lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: IZMAPVDOLCBTKI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.38, ALogP 3.59, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1cccs1
InChIKey: XAOCYKOKAORRRU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 286.38, ALogP 3.67, HBA 5, HBD 0, PSA 42.85, QED 0.42
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1
InChIKey: BIDQWNPTJIEFHZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.25, ALogP 1.89, HBA 4, HBD 1, PSA 72.83, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-]
InChIKey: AQUXPLOEEHNYET-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.37, ALogP 2.52, HBA 6, HBD 2, PSA 106.39, QED 0.49
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: JINCZECWGNQUAA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C1CSC(c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIKey: OKTOSNVIDFFNSR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.52, ALogP 5.01, HBA 7, HBD 0, PSA 81.48, QED 0.34
Compound (SMILES): CC1(C)CNc2cc(N)ccc2S1
InChIKey: VAEKSNCACFJICM-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 194.3, ALogP 2.57, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): Cc1nc2nc(-c3cccs3)cn2nc1C
InChIKey: QGCRDDQZBYEZLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.3, ALogP 2.47, HBA 5, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C
InChIKey: OIRPHUSVXRQJFQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 516.53, ALogP 3.65, HBA 10, HBD 2, PSA 135.27, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2
InChIKey: QPWXXERDEUSDEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.49, ALogP 4.01, HBA 6, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccccc1
InChIKey: SFWFOEULWVNPCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.39, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: VAMFSVJDRILJIQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): CN(C(=O)c1ccco1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIKey: ATTHGTJSCNWOML-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 3.88, HBA 5, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
InChIKey: WDVHBVGZJCFUEG-LCYFTJDESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.39, ALogP 4.18, HBA 5, HBD 0, PSA 42.57, QED 0.8
Compound (SMILES): CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: DSJMHKHUIJRJNR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 2.87, HBA 6, HBD 1, PSA 87.62, QED 0.75
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccc(C)cc3)nc2C#N)cc1OC
InChIKey: ZRODUQBCCKLIMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.42, ALogP 4.19, HBA 6, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccco3)cs2)n1
InChIKey: ZYJFPYFQAUUEJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.36, ALogP 3.46, HBA 5, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1c2ccc(F)cc2CCC1C)CC3
InChIKey: NMWYUKDZXSYPCZ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 391.49, ALogP 4.34, HBA 2, HBD 1, PSA 39.34, QED 0.71
Compound (SMILES): NNc1nc2c(Cl)c(Cl)ccc2s1
InChIKey: RHSWSCIFRBRYRR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.11, ALogP 2.89, HBA 4, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIKey: SNLWWZFCBNHEJV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.43, ALogP 2.98, HBA 4, HBD 0, PSA 54.06, QED 0.74
Compound (SMILES): COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCS3
InChIKey: DRSMBNVOEVCLIT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.48, ALogP 3.2, HBA 6, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): Nn1c(S)nnc1-c1cccc(Br)c1
InChIKey: GVXBYQYIFQIOCT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 271.14, ALogP 1.71, HBA 5, HBD 2, PSA 56.73, QED 0.61
Compound (SMILES): CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O
InChIKey: GZYQGCVTBBFBPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1O
InChIKey: MJBHJEHTWKAGPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.32, ALogP 4.16, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cc1c(N=N/C(C#N)=C(\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VEZYLHFKSMEEDS-XKULFLOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 4.02, HBA 7, HBD 1, PSA 95.67, QED 0.43
Compound (SMILES): O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
InChIKey: FYCOSPPERUDHQX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.31, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: JHPMBWLTCFAJSC-GXDHUFHOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.45, ALogP 3.26, HBA 7, HBD 0, PSA 80.06, QED 0.57
Compound (SMILES): Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: MIKIAXCDUOKMNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.41, ALogP 2.21, HBA 8, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1
InChIKey: OOVORNBVKDFKNI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.35, ALogP 4.4, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1
InChIKey: LDZFLUKAAFJUEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.49, ALogP 3.33, HBA 7, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(Cl)cc2)c2nonc12
