lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(F)cc1
InChIKey: GZQQZMYWEQPQAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.84, ALogP 5.73, HBA 4, HBD 0, PSA 56.26, QED 0.31
Compound (SMILES): CCCCCCCCCOC[n+]1cn(Cc2ccccc2)c2ccccc21.[Cl-]
InChIKey: VHABQFXNJVGANJ-UHFFFAOYSA-M
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 365.54, ALogP 5.7, HBA 2, HBD 0, PSA 18.04, QED 0.3
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2)c2ccc(C)o2)cc1OC
InChIKey: DZKQXBCFMAHJOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.82, ALogP 5.44, HBA 3, HBD 0, PSA 31.6, QED 0.62
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIKey: UFKWATXJRWSZTO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.26, ALogP 4.07, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChIKey: DENWJGKPZTWWGM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.4, ALogP 1.92, HBA 5, HBD 1, PSA 82.85, QED 0.88
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccc3F)CC1)cn2C
InChIKey: LSUABIIJFMAJOB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 540.66, ALogP 3.59, HBA 6, HBD 0, PSA 82.93, QED 0.49
Compound (SMILES): COc1cccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIKey: LXHOEOULRHINSZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.92, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): CSc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)ccc1C
InChIKey: ZMUCDLNRFKEXBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.52, ALogP 3.73, HBA 7, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCc3cccc(F)c3)nn2)s1
InChIKey: LQWKFBKOUFQCBS-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.44, ALogP 4.65, HBA 5, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): CCCCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: FJDSKLLZOWFKRX-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 465.56, ALogP 2.19, HBA 8, HBD 3, PSA 149.32, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(-c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c1
InChIKey: JVVOPCLNABTRSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.43, ALogP 5.71, HBA 5, HBD 1, PSA 55.11, QED 0.47
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: XDLKIOLISZKPSQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): COc1nc(C)nc2c1sc(=S)n2C
InChIKey: XENJZEYRDHAGQT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.31, ALogP 2.08, HBA 6, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21
InChIKey: DAJDMRZCODRJLG-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 = 7450.97 nM (pChEMBL 5.130000114440918)
Descriptors: MW 335.36, ALogP -0.1, HBA 8, HBD 1, PSA 96.78, QED 0.62
Compound (SMILES): CN1N=C2c3ccccc3CCC2C1c1ccc(F)cc1
InChIKey: AZAOLKIXRBAKQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.35, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CCc1cccc(CC)c1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1
InChIKey: BXRNNFRHQDMXKC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.6, ALogP 2.41, HBA 11, HBD 1, PSA 130.69, QED 0.29
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3ccccc3Cl)o2)cc1
InChIKey: OPUNGWHGAXWULR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.01, ALogP 5.08, HBA 4, HBD 1, PSA 65.3, QED 0.37
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: OPJRHTHOFZZQTJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 441.9, ALogP 4.01, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: CLEXVEGRJDPYRI-BJMVGYQFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.8, ALogP 3.36, HBA 4, HBD 1, PSA 92.55, QED 0.48
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1
InChIKey: VTVWWFXIOXQZEG-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 350.42, ALogP 3.23, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): Cc1cc2nc(C)n3c4ccccc4nc3n2n1
InChIKey: MDOVTGYACZMLDF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.27, ALogP 2.15, HBA 5, HBD 0, PSA 47.49, QED 0.47
Compound (SMILES): CC1(C)NC(=O)N(CCOCCOc2ccccc2)C1=O
InChIKey: NFMUMXCGIBNXCM-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 292.33, ALogP 1.41, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: RSHBOLUABUWMDR-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. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.54, ALogP 3.77, HBA 6, HBD 2, PSA 108.72, QED 0.5
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(F)cc3)sc2n1
InChIKey: RQJGWRSDOVIJRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.51, ALogP 3.47, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1
InChIKey: PBBRCYKMOTVGQW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.95, ALogP 2.02, HBA 6, HBD 1, PSA 109.85, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccco1
InChIKey: JCXYWLZINRQWBM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.47, ALogP 2.22, HBA 5, HBD 2, PSA 97.64, QED 0.7
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O
InChIKey: LXVKSAIDOROCLX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.44, ALogP 1.44, HBA 6, HBD 2, PSA 110.42, QED 0.76
Compound (SMILES): COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC
