lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl
InChIKey: WQWLFQYLWHIPHJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.71, ALogP 4.36, HBA 5, HBD 2, PSA 120.95, QED 0.42
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)C(S)=Nc3cccc(C)c3)cc2c1
InChIKey: ZTVFWZVFHFJZIF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.6, ALogP 5.94, HBA 5, HBD 2, PSA 57.95, QED 0.22
Compound (SMILES): COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(O)nc2cc1OC
InChIKey: FCXCCTDEFSJNRP-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 421.5, ALogP 4.93, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCO)cc(=O)oc2c1C
InChIKey: AFXFBLLMQINSEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.51, ALogP 3.79, HBA 7, HBD 1, PSA 85.33, QED 0.29
Compound (SMILES): COc1ccc(C(C#N)N(C(=O)CCCl)c2ccccc2C)cc1
InChIKey: ICDGBMNRPFYTAE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.83, ALogP 4.23, HBA 3, HBD 0, PSA 53.33, QED 0.74
Compound (SMILES): NC(=O)c1ccc(N=Nc2c(O)nc3ccccc3c2O)cc1
InChIKey: AEQNIXBGGHIRSF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.3, ALogP 3.16, HBA 6, HBD 3, PSA 121.16, QED 0.64
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)s1
InChIKey: SKJVFUIUEWSROH-ZRDIBKRKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.97, ALogP 4.35, HBA 9, HBD 2, PSA 127.08, QED 0.28
Compound (SMILES): COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12
InChIKey: CEBIYJKNYVGOPH-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 454.48, ALogP 1.93, HBA 8, HBD 1, PSA 105.09, QED 0.47
Compound (SMILES): c1nc2sc3c(c2c2nnnn12)CCCC3
InChIKey: YLSZEAJBPAOIRD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 63222 nM (pChEMBL 4.199999809265137)
Descriptors: MW 231.28, ALogP 1.61, HBA 6, HBD 0, PSA 55.97, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: FFDKGYCYKGVPIT-ZLNRFVROSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.43, ALogP 4.06, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): Cc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: USKQHOISYIBLIL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: LPWUFYBASCWVCI-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 263.35, ALogP 1.83, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)C1CCCCC1
InChIKey: GKIKUMZOJQVNMW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 2.59, HBA 5, HBD 0, PSA 59.61, QED 0.72
Compound (SMILES): COCCCN=C(S)NN=C(S)Nc1cccc(Cl)c1
InChIKey: HJIRQKVLQQRQDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.88, ALogP 2.86, HBA 3, HBD 4, PSA 58.01, QED 0.21
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O
InChIKey: AXYLTNPCAFBKLI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.3, ALogP 1.38, HBA 3, HBD 1, PSA 73.48, QED 0.85
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cnccn2)c(Br)c1
InChIKey: AQQKKKPJWZKAQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.23, ALogP 3.08, HBA 6, HBD 1, PSA 56.49, QED 0.72
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCc4ccccc4C3)=C2)cc1OC
InChIKey: FWFSILOOKUNEDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.51, ALogP 2.15, HBA 5, HBD 0, PSA 88.51, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCn1cccc1)OCO2
InChIKey: GCCOAOUKXQHTMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.31, ALogP 2.45, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): Cl.Cn1sccc1=O
InChIKey: SJXPQSRCFCPWQQ-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 115.16, ALogP 0.45, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): Oc1c(C(c2ccco2)N2CCC3(CC2)OCCO3)sc2ncnn12
InChIKey: JRAVLTMEUUWOEH-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 362.41, ALogP 2.02, HBA 9, HBD 1, PSA 85.26, QED 0.76
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1)c1ccccn1
InChIKey: OMZWTODOFKMVCE-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 321.34, ALogP 2.69, HBA 5, HBD 2, PSA 84.3, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(F)cc2)o1
InChIKey: TWJRBPVFXFCRNI-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 230.24, ALogP 3.62, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=C1N=C(Nc2ccc3ccccc3c2)S/C1=C/c1ccco1
InChIKey: QOGUPQXCUZQZSV-LFIBNONCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.37, ALogP 4.52, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): CCn1ccc2c(OCC(=O)Nc3ccc(C)c(Cl)c3)cccc2c1=O
InChIKey: JJLWZZSCODHFRU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.84, ALogP 4, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1ccc(CN(C)CCc2ccccn2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: BZCUCCBJSWTHSM-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. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.4, ALogP 2.78, HBA 5, HBD 0, PSA 43.82, QED 0.75
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1
InChIKey: WKZROCNYVBTGDA-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 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1ccc(-c2cnc3c(Cl)c(C)nn3c2)cc1
InChIKey: XZMYIHBAXDNGDX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 257.72, ALogP 3.67, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1OC
InChIKey: XMHKNVSRQRXIGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.46, ALogP 4.71, HBA 5, HBD 1, PSA 48.31, QED 0.51
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)Nc1ccncc1
InChIKey: GSRWLRFSCHYKJZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 10388 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.21, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIKey: TWHDANXBCWCHBY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.37, ALogP 4.37, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)C1CCCCC1
InChIKey: NSNWNNFDHSKUDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.53, ALogP 3.16, HBA 6, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C)no2)c1C#N
InChIKey: HMCBGXYFLYODIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.33, ALogP 3.04, HBA 5, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: RFZSTDNNWWRUEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.41, ALogP 0.53, HBA 6, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RUETVLNXAGWCDS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.67, ALogP 3.28, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1
InChIKey: NJLNRCAVUYXDCQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.47, ALogP 2.25, HBA 7, HBD 1, PSA 88.24, QED 0.75
Compound (SMILES): CC(=O)Cn1ncc(Br)c(Br)c1=O
InChIKey: YYYVQCCXLKZCEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.95, ALogP 1.36, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccccc21
InChIKey: QKYCUOJWSHYPPQ-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.57, ALogP 6.61, HBA 3, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: XRNLDUMKKYMNCR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.52, ALogP 5.59, HBA 5, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1=O
InChIKey: HCOPBYIHQLRUPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.24, ALogP 2.05, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C(C#N)=C(N)O2
InChIKey: YJZUXNNUNGPHRU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.47, ALogP 2.42, HBA 8, HBD 2, PSA 135.72, QED 0.72
Compound (SMILES): COc1cc(-c2nc3nc(C)cc(C)n3c2Nc2ccc(Cl)cc2)ccc1O
InChIKey: AVABMBLOEJNWII-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 394.86, ALogP 5.12, HBA 6, HBD 2, PSA 71.68, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: VDSJFJQZLJJUMG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 412.31, ALogP 3.65, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccc3ccccc23)C2=C1CC(c1ccccc1)CC2=O
InChIKey: BRDWSRHFGGHGAV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 4.81, HBA 5, HBD 1, PSA 73.36, QED 0.64
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1
InChIKey: YFOBXIFGQIGNEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.35, ALogP 1.71, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: KBIHVTZQIIEKER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 2.55, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): COc1ccc(OC)c(Nc2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: ZYDRBQYKLFLDOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 3.49, HBA 6, HBD 2, PSA 82.29, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HBWZDUDIAVOLHM-KURKYZTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N4CCN(C)CC4)c3c2)c1
InChIKey: RXRXEFAPXITLEV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): COC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: WHDVKHSAOXGSQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 4.8, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): c1nc(NCC2CCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: ADJWQFUAOONPHD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.39, ALogP 3.47, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1Cl
InChIKey: CFLBMEFQQCBBSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.95, ALogP 5.35, HBA 4, HBD 1, PSA 68.17, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1
InChIKey: IELQRTRXKQECIJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.51, ALogP 4.95, HBA 5, HBD 2, PSA 97.12, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: NTLUXFCBPBWONP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.32, ALogP 3.32, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1cc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCC(C)C3)c2cc1OC
InChIKey: WQGVUKRBQGWISX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.54, ALogP 4.32, HBA 6, HBD 0, PSA 68.73, QED 0.61
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: DVOTXFBKRRSPRG-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.35, ALogP 3.34, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: YSGZNTAIOLDLSA-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.16, HBA 3, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): COc1ccc(CNc2oc(COc3cccc(C)c3)nc2C#N)cc1
InChIKey: HZAGYMWNLCSQDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 80.31, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cccn2Cc2cccc(C)c2)cc1Cl
InChIKey: HHEGQVJLSFKBHP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.92, ALogP 3.99, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): COCCNc1ncnc2ccc(-c3cccnc3)cc12
InChIKey: IKFPELYWEBHNHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.75, HBA 5, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): CNC(C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1
InChIKey: SXIXYPDTTJTKQP-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  24340 nM (pChEMBL 4.613999843597412)
Descriptors: MW 307.35, ALogP 2.91, HBA 4, HBD 1, PSA 51.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1
