lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1
InChIKey: KMMFXHMNNZFIEH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.55, ALogP 3.73, HBA 7, HBD 3, PSA 105.24, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1
InChIKey: QWMMYDYTKDDDCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.46, ALogP 3.42, HBA 5, HBD 3, PSA 108.2, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1
InChIKey: KXUYLKDOFUUBDG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.46, ALogP 4.61, HBA 4, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OC(=O)N2CCCCC2)cc1)N1CCOCC1
InChIKey: BNPSEBQRNZWVKO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27414 nM (pChEMBL 4.559999942779541)
Descriptors: MW 333.39, ALogP 2.54, HBA 4, HBD 1, PSA 71.11, QED 0.9
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: WHBBJVDCIMXIAD-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 3.01, HBA 4, HBD 2, PSA 71.34, QED 0.52
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)cc1OC
InChIKey: OYLLCLQAQZOMDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.46, ALogP 3.92, HBA 9, HBD 1, PSA 91.41, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2cccc(F)c2)C(c2ccsc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: JVHDGAAXISWKOF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.51, ALogP 5.97, HBA 4, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C\N2CCOCC2)cc1
InChIKey: UBJDFKYEOFOQTO-SREVYHEPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.29, ALogP 1.72, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O
InChIKey: SFQOBGJTPXPJNS-LFIBNONCSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.39, ALogP 2.63, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2cccc(C)c2)cc1
InChIKey: VEORGKHHPILGTA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.45, ALogP 4.44, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1
InChIKey: JDCQZZSMUCPTGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.46, ALogP 2.34, HBA 8, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3
InChIKey: IHXVIQPMKGRQAY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIKey: ZZCFEKCNAKAUQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.55, ALogP 4.95, HBA 6, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc1
InChIKey: VSJSSZYIKUVHHH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 327.39, ALogP 4.56, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: NNWRGVYABSSFHW-CXYTUPGOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 601.7, ALogP 5, HBA 7, HBD 1, PSA 124.61, QED 0.42
Compound (SMILES): COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
InChIKey: KTKQHVZUOQDOQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.44, ALogP 4.76, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: OFLOJYUEVWVCRY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 601.91, ALogP 6.32, HBA 3, HBD 3, PSA 77.76, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: SDRZKHLLCVTXPC-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 400.46, ALogP 2.95, HBA 5, HBD 1, PSA 91.06, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1OC
InChIKey: YHDLGXRWJVGSTG-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 421.38, ALogP 4.01, HBA 6, HBD 2, PSA 90.3, QED 0.63
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1
InChIKey: PGGICYAIOOLWRL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5047 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.47, ALogP 3.16, HBA 6, HBD 0, PSA 68.73, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C
InChIKey: CVXKZNMEPOHGCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.66, ALogP 6.16, HBA 7, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): CSc1nn(CC(=O)Nc2ccc(C)cc2C)c(N)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NXFBIQXIVPPXKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465, ALogP 3.93, HBA 7, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIKey: PFPSZTQEMIPHLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.88, ALogP 6.56, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): CCOc1c(Cl)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BASHAYYKLSPQMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.86, ALogP 3.01, HBA 5, HBD 2, PSA 90.65, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc3nsnc23)c(C)c1
InChIKey: KCMIOECDPHLACM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIKey: MTGQGBKKBSMQCF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.42, ALogP 2.27, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)cc1OC
InChIKey: YIVCEVBQHYTVAM-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 491.62, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.32
Compound (SMILES): N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1
InChIKey: JDDSTBKJFYWBTA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.44, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.75
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1
InChIKey: HTRVJZNOJDISMZ-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 344.42, ALogP 2.97, HBA 4, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc(C)c(C)c2)o1
InChIKey: GYBXALQFPOKXLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.6, ALogP 5.64, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): O=C(O)CC1C(=O)NCCN1CCCc1ccccc1
