lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2c(O)csc2c1
InChIKey: IKSIVAMIINQNBN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.25, ALogP 3.01, HBA 3, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1
InChIKey: VDRAXOJTWGVSPU-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 446.57, ALogP 2.65, HBA 5, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): NNC(=O)c1ccc2ccccc2n1
InChIKey: JTDPJYXDDYUJBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.2, ALogP 0.84, HBA 3, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): CCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIKey: HPNNLMPAPHQVSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.38, ALogP 3.22, HBA 5, HBD 2, PSA 67.79, QED 0.91
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: GEWBGEMWHVXRLS-RJGXRXQPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.52, ALogP 4.18, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCCC2)cc1
InChIKey: LQBXSWIVZGRLGB-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 276.29, ALogP 1.03, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): Br.CCCc1cc(-c2nc(-c3ccc(Br)cc3)cs2)ccn1
InChIKey: PUNNXDADVVAQPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.29, ALogP 5.59, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: FSNRDANMRLKUMZ-RIBPFEIKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.88, ALogP 5.64, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JAMBXNGZNZANBX-LHHUKBANSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 533.61, ALogP 5.72, HBA 2, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: DULJRAHNWCJXCR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.31, ALogP 2.38, HBA 4, HBD 1, PSA 76.11, QED 0.77
Compound (SMILES): CCCCCC1=C2CNC(CC(C)C)(C(=O)OC)C=C2C(C)C1=O
InChIKey: JTTZHWZIVOLECR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.47, ALogP 3.57, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc2ccccc2c1
InChIKey: DAGQVWSESBLJTA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.87, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): O=C(COc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1
InChIKey: SGFLUBXYDRAHSF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.36, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1ccccc1N1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O
InChIKey: DISVWDVTSGSKRN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.33, ALogP 3.35, HBA 4, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey: XXUOKOYLVBHBCG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.21, ALogP 2.08, HBA 5, HBD 1, PSA 97.51, QED 0.54
Compound (SMILES): COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: GDOQUJVIGLIHIZ-CCDWMCETSA-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 448.5, ALogP 3.65, HBA 3, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): Cc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1
InChIKey: KIEHGMVRXGSIJJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: XBJXNBYASPPRTL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.5, ALogP 2.46, HBA 7, HBD 2, PSA 101.48, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: YVZYNOFBMQWFAC-VAWYXSNFSA-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 280.33, ALogP 3.45, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: NKCBWJHXAIDTFF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.4, ALogP 2.63, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): O=C(Oc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2)c1ccc(Cl)cc1Cl
InChIKey: PREIJVXDCSNASS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.25, ALogP 4.75, HBA 4, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ZCUMQQKRIKUWST-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.96, ALogP 2.66, HBA 8, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): CCn1cc(C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: FVBKZRJAOOLSDQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 555.7, ALogP 3.96, HBA 7, HBD 1, PSA 106.94, QED 0.41
Compound (SMILES): CSc1nccn1CC(=O)Nc1ccc(F)cc1
InChIKey: UNAYJKADFPPVKJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 265.31, ALogP 2.38, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccccc1
InChIKey: SKEHUCFPSRGREA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 336.42, ALogP 4.27, HBA 4, HBD 1, PSA 47.17, QED 0.59
Compound (SMILES): C=C(C)CC1Nc2ccccc2NC1CC(=C)C
InChIKey: ZYPCEQMUOHQHIW-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 242.37, ALogP 4.19, HBA 2, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): O=C(CN1CCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIKey: ACOUNODSTXBBNZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.39, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: KRNFLODRNBSJFX-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 220.3, ALogP 1.83, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): COc1ccccc1Oc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C
InChIKey: DFRWZRJENNMZJT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.41, ALogP 2.42, HBA 8, HBD 0, PSA 80.28, QED 0.5
Compound (SMILES): CC(C)CNc1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: VNVWSZFHMBSHLH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.33, ALogP 0.84, HBA 5, HBD 3, PSA 92.91, QED 0.73
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1
InChIKey: LHBXPLILPDJALA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 5.32, HBA 2, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): c1cncc(-c2cc(-c3cc(-c4cccnc4)[nH]n3)n[nH]2)c1
InChIKey: YXPSFOLFJUQBTC-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.31, ALogP 2.92, HBA 4, HBD 2, PSA 83.14, QED 0.61
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: RJNGRZWRDTXSAR-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 266.34, ALogP 4.12, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1
InChIKey: FGBLYDJPOBIQAJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.35, ALogP 2.31, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZXQYSJRODNIYMW-RZLLJLAESA-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 591.71, ALogP 5.24, HBA 6, HBD 0, PSA 84.99, QED 0.27
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3cccnc3)nc2c1
InChIKey: FDTOYQFDOMVVOC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: UGLLJAXJEAGFDC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 543.39, ALogP 4.43, HBA 5, HBD 3, PSA 127.36, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(N)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: VLPUMVGOTYHZSP-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 349.46, ALogP 2.92, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CC2)cc1
InChIKey: MTIHXVBBZYRQQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 3.89, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCCCC2)n1
InChIKey: NJFDGTHQCZTPID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.54, ALogP 3.21, HBA 8, HBD 2, PSA 89.19, QED 0.75
Compound (SMILES): C[C@@](N)(Cc1ccc(O)cc1)C(=O)O
InChIKey: NHTGHBARYWONDQ-SNVBAGLBSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 195.22, ALogP 0.74, HBA 3, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: GMOURXCDGUPWHH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 524.07, ALogP 5.97, HBA 6, HBD 1, PSA 71.53, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: ZBPFSZXUSXZHHS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.42, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Oc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: DBKIXSRJBMRMMF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FDBYTOSFTZVINO-ARROIKNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 609.73, ALogP 3.86, HBA 8, HBD 0, PSA 98.9, QED 0.28
