lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1
InChIKey: WNEGJFXAROHZJG-XFXZXTDPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.44, ALogP 3.61, HBA 7, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: IYRLNGUTGFBCPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.33, HBA 6, HBD 2, PSA 97.11, QED 0.63
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1
InChIKey: COIOSSMKSSHSIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 466.56, ALogP 2.92, HBA 8, HBD 1, PSA 87.38, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIKey: SDJJTTZLKBYYDT-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 375.45, ALogP 4.85, HBA 6, HBD 0, PSA 60.92, QED 0.26
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1
InChIKey: XTZUBAIOXBRLFE-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 439.48, ALogP 4.43, HBA 7, HBD 1, PSA 90.64, QED 0.42
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: CGAHPFCTXOXDBU-VFNWGFHPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.43, ALogP 2.99, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): Cn1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)c2ccccc21
InChIKey: MNKCRVFCVZMIMS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.45, ALogP 3.97, HBA 4, HBD 2, PSA 46.06, QED 0.71
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIKey: IWCNGSLXDYOUAQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.42, ALogP 3.48, HBA 7, HBD 2, PSA 113.1, QED 0.59
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1
InChIKey: MEPFEHPXYAZWEU-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 408.51, ALogP 3.58, HBA 8, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccccc2)c1C
InChIKey: GFNFWIFDCQRLCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 5.81, HBA 5, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: VQWJEKXDIGIDCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.55, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: DDWPSLXNOKZJCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.64, ALogP 5.95, HBA 6, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): Cc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)c1
InChIKey: YAHCMMCCDJFJNC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CC[N@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-NFBKMPQASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: YYSAPDILEXTTTM-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 295.39, ALogP 3.04, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1
InChIKey: OQFOOVMKJDLAEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 2.75, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)CC1
InChIKey: RMZVLXQPQCGFDK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.55, HBA 4, HBD 0, PSA 45.92, QED 0.83
Compound (SMILES): O=C(Cc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1
InChIKey: KBLGMEAYKKOZNE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.33, ALogP 3.34, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: OXADWIWBQNXZSM-FNORWQNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 2.89, HBA 4, HBD 1, PSA 61.55, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)N1CCCCC1
InChIKey: OBXVSBYUBCOKIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.87, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O
InChIKey: KEPORVKAWQLHNP-DLFSPHOZSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 659.87, ALogP 4.48, HBA 5, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1
InChIKey: KACYIDRIFUHBGE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.29, HBA 7, HBD 0, PSA 65.22, QED 0.4
Compound (SMILES): COCCN=C(S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: ZALWHJRJBOFHFH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.48, ALogP 2.72, HBA 5, HBD 2, PSA 58.98, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: QNHIKZJBELHJKM-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 471.55, ALogP 4.73, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)n1CC1CCCO1
InChIKey: UFBURENMJGPPNQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 397.5, ALogP 3.91, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): CCC1CCC2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1
InChIKey: IOFPKNOWAZVTNF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 94314 nM (pChEMBL 4.03000020980835)
Descriptors: MW 364.45, ALogP 4.15, HBA 6, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): Cc1cscc1-c1ccc(C(=O)Nc2c(C)cccc2C)o1
InChIKey: FKENMOWHEIWXNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized analogues. (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 2332 (Dose response screen (S1P4 antagonists)), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.41, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1
InChIKey: QCXDYMOOTFTKRO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.29, HBA 4, HBD 1, PSA 64.94, QED 0.71
Compound (SMILES): CCc1ccc(N(C(=O)c2ccoc2C)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1
InChIKey: IZAHCQNYZNJCCX-UHFFFAOYSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.57, ALogP 5.61, HBA 4, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): CC(c1nccs1)N(C)c1nc2nonc2nc1N(C)C