InChIKey: SWAQRPVESYNOQG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.49, ALogP 4.79, HBA 6, HBD 1, PSA 56.25, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl
InChIKey: IXHHZWGXDQADMO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.54, ALogP 3.82, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCSP1(=S)N=C(N2CCOCC2)C(C#N)=C2CCCN21
InChIKey: BHOUPMVHNDQKEU-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 342.43, ALogP 2.58, HBA 5, HBD 0, PSA 51.86, QED 0.72
Compound (SMILES): CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1
InChIKey: CKSBEIOUHYBMRK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.48, ALogP 4.13, HBA 5, HBD 1, PSA 63.3, QED 0.7
Compound (SMILES): COc1ccc(-c2c(Sc3ccc(Br)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: YCEAPYIKYVSHBX-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 473.41, ALogP 7.17, HBA 4, HBD 0, PSA 41.52, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)cc1
InChIKey: XNZLEKHCMUAYQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.48, ALogP 2.2, HBA 6, HBD 1, PSA 96.65, QED 0.69
Compound (SMILES): CCCCCCc1nc(C(N)=O)c2nc(O)n(-c3ccc(OC)cc3OC)c2n1
InChIKey: GCUAFYTVPHDLNY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.45, ALogP 2.76, HBA 8, HBD 2, PSA 125.38, QED 0.53
Compound (SMILES): CCc1n[nH]c(SCc2ccc(Cl)cc2)n1
InChIKey: AGEYHEDEFXPWOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 253.76, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C
InChIKey: WPMZPAJOIYHKGD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.36, ALogP 1.29, HBA 6, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIKey: GAYUMESDYMESFG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.41, ALogP 1.73, HBA 5, HBD 4, PSA 133.47, QED 0.59
Compound (SMILES): CCCCCCc1nnc(NC(=O)c2ccco2)s1
InChIKey: PMDROYQTVCQGFK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.37, ALogP 3.51, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: IULRODKCQSMDGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 381.48, ALogP 2.35, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1ccc(C2(NC(C)=O)CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: JDBCGGXUSFJOMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.39, ALogP 2.56, HBA 4, HBD 1, PSA 71.78, QED 0.93
Compound (SMILES): Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-]
InChIKey: USUHRPAJSWNTRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.29, ALogP 0.97, HBA 5, HBD 0, PSA 71.06, QED 0.53
Compound (SMILES): SC1=NCCOCCN=C(S)NCCOCCOCCOCCN1
InChIKey: RHQGMBHPBDHWGY-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.54, ALogP -0.18, HBA 8, HBD 4, PSA 85.7, QED 0.44
Compound (SMILES): Cc1nc2cc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)ccc2s1
InChIKey: GWRCDBAKDMWAFP-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 404.52, ALogP 5.06, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1
InChIKey: VLXHRLBSAJRACM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.34, ALogP 2.34, HBA 4, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3scc(-c4ccc(OC)c(OC)c4)c3c(=O)o2)cc1
InChIKey: SCXYXXRLDKCPNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 4.61, HBA 7, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1
InChIKey: HDKVXWHMOXHTQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.51, ALogP 4.59, HBA 7, HBD 1, PSA 101.26, QED 0.54
Compound (SMILES): C#CC[N+](C)(C)CC#Cc1ccccc1.[Br-]
InChIKey: KCHKASXFEHWQQL-UHFFFAOYSA-M
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 198.29, ALogP 1.75, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1
InChIKey: BMILGQYDSCESRK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.41, ALogP 2.69, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(N)=O)nc2n1CCC2
InChIKey: JODOECXGXMBMQC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.25, ALogP 0.5, HBA 5, HBD 2, PSA 99.24, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1
InChIKey: LBWDZOZVOIUJPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1
InChIKey: KEAPUMMMAWOBNM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.45, ALogP 3.69, HBA 7, HBD 1, PSA 82.18, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)NCCO2
InChIKey: VKWQSTIJYWQSAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 149.19, ALogP 1.8, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCOc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(OC)cc4)c23)CC1
InChIKey: ULTXJTNKVGFZMJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.58, ALogP 5.09, HBA 7, HBD 0, PSA 50.72, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1
InChIKey: MGMYFQQEFNSJHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.5, ALogP 2.04, HBA 7, HBD 1, PSA 111.24, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: BVMMFAAJERBTHK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.31, ALogP 1.73, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O
InChIKey: UUSAFKPFGBXHGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.64, ALogP 3.16, HBA 6, HBD 2, PSA 121.5, QED 0.55