InChIKey: XPOHYVXNSPVQGV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.81, ALogP 3.73, HBA 8, HBD 2, PSA 114.32, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1
InChIKey: IYCVBWNUEBLGCY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 20969.6 nM (pChEMBL 4.679999828338623)
Descriptors: MW 419.48, ALogP 4.35, HBA 8, HBD 1, PSA 94.84, QED 0.57
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: JZRSZAHOVPRLMU-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.01, ALogP 6.62, HBA 7, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21
InChIKey: BAKONHLLIOUFIF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): Clc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1
InChIKey: AWNGFBUYGOWSNY-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 272.69, ALogP 3.38, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIKey: HCQQZEQULYWCSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: FFYNZXGFBYJWEA-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 404.95, ALogP 5.88, HBA 6, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1
InChIKey: NCBLYQXJQPMSAE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.54, ALogP 3.59, HBA 7, HBD 0, PSA 96.18, QED 0.62
Compound (SMILES): NNc1nc(-c2ccccc2)cc(-c2ccccc2O)n1
InChIKey: DNBQZADVMKWIMJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 2.8, HBA 5, HBD 3, PSA 84.06, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: VJHUYDLSNDDSJO-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 479.58, ALogP 5.18, HBA 6, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)NCc2cccnc2)cc1
InChIKey: CCPMHMQIGLZQJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 3.77, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1
InChIKey: DMKQQSCPXCUMKK-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.26, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): CCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: VDJBEDQSQAIJLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZMVOSXWFIBSYRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 481, ALogP 4.28, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CCCNC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: NLBAIDWNPBICRH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5056 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.42, ALogP 4.16, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2nc(Nc3sc4c(c3C(N)=O)CCCC4)sc2c1
InChIKey: JQJQUYKJADJECW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.48, ALogP 4.09, HBA 6, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: ZMEWPWRPNHFDRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.26, ALogP 3.01, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: RJQCDBSTSVHQLN-ATVHPVEESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.59, ALogP 4.67, HBA 7, HBD 1, PSA 75.43, QED 0.41
Compound (SMILES): O=C(c1nnsc1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
InChIKey: GQDWBQKIPREMOP-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 373.84, ALogP 1.5, HBA 7, HBD 0, PSA 89.46, QED 0.81
Compound (SMILES): CN1CCc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C1
InChIKey: VUDUHDYNPYLZGP-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 337.41, ALogP 2.7, HBA 7, HBD 1, PSA 66.55, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc3c(Cl)cccc3n2)cc1
InChIKey: GUTOYKFSZFIURS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.75, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): N#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)C1c1ccccc1
InChIKey: LLJLHSCOZOCNPV-GHRIWEEISA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 4.63, HBA 3, HBD 1, PSA 59.04, QED 0.88
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2cccc(C)c2)c2nc3ccccc3nc21
InChIKey: HMCFGJJWPQQLPJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 357.42, ALogP 3.91, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1.Cl
InChIKey: KSEMGOTXHBFKBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.34, ALogP 3.66, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: IGIFPMWVMIRIMN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.56, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.36
Compound (SMILES): Cc1cc(Br)c2nc3c(c(C(=O)O)c2c1)CCCCC3
InChIKey: SMLFVHZWGKWRSD-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 141.33 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.21, ALogP 4.27, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)C(C(=O)/C=C/c2ccccc2)=C2SCCCS2)cc1
InChIKey: XITBDTBJAXNHOO-JLHYYAGUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.53, ALogP 5.54, HBA 4, HBD 0, PSA 34.14, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: SPKPMRLOURXZMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 3.82, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
InChIKey: UTLSVICKBWQXGU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): Cc1cc2nc(N)sc2cc1C