InChIKey: KRUUMMGRGVVQOX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.41, ALogP 1.25, HBA 5, HBD 2, PSA 115.04, QED 0.71
Compound (SMILES): CCCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21
InChIKey: DLUITLNBLNHOKX-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.71, ALogP 5.39, HBA 5, HBD 1, PSA 57.28, QED 0.42
Compound (SMILES): CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JUQUONHYJFAPCT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.07, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: IXHDNZKSQDEGGB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Summary. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.43, ALogP 3.83, HBA 6, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(OC)c(F)c4)c3)cc(=O)oc2c1
InChIKey: RNXDVGMBHNJTQM-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 406.41, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.42
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: JSVOXPWUQZGBSV-DHLQSACDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.5, ALogP 1.73, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): CCC(C)Sc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: FYGPBRJJHQKZOE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7583 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.6, ALogP 6.65, HBA 5, HBD 1, PSA 38.56, QED 0.44
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: HDNYWUOXTNUXMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.43, ALogP 4.8, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): O=C1CCSC2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccccc1
InChIKey: NXXJDQWYDPWFCC-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 418.49, ALogP 4.7, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3Cl)ncn2)cn1
InChIKey: GXKLXYJISCFVFH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.78, ALogP 3.51, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(NCCN2CCOCC2)cc2cccnc12
InChIKey: LJPOLKXOTZIITO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.34, ALogP 1.68, HBA 5, HBD 2, PSA 57.62, QED 0.89
Compound (SMILES): Cc1ccc2[nH]cc(C(c3ccccc3)c3cccs3)c2c1
InChIKey: HZNAVMMVYDRKEB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.43, ALogP 5.72, HBA 1, HBD 1, PSA 15.79, QED 0.5
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(-c2cc(O)c3ncccc3c2)cc1)N1CCNCC1
InChIKey: YSYQFIDNORCTCU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.39, ALogP 2.65, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): CCOC(=O)c1c(Nc2ccc(OC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: RSUVJXMLKQOTQU-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. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.49, ALogP 5.74, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: AXKOGAYNBYGISH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.45, ALogP 1.3, HBA 8, HBD 0, PSA 76.38, QED 0.68
Compound (SMILES): CC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: AHIBHEZBMMLLAZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.52, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C1CC[C@@H]2C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: LBGLGTAQLROFTM-PAHCNOFYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 610.85, ALogP 5.21, HBA 8, HBD 0, PSA 72.88, QED 0.41
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: HDXNAHDUIZMOSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.94, ALogP 4.18, HBA 5, HBD 1, PSA 97.38, QED 0.57
Compound (SMILES): CNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: DTDWNBUIFVLBMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 303.29, ALogP 4.36, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: ZIMKLYLAHZQVBX-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.55, ALogP 5.43, HBA 6, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): COc1cccc(Nc2nnc(-c3cc4ccc(O)cc4oc3=O)s2)c1
InChIKey: BJBZHTMGIGGEJP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.39, ALogP 3.77, HBA 8, HBD 2, PSA 97.48, QED 0.53
Compound (SMILES): CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: NOFOWWRHEPHDCY-BTJKTKAUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
InChIKey: LFSCNWNADRUBLS-IWIPYMOSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 656.82, ALogP 7.63, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)cc1
InChIKey: HBFHZBKWGOSRHX-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 391.44, ALogP 1.19, HBA 9, HBD 1, PSA 108.96, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)cc1
InChIKey: XQNZMHLRIGCAPQ-XFFZJAGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.39, ALogP 0.94, HBA 5, HBD 3, PSA 114.43, QED 0.56
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2cccc(O)c2)nc2sccn12
InChIKey: IPHXANNTNXEIIU-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.46, ALogP 5.38, HBA 5, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: XCCWABFERPAZOV-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.46, ALogP 4.06, HBA 8, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: AJGHPYBNSXECNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 4.25, HBA 6, HBD 0, PSA 60.62, QED 0.54
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: WDHPVDNEUOZONL-WKUXCIEASA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 493.55, ALogP 3.96, HBA 9, HBD 1, PSA 120.79, QED 0.38