Compound (SMILES): CC(=O)OC1C=C[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: GODATXYKWYGJRN-RVSBZHOXSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 510.63, ALogP 5.71, HBA 7, HBD 0, PSA 92.04, QED 0.29
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: OVLGWYCLMFOZST-HMAPJEAMSA-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 525.68, ALogP 4.33, HBA 8, HBD 0, PSA 81.5, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WTWDHTMEWNWFHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.92, ALogP 3.47, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2
InChIKey: RMBQPYVKNLJLID-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.81, ALogP 3.34, HBA 5, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)c2c1.Cl
InChIKey: YQUDPYNVQSVGDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.51, ALogP 3.55, HBA 4, HBD 3, PSA 88.67, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: RXGUNSHIFXGCAM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.89, ALogP 3.88, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): CCN1CCSc2ccc(C(=O)NC(C)c3ccccc3)cc21
InChIKey: FJSNPZHVXJHWHW-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 326.47, ALogP 4.11, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCn1c(/C=C/c2cc(Br)ccc2O)nc2ccccc2c1=O
InChIKey: KQAOKFBKVJSZRN-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.23, ALogP 4.05, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1S(=O)(=O)N(C)C
InChIKey: WAAIQSJNBZCLAD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.49, ALogP 2.03, HBA 6, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1
InChIKey: ULYSGYDBUUCTIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.55, ALogP 5.04, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(c3nc4ccc(C)cc4n4nnnc34)CC2)c(C)c1
InChIKey: QPIJAWHPKJJAPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.46, ALogP 2.92, HBA 7, HBD 0, PSA 62.45, QED 0.54
Compound (SMILES): COc1cccc2c(C)c(C(=O)O)[nH]c12
InChIKey: SNDRJHVKDDIAPY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2806.12 nM (pChEMBL 5.550000190734863)
Descriptors: MW 205.21, ALogP 2.18, HBA 2, HBD 2, PSA 62.32, QED 0.79
Compound (SMILES): CC1(C)COCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WBDMUARYROKMNO-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 274.15, ALogP 3.2, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CSC3(C)CCC(=O)N23)c1
InChIKey: GYZIGTOZHMKJTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.66, ALogP 2.71, HBA 6, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)c2ccccc21
InChIKey: VFYSVXJTMNXBBX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.89, ALogP 5.13, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIKey: OMLDKIKOFZCDOX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.58, ALogP 4.98, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(F)c2)c1)c1ccccc1
InChIKey: JIXAVKHNSWAKPX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1cccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIKey: XHOYPAKCFYMKRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.34, ALogP 2.83, HBA 9, HBD 1, PSA 155.32, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1
InChIKey: CVWLYOZBDKKKGS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.46, ALogP 3.1, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1CC2.O=C(O)C(=O)O
InChIKey: JLCDLYTZZKPZEI-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 422.53, ALogP 4.25, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)C(C)(C)C)nn3CC(C)C
InChIKey: NVKPUIUQUNVJJH-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KXXFPDNKSPNSMV-KBPBESRZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.19, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CCNc1c([N+](=O)[O-])ncn1C
InChIKey: SEAFFHBOQTYLPC-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 170.17, ALogP 0.76, HBA 5, HBD 1, PSA 72.99, QED 0.54
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: PXOBDYINZVHICU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.25, ALogP 2.09, HBA 5, HBD 0, PSA 65.49, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)n3nc(-c4ccc(OC)cc4)nc3c3ccccc32)cc1
InChIKey: LXNMJMCGYVDZBQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.5, ALogP 3.04, HBA 8, HBD 1, PSA 99.75, QED 0.39
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: LJAOIPHWHADPJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.52, ALogP 4.39, HBA 7, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3C2)c1
InChIKey: IULBNVXXQDEHIA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12
InChIKey: WBTCERKLDKQMFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2NCc2cccnc2)cc1
InChIKey: PRGFTBVAQIWADY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.51, ALogP 4.55, HBA 7, HBD 1, PSA 85.09, QED 0.5
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)Cc1ccccc1
InChIKey: UCABRXLQAYZZPZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.58, ALogP 4.69, HBA 4, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
InChIKey: BNHBWNCPVUXJFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 2.77, HBA 6, HBD 0, PSA 72.21, QED 0.62