InChIKey: WHLVLPASFFNAHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.37, ALogP 1.73, HBA 9, HBD 0, PSA 84.07, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N
InChIKey: DAEYXUPGJKYJQT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 2, PSA 86.18, QED 0.51
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(C)n4)sc3n2)cc1
InChIKey: FOTRWRRWJIZJRZ-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 378.46, ALogP 4.34, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
InChIKey: WETZRMDJVYBBJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.5, ALogP 4.67, HBA 6, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1
InChIKey: WLIQHIXECLOUBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.56, ALogP 4.25, HBA 7, HBD 3, PSA 105.82, QED 0.5
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(O)c2ccccc2n1
InChIKey: TZZCJIHEEQSBBZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.5, ALogP 4.25, HBA 5, HBD 1, PSA 66.32, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1
InChIKey: AQTFDTWCEUAWPB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.95, ALogP 5.19, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIKey: RRSBAVDVIKGERH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.49, ALogP 1.8, HBA 12, HBD 1, PSA 130.35, QED 0.42
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: RXWSBEZXYDCIMM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.82, ALogP 3.99, HBA 7, HBD 0, PSA 111.07, QED 0.43
Compound (SMILES): CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIKey: YOUVSYQBNNLMQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 3.75, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): O=C(COC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: GOGFDXYBLHPOBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.39, ALogP 3.77, HBA 6, HBD 2, PSA 113.93, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: VUFZASPEXYQTLI-NHCUHLMSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.41, ALogP 4.19, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CCOc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: GWVDYOHXLPCVGH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4060.17 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.44, ALogP 5.53, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CCSc1ccccc1
InChIKey: HROOTLKMPSVNIJ-UHFFFAOYSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.28, ALogP 4.88, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)Nc3ccccc3C(F)(F)F)c2n1
InChIKey: QGPFRADCYRJHIV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.88, ALogP 5.25, HBA 5, HBD 1, PSA 81.06, QED 0.38
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1
InChIKey: LREJQZYPPYBBND-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 321.38, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KNYYZOJWHGOUEK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.43, ALogP 2.14, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: HPSYQHKLRGTGNT-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 298.37, ALogP 2.4, HBA 6, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)NC1=S
InChIKey: FVQLBIHAFGXEJD-ALCCZGGFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.34, ALogP 1.3, HBA 6, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): CC1CCC2C(=O)OC(CO)CN2C1c1ccc(Br)cc1
InChIKey: MVTNSOOORIFBMO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.24, ALogP 2.51, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1
InChIKey: PXQOOBNYCYSALL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.89, ALogP 3.8, HBA 7, HBD 3, PSA 118.37, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccc(C)cc4n4nnnc34)CC2)cc1
InChIKey: JWRKICMYTDOYAE-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 375.44, ALogP 2.32, HBA 8, HBD 0, PSA 71.68, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC
InChIKey: XWVJVIMJPDGWKC-WQRHYEAKSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 472.54, ALogP 3.63, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CC(=O)OC1C(=O)[C@@]2(C)C(O)CC3OC[C@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIKey: RCINICONZNJXQF-JRHLFDKGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)cc1
InChIKey: DBSJPHQQQUUMGJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.62, ALogP 4.78, HBA 3, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: CBWUGZVXVXVECO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.13, HBA 4, HBD 2, PSA 99.34, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2F)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: KPHRNUOMWWJGEJ-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 398.51, ALogP 5.16, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)c(OC)c1
InChIKey: LXDHGRFGBVJCPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.92, ALogP 6.21, HBA 5, HBD 2, PSA 72.48, QED 0.37
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-ZLFACDPRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccccc2)cc1
InChIKey: GZMIQOZWYBYYSO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 2.47, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)cc1