InChIKey: DUANFASSZWBAOS-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 276.34, ALogP 0.89, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1
InChIKey: PVNNAWPWKQDGFY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.34, ALogP 0.77, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): Cl.OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1CN2CCC1CC2
InChIKey: MHAULCCKFNKBQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.3, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: HXMCUJDBYSHPJF-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c(OC)c1
InChIKey: BIJQPMOXXWUEKD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.54, ALogP 3.83, HBA 7, HBD 3, PSA 101.83, QED 0.45
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)CCCc2ccccc21
InChIKey: DYKKJZHVHFJZBY-XDJHFCHBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.38, ALogP 5.44, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1
InChIKey: NEIPZTCCTCESOE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.12, ALogP 3.21, HBA 5, HBD 1, PSA 94.61, QED 0.68
Compound (SMILES): Cc1cc(Nc2nnnn2-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JITYILRIPBORKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.8, ALogP 3.55, HBA 7, HBD 1, PSA 73.45, QED 0.61
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12
InChIKey: QMHDPJBJTXBCQD-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 465.64, ALogP 5.67, HBA 6, HBD 0, PSA 46.72, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: QNIBMDJXCJFMAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.41, ALogP 3.47, HBA 5, HBD 4, PSA 99.6, QED 0.25
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: UBQYXVQUXBMQEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1OC
InChIKey: PBXVNDSEBKOOPL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85384 nM (pChEMBL 4.068999767303467)
Descriptors: MW 374.42, ALogP 3.47, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): COc1ccc(C2Oc3ccccc3C3=C2C(c2cccs2)n2ncnc2N3)cc1
InChIKey: DSVOYVNWGMJQFR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.49, ALogP 4.91, HBA 7, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2Sc2nnnn2-c2ccccc2)c1
InChIKey: LFCRESUTNYKKSG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.41, ALogP 2.41, HBA 9, HBD 0, PSA 87.2, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
InChIKey: BPWWRYZRCLWZRU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.56, ALogP 4.56, HBA 6, HBD 1, PSA 71.25, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1
InChIKey: UNNWSDYLOKQOAA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.31, ALogP 2.49, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIKey: LHJIVHDHHDSLEY-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 491.52, ALogP 3.21, HBA 9, HBD 1, PSA 145.15, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)on2)cc1
InChIKey: CXMVISKUGWXAFS-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 232.24, ALogP 2.24, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)oc2C)cc1
InChIKey: VUOJXTTUUKKGAR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.29, ALogP 5.54, HBA 3, HBD 1, PSA 51.47, QED 0.59
Compound (SMILES): CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIKey: MFLKANXBEQNPMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.29, ALogP 2.82, HBA 6, HBD 1, PSA 88.43, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2[nH]nc3ccccc23)n1-c1ccccc1)Nc1ccccc1Cl
InChIKey: BSRVAFITFVVGPQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.95, ALogP 5.19, HBA 6, HBD 2, PSA 88.49, QED 0.34
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1
InChIKey: BXJDMPZTDWMOMS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.66, ALogP 2.62, HBA 5, HBD 1, PSA 90.03, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
InChIKey: YAAQOPKHWCBPND-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.41, ALogP 3.48, HBA 5, HBD 0, PSA 79.79, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C)cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1
InChIKey: VUONIWZYCHRGQL-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 459.55, ALogP 3.94, HBA 5, HBD 2, PSA 117.61, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)ccc1Br
InChIKey: MJSKDMBOFSJZPL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.38, ALogP 5.18, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCOCC2)cc1
InChIKey: ARMMSGGCDIXCLD-QPJJXVBHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 1.44, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CCc1c(OC(C)=O)c2ccccc2n(C)c1=O
InChIKey: VYGREJIWBFAHHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.28, ALogP 2.03, HBA 4, HBD 0, PSA 48.3, QED 0.76
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: JAGNDVZMSFLGNZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 4.08, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(Br)c(/N=N\c2ccc(O)c3ncccc23)c(Br)c1
InChIKey: LYDXIMLSHYTFLA-MRCUWXFGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 486.15, ALogP 4.53, HBA 6, HBD 2, PSA 118, QED 0.53
Compound (SMILES): CCC(C)N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: VCFMGYIKKXRIGQ-XFXZXTDPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.32, ALogP 1.54, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)n1c(=O)cc[nH]c1=S)c1ccccc1