InChIKey: IODWHFFPQHUDAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.26, ALogP 2.5, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: UNVKYJSNMVDZJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.41, ALogP 5.08, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIKey: QBVXKDJEZKEASM-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.9, ALogP 11.25, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: PROGRNRRJJYCNX-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE sequence of Mushashi1 transcript complex formation after 2 hrs by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 513.59, ALogP 5.63, HBA 6, HBD 0, PSA 78.21, QED 0.28
Compound (SMILES): COc1cccc(-n2c(SCc3cc(=O)oc4cc(O)c(O)cc34)nc3ccccc3c2=O)c1
InChIKey: UIJVLXZGLBZCPF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.49, ALogP 4.2, HBA 9, HBD 2, PSA 114.79, QED 0.17
Compound (SMILES): OCCN(CCO)c1ccc2ccccc2c1
InChIKey: UDSAFKFYWGEVMV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 231.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccc(C=NO)cc1.[Br-]
InChIKey: UKPYGEOSAGCJSC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.57, ALogP 6.26, HBA 2, HBD 1, PSA 36.47, QED 0.12
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC(c2ccccc2)c2ccccc2)cc1
InChIKey: YHEVAESBVDQASK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 6.49, HBA 2, HBD 2, PSA 24.39, QED 0.21
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1cccc(C(F)(F)F)c1
InChIKey: VIJKPGLSWADBGL-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 367.11, ALogP 3.38, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIKey: ZEBRMTVTXWFYBM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7761 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.52, ALogP 3.8, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C1=O
InChIKey: DCWQXSCBTYXNME-NVNXTCNLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.47, ALogP 3.13, HBA 6, HBD 1, PSA 95.2, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccccc1O
InChIKey: WLPUJWSXECGHJW-BQYQJAHWSA-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 = 8542 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.42, ALogP 1.8, HBA 5, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: ZXSXGUBNIXLQPG-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 313.36, ALogP 4.65, HBA 4, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: KPDOVJBEKCRATD-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 238.63, ALogP 2.1, HBA 4, HBD 0, PSA 65.14, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCOCC3)sc2n1
InChIKey: ZCVBVCFIGVDCHA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.47, ALogP 0.91, HBA 7, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): CCc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: ANJMMLNYLVFNFX-VAWYXSNFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.35, ALogP 3.53, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1cccs1
InChIKey: XAOCYKOKAORRRU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 286.38, ALogP 3.67, HBA 5, HBD 0, PSA 42.85, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-]
InChIKey: AQUXPLOEEHNYET-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.37, ALogP 2.52, HBA 6, HBD 2, PSA 106.39, QED 0.49
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: JINCZECWGNQUAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CC1(C)CNc2cc(N)ccc2S1
InChIKey: VAEKSNCACFJICM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 194.3, ALogP 2.57, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): Cc1nc2nc(-c3cccs3)cn2nc1C
InChIKey: QGCRDDQZBYEZLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.3, ALogP 2.47, HBA 5, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C
InChIKey: OIRPHUSVXRQJFQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2629.89 nM (pChEMBL 5.579999923706055)
Descriptors: MW 516.53, ALogP 3.65, HBA 10, HBD 2, PSA 135.27, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2
InChIKey: QPWXXERDEUSDEZ-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 383.49, ALogP 4.01, HBA 6, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccccc1
InChIKey: SFWFOEULWVNPCK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.39, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: VAMFSVJDRILJIQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): CN(C(=O)c1ccco1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIKey: ATTHGTJSCNWOML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.45, ALogP 3.88, HBA 5, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
InChIKey: WDVHBVGZJCFUEG-LCYFTJDESA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.39, ALogP 4.18, HBA 5, HBD 0, PSA 42.57, QED 0.8
Compound (SMILES): CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: DSJMHKHUIJRJNR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 2.87, HBA 6, HBD 1, PSA 87.62, QED 0.75
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccco3)cs2)n1
InChIKey: ZYJFPYFQAUUEJB-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 273.36, ALogP 3.46, HBA 5, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIKey: SNLWWZFCBNHEJV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.43, ALogP 2.98, HBA 4, HBD 0, PSA 54.06, QED 0.74
Compound (SMILES): Nn1c(S)nnc1-c1cccc(Br)c1
InChIKey: GVXBYQYIFQIOCT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 271.14, ALogP 1.71, HBA 5, HBD 2, PSA 56.73, QED 0.61