, HBD 1, PSA 77.77, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)o1
InChIKey: XLKGQMJRHGUPSS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.49, ALogP 2.64, HBA 5, HBD 1, PSA 84.55, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)NCc2ccccc2)cc1
InChIKey: BDFGAYSJHXBRRO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.33, ALogP 2.99, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1
InChIKey: KIZGKKTWCCXTRD-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 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: SIJHCFMTFGFHOB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 20188.09 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 3.56, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccs1
InChIKey: WLKIXCIDAIQLDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.33, ALogP 5.11, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1C
InChIKey: CXCVEMLXJQLQQL-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 303.38, ALogP 3.33, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
InChIKey: OOAPYKLARLJPAY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.42, ALogP 2.98, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): COCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIKey: YYYOVLVFXFDHMA-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.84, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): Cc1c(NC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: MBBPRSMFNWFNDZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.23, ALogP 3.44, HBA 5, HBD 1, PSA 68.92, QED 0.71
Compound (SMILES): COC(=O)c1sc(OC)cc1OCc1ccc(C)cc1
InChIKey: BBYYTESCDJZNAO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.36, ALogP 3.43, HBA 5, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)n2)c1
InChIKey: AQPGUDBNBRREGN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.58, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NC(=O)NCc1ccco1
InChIKey: RJALOEQNIKPQJB-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 424.39, ALogP 3.05, HBA 8, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): CC1=CC(C)C(COC(N)=O)(COC(N)=O)C(C)C1
InChIKey: XEEHTKGDCJESKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 1.79, HBA 4, HBD 2, PSA 104.64, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)o1
InChIKey: VAMKSKNLTHOIGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.46, ALogP 3.3, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCOCC1
InChIKey: YCGAYXDTUJYZAH-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 412.29, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CCC(C)[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O
InChIKey: MFVFNKQIPPVICN-LGTGAQBVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.46, ALogP 3.71, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1CC
InChIKey: OVPNFVBVVFICSV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.4, ALogP 2.63, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2ccccc2F)c(=O)[nH]c1=O
InChIKey: CNKDYALOBNPGPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.38, ALogP 0.96, HBA 6, HBD 2, PSA 110.42, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1
InChIKey: SDKCVLKTRLFWIV-YBEGLDIGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 2.34, HBA 7, HBD 2, PSA 127.92, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C)nc2n1
InChIKey: NLBFOTVMWLBIDC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.44, ALogP 2.2, HBA 6, HBD 0, PSA 49.56, QED 0.85