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1
InChIKey: AJXRANAJHLFFGS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 509.56, ALogP 5.23, HBA 8, HBD 0, PSA 86.92, QED 0.27
Compound (SMILES): CCc1cc(C(=O)Nc2sc(C)c(CC)c2C#N)no1
InChIKey: RLYBPEDTPKZRLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.36, ALogP 3.29, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1
InChIKey: GCOBNMQHQFIDPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.47, ALogP 4.78, HBA 6, HBD 1, PSA 55.21, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4cc(C)ccc43)c2=O)CC1
InChIKey: LIUSSQJLZLHTHR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.47, ALogP 2.07, HBA 7, HBD 0, PSA 85.91, QED 0.61
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCC2(CC1)OCCO2
InChIKey: WPTFCTBFOOQKHH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.53, ALogP 2.82, HBA 8, HBD 1, PSA 95.02, QED 0.58
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: JOZDVNMNPRLODN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.26, HBA 4, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)c1
InChIKey: XLXQMYARDSPICL-PXLXIMEGSA-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 437.57, ALogP 3.53, HBA 5, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JWZASFRGICXVJY-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 486.66, ALogP 3.18, HBA 6, HBD 1, PSA 109.85, QED 0.54
Compound (SMILES): c1coc(-c2nnc(-c3cccs3)o2)c1
InChIKey: GZSSKIHXBJWDEX-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 218.24, ALogP 3.06, HBA 5, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): Cc1ccc2cccc(OCC(=O)N3CCc4ccccc43)c2n1
InChIKey: MXDIZUNMLPSFCK-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.38, ALogP 3.51, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CCOc1ccccc1OCc1nn2c(-c3ccc(C)cc3)nnc2s1
InChIKey: DRIPDOQVYJJOEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.45, ALogP 4.14, HBA 7, HBD 0, PSA 61.54, QED 0.51
Compound (SMILES): NC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: GUWOVBQRBQVJIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 3.32, HBA 4, HBD 2, PSA 85.32, QED 0.72
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PXVUUZZYTMXMIE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP 3.06, HBA 7, HBD 1, PSA 79.8, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PSEBGPRXBWFQED-SNLOLGNNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 602.71, ALogP 3.23, HBA 7, HBD 0, PSA 84.32, QED 0.37
Compound (SMILES): COC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIKey: TVSSQEDFFUGSOL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.35, ALogP 2.64, HBA 6, HBD 1, PSA 57.25, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1F.O=C(O)C(=O)O
InChIKey: NHTZJOPECYIEGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.42, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCNC2)C1
InChIKey: RSZIWTFEDWNSMG-OAHLLOKOSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.34, ALogP 2.43, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): C=CCNc1nnc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)s1
InChIKey: KGDCOZYEWALLSS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.46, ALogP 2.57, HBA 8, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(F)ccc1F
InChIKey: KVEYXJPYAZXWFB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.26, ALogP 3.62, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COCC(C)NC(=O)c1ccccc1OC(C)=O
InChIKey: JIOLBGQKAQWPLK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.28, ALogP 1.38, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1
InChIKey: BROSZMJOGNUDAM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.36, ALogP 3.72, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COC(=O)c1cc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc(C(=O)OC)c1
InChIKey: MVWGJBZECQSDEI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.41, ALogP 2.65, HBA 8, HBD 1, PSA 108.75, QED 0.63
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)CCC2
InChIKey: OIGLKLBQKFGQRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 2.49, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: YXRQVJPCKRPJEE-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 453.58, ALogP 4.68, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: ZWIOVBNHINHJRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.36, ALogP 3.68, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1
InChIKey: PRSFEPRXXOXYKF-YRNVUSSQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.28, ALogP 2.17, HBA 5, HBD 0, PSA 68.55, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCCN2CCCC2)cc1
InChIKey: KDQDGSHNLSKTLZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1
InChIKey: PKYMXTYLQVXTMD-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 251.29, ALogP 2.23, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIKey: AAZJBWOAFJDHCQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.41, ALogP 2.39, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: XELMYVZMRMLHDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 2.59, HBA 6, HBD 1, PSA 98.5, QED 0.67
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: DTNCVGYDLSNOSL-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 455.59, ALogP 4.83, HBA 6, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1
InChIKey: YFTUTFOMSJUNFY-SOFGYWHQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.33, ALogP 2.46, HBA 5, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIKey: UXTNPNLYIOMMHB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 436.42, ALogP 2.45, HBA 6, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: ITQYRGNTKVPSCE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 4.41, HBA 4, HBD 1, PSA 47.17, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CNc3nc(C)cs3)c2c1.I
InChIKey: CQAKEDOHZODDEZ-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 301.37, ALogP 3.24, HBA 5, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2cc1OC
InChIKey: SISOYOIFXLDGMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 3.85, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: VZIWGYULYZFGIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.42, HBA 8, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1
InChIKey: CJAAXOOTFVSSKN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 485.56, ALogP 3.35, HBA 5, HBD 2, PSA 100.88, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3
InChIKey: JPSATZSAWXUXRH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.5, ALogP 2.57, HBA 6, HBD 0, PSA 64.31, QED 0.66
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1
InChIKey: PWAIQLWUYZQQJE-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 454.98, ALogP 5.78, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CCCC/C=C/C(NC(=O)C(C)(C)C)c1ccccc1
InChIKey: KCTBFCFWJGDMGN-SDNWHVSQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.42, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIKey: DWHNVSRKYAOPHK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.53, ALogP 2.83, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccccc21
InChIKey: KJQNXKMMHSHBHJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.4, ALogP 2.25, HBA 4, HBD 0, PSA 42.31, QED 0.82