InChIKey: FXQHZKQXHQFHHE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.41, ALogP 2.72, HBA 5, HBD 2, PSA 83.96, QED 0.54
Compound (SMILES): Cc1cc(=O)n(CC(=O)NC(C)c2ccccc2)c2c1c(C)nn2-c1cccc(F)c1
InChIKey: SGHCFHHCVZLEEO-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 418.47, ALogP 3.82, HBA 5, HBD 1, PSA 68.92, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIKey: DUFZLDQMWSIWOF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.4, ALogP 4.02, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): OCCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1
InChIKey: VACQYJGMWIXCLR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 1.68, HBA 9, HBD 1, PSA 77.85, QED 0.66
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1
InChIKey: JNDKQHHYWHYICD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.33, ALogP 2.02, HBA 8, HBD 0, PSA 83.68, QED 0.59
Compound (SMILES): O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2ccccc2Cl)o1
InChIKey: CUULAYGTHYULFF-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 521.2, ALogP 6.43, HBA 5, HBD 1, PSA 69.29, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2cccc(F)c2)CC1
InChIKey: IDBAMXHGGSWDOD-VMPITWQZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.86, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3CCN3CCOCC3)c(=O)n2c1
InChIKey: KHDOHSDVXGIOCI-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 365.39, ALogP 0.52, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: VFBXUSABFIJLPZ-ZZXKWVIFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.36, ALogP 1.95, HBA 7, HBD 2, PSA 141.63, QED 0.33
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(-c2ccccc2)c(SC)nc1=O
InChIKey: VUFFMJMLNAVBOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.45, ALogP 2.94, HBA 9, HBD 1, PSA 99.88, QED 0.38
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: ZLFYXKUIZJUGSZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.42, ALogP 3.1, HBA 4, HBD 1, PSA 79.62, QED 0.92
Compound (SMILES): Cc1noc(C)c1-c1cc(N2CCN(C)CC2)ncn1
InChIKey: RBUVTXBTTVMITL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 1.5, HBA 6, HBD 0, PSA 58.29, QED 0.83
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1cc2sccc2n1C
InChIKey: HRIPYQZKTAYAKE-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 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: UVPLFBNBAWNFDS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.62, ALogP 2.52, HBA 7, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): Nc1nonc1-c1noc(COc2ccccc2Cl)n1
InChIKey: PSMLLPLBABOIDY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.67, ALogP 1.93, HBA 8, HBD 1, PSA 113.09, QED 0.78
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: JVECUJBJTBCUQI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.49, ALogP 1.38, HBA 8, HBD 2, PSA 110.71, QED 0.44
Compound (SMILES): O=C(CSCc1ccccc1Cl)NNC(=S)Nc1ccccc1
InChIKey: TULIQJIURJOSMC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 365.91, ALogP 3.59, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): [O-][N+]1=C2CCCCC2=[N+]([O-])C12CCCC2
InChIKey: HZGRGKKZPLLOAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.26, ALogP 1.75, HBA 2, HBD 0, PSA 52.14, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: HPAAHVVKFXMXSN-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 387.46, ALogP 4.55, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@@]1(C(=O)OC)CCCC1=O
InChIKey: AGSCGGLIDZPGJV-LHGQZUBSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.37, ALogP 2.9, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIKey: ODGNRIQHXMHODO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.27, ALogP 3.88, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCCCCc2ccccc2)c1
InChIKey: ZFLRRPBWUZPYEC-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 326.47, ALogP 4.61, HBA 2, HBD 2, PSA 41.46, QED 0.26
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc(F)cc2)c1
InChIKey: HEUUEILDGDMXKY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.36, ALogP 4.03, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CN(C)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1.Cl
InChIKey: SOYHMFWLHITOAH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  64060 nM (pChEMBL 4.192999839782715)
Descriptors: MW 389.91, ALogP 4.66, HBA 5, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): CCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIKey: NAKRXJWYHMVDMZ-UKTHLTGXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.33, ALogP 2.28, HBA 4, HBD 1, PSA 71.35, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1
InChIKey: HRTZNPGOXKHNTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.47, ALogP 5.2, HBA 6, HBD 0, PSA 73.85, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(O)n2)CC1
InChIKey: NWIPMUFFWFKTIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.49, ALogP 2.25, HBA 7, HBD 1, PSA 78.79, QED 0.62
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br
InChIKey: TXSOHSKXZUDFEG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 495.4, ALogP 3.28, HBA 6, HBD 0, PSA 80.06, QED 0.45
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1
InChIKey: GSRYQCFTGNFRHF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.48, ALogP 5.05, HBA 5, HBD 1, PSA 66.57, QED 0.52