InChIKey: OITXWEPKQMVQCP-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 409.4, ALogP 3.2, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: XFMLFDIQPNZORB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.55, ALogP 3.87, HBA 3, HBD 2, PSA 82.27, QED 0.63
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NN=Cc3ccc[nH]3)cc2)cc1
InChIKey: MCAAVPPQIPYHLA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 3.76, HBA 4, HBD 2, PSA 75.71, QED 0.47
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: ZXXRFIQFTNXKHH-LJQANCHMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.44, ALogP 4.77, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: SZOWAIVUSZXVEK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12
InChIKey: WDLFLFHJALLNTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.4, ALogP 4.47, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)c1
InChIKey: MDHPOGGBDCCPJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.51, ALogP 4.43, HBA 6, HBD 1, PSA 65.38, QED 0.46
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: QYNCNUPUAVWHPH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.42, ALogP 3.28, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): Cc1c(-c2nsc(NC(=O)c3cccs3)n2)nnn1-c1ccc(F)cc1
InChIKey: IFKWDEBFLDDUJR-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 386.44, ALogP 3.55, HBA 8, HBD 1, PSA 85.59, QED 0.58
Compound (SMILES): Cc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIKey: HZOXBVPYVSOPDG-HRNDJLQDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 574.61, ALogP 5.48, HBA 8, HBD 3, PSA 107.96, QED 0.27
Compound (SMILES): COc1cccc(Nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2S(=O)(=O)c2ccccc2)c1
InChIKey: SXJRZSZNQYSXLC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.58, ALogP 4.88, HBA 9, HBD 2, PSA 116.95, QED 0.34
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1C
InChIKey: QDZKODXHEKQZCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 2.99, HBA 7, HBD 0, PSA 75.99, QED 0.48
Compound (SMILES): Cn1ccc2cc(-c3ccc4ncnc(NCc5cccs5)c4c3)ccc21
InChIKey: CYPORQUKMUAFNK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 4517 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.48, ALogP 5.46, HBA 5, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ZIIUUSVHCHPIQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: JWXNMZDAMLZWBS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.35, ALogP 1.5, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O
InChIKey: KGMUUGNWSHQKKS-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 479.48, ALogP 4.02, HBA 4, HBD 3, PSA 108.13, QED 0.51
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.Cl
InChIKey: RYQYCGTZCULATE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): Cc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FVDLARGTUYXFDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.53, ALogP 5.68, HBA 6, HBD 0, PSA 73.31, QED 0.37
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3C(C)C)c(=O)n2c1
InChIKey: IGEGQMRYOQZWLH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.46, ALogP 1.93, HBA 7, HBD 2, PSA 101.48, QED 0.66
Compound (SMILES): Cc1cc(O)c(C(c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: IFPDQDQOWSFWFJ-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 473.55, ALogP 4.55, HBA 6, HBD 1, PSA 61.85, QED 0.45
Compound (SMILES): COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC
InChIKey: OGWCIZLMAQCPAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.5, ALogP 4.27, HBA 6, HBD 2, PSA 81.59, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1
InChIKey: WQGHYKQWYIUDNQ-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 571.01, ALogP 4.82, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccc(C)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: KVHOVZDBEIXZAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.56, ALogP 3.18, HBA 7, HBD 1, PSA 81, QED 0.63
Compound (SMILES): COCCn1c(=O)c(-c2cccc(Cl)c2)nc2cncnc21
InChIKey: PSRLNJNYMHEUTK-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 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1ccccc1
InChIKey: BMJWWBOBYMWJGS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.53, ALogP 4.24, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)c1C
InChIKey: FUQRQIQYWGSTNV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.48, ALogP 4.3, HBA 3, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): COc1cccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4ccccc4Cl)ncc3S2(=O)=O)c1
InChIKey: QDVYQKUZTHSCIH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 553.07, ALogP 5.25, HBA 7, HBD 1, PSA 101.49, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: UAMLDZXTGDLMFP-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 543.51, ALogP 6.28, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): COc1cccc(CSc2nc(-c3ccccc3OC)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIKey: SRTSMWZUMHVERX-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 487.58, ALogP 5.35, HBA 8, HBD 1, PSA 86.59, QED 0.24
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)NC(C)=O
InChIKey: BLTCBVOJNNKFKC-JYFPHDFCSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.54, ALogP 4.1, HBA 3, HBD 3, PSA 69.56, QED 0.29