lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIKey: OOEYAIQTMIWBEP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.41, ALogP 1.6, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO
InChIKey: YWNYUYQHCSHYHJ-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 291.38, ALogP 1.15, HBA 6, HBD 1, PSA 58.36, QED 0.9
Compound (SMILES): CCOC(=O)C(=NCCOC)NNc1cc(Cl)ccc1Cl
InChIKey: FIBDGLKOUFQOOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.2, ALogP 2.52, HBA 5, HBD 2, PSA 71.95, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: YIUOCQNDNUKQFN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.27, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccco2)[nH]n1
InChIKey: GKPSFQIKCROJOB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 178.15, ALogP 1.37, HBA 3, HBD 2, PSA 79.12, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1
InChIKey: RBGBHKBLHATRQE-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 383.43, ALogP 4.01, HBA 5, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: WRCHTDQYXSMUBK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.36, ALogP 1.62, HBA 6, HBD 2, PSA 85.37, QED 0.83
Compound (SMILES): CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
InChIKey: IFMWLPFSEBXNRD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 3.11, HBA 8, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3)o2)n1
InChIKey: JLAITMMLSQIJGW-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 357.39, ALogP 3.09, HBA 7, HBD 1, PSA 94.32, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: LNPYHYKNSCSKDK-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 365.37, ALogP -0.46, HBA 7, HBD 4, PSA 138.52, QED 0.4
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl
InChIKey: QSXWYSPZLNPGFA-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.38, ALogP 2.36, HBA 6, HBD 1, PSA 79.98, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Cl)cc1
InChIKey: NHLDSWNAMMISMW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.22, ALogP 3.74, HBA 4, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1
InChIKey: SVDLNXUUCNUOAJ-KEBSVHQNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.56, ALogP 2.77, HBA 9, HBD 1, PSA 130.71, QED 0.45
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: HYERSUVLJHMFMW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.6, ALogP 4.24, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: IIICXVINTTYMIX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.54, ALogP 3.44, HBA 7, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): CC(CCc1ccco1)NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: LQANTUFIIQGLOX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.49, ALogP 4.32, HBA 3, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O
InChIKey: XEYLXLPCHWVQBK-UNOMPAQXSA-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 = 87280 nM (pChEMBL 4.059999942779541)
Descriptors: MW 485.51, ALogP 3.71, HBA 9, HBD 2, PSA 120.39, QED 0.29
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: QBOLASORVWGADA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.26, ALogP 5.7, HBA 3, HBD 1, PSA 62.12, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)CN(C)C(=O)N3)c1
InChIKey: DEZUFYGDHPJGOZ-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 297.31, ALogP 2.3, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: JYIZFHJLKVGCNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.5, ALogP 1.03, HBA 4, HBD 2, PSA 109.57, QED 0.73
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIKey: VFYUIQRWYIRJRQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.42, ALogP 2.7, HBA 6, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3)cc2)CCCC1
InChIKey: ZBJUPKBJHWBBGX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 290.37, ALogP 4.27, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1
InChIKey: VYCFOVWEBMKFIY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.04, ALogP 4.93, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: YGKXKJBNCNUBEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.24, ALogP 3.17, HBA 5, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCc1ccco1
InChIKey: FOVCLSNJVDVHKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCC(C)c1ccc(NC(S)=NC(C)C2CCCO2)cc1
InChIKey: VZNJKBBAYIQBMP-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 306.48, ALogP 4.47, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Nc1ccc(-c2nc3ccc(N)cc3s2)cc1
InChIKey: AQBLHXAPPAUPCH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Cc1cccc(CCNc2nc3ccccc3n3nnnc23)c1
InChIKey: OCTZEJNLAQCHGA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.36, ALogP 2.64, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2
InChIKey: DJFIQLKIRFLHOF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.59, ALogP 3.63, HBA 6, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1snnc1-c1ccccc1
InChIKey: SPSPOWPZVGSPNH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.78, ALogP 3.82, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1[N+](=O)[O-]
InChIKey: KQMWGMYCERRTFP-FMIVXFBMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.42, ALogP 4.56, HBA 8, HBD 0, PSA 117.86, QED 0.23
Compound (SMILES): c1csc(-c2nnsc2-c2nc3ccccc3[nH]2)c1
InChIKey: XSGUPXLAJNUKTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP 3.81, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC(F)F)cc1
InChIKey: MLAOUTBTCZMDDN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.29, ALogP 2.66, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)o1
InChIKey: QVRZMUFOHNANGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.2, ALogP 3.28, HBA 2, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1cccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c1
InChIKey: VZDDORRTNBZBBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1
InChIKey: KDUVOFHYVVPNLY-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 423.49, ALogP 2.35, HBA 7, HBD 1, PSA 110.97, QED 0.76
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1F
InChIKey: OINSFFBJMAWIPI-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 312.3, ALogP 2.35, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C
InChIKey: CTALCSJNAZILLT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.77, ALogP 4.06, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2CCN(C)CC2)c2ccc(Cl)c(C)c2n1
InChIKey: QFEMSYSDJIMCLE-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  12353 nM (pChEMBL 4.9079999923706055)
Descriptors: MW 423.94, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc(O)c3nnn(Cc4ccco4)c3n2)CC1
InChIKey: HHHVTURQCNOIJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.32, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1
InChIKey: ZBYOXWZXVBQBBZ-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.34, ALogP 3.86, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UZLRUAWYBPPWPB-SEYXRHQNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 2.72, HBA 6, HBD 2, PSA 101.05, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(Br)ccc1OC(=O)N1CCOCC1
InChIKey: AFXMPUQPBNHIHU-SNAWJCMRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.3, ALogP 4.24, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1OC
InChIKey: KLTARYXREWEAKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.8, ALogP 4.43, HBA 4, HBD 2, PSA 67.37, QED 0.73
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2ccco2)[nH]n1
InChIKey: UAWKPSCIJRJUMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 4.04, HBA 3, HBD 2, PSA 53.85, QED 0.76
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1
InChIKey: LXMTXTWDKWLXOJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.78, ALogP 2.28, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1OC
InChIKey: MVNAAMGYLJHVMU-NTCAYCPXSA-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 439.43, ALogP 0.54, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): Cc1cccc(C2C3=C(O)c4ccccc4C3=Nc3nn(-c4ccccc4)c(O)c32)c1
InChIKey: SNQAHNHNIPJPTK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  59400 nM (pChEMBL 4.22599983215332)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c([N+](=O)[O-])n1
InChIKey: XXLYGCLVXNLVGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.39, ALogP 3.97, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: MADXKCIHZBHUCN-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): CN(CC1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JFOVNJQCUHRYOI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.44, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC
InChIKey: IDGKROPBCDYPCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCc3ccco3)[n+]2[O-])cc1
InChIKey: ARDPSGVCUMZREZ-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 331.29, ALogP 1.63, HBA 8, HBD 1, PSA 122.3, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-]
InChIKey: KSPNMOPONVIHLY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.44, ALogP 4.17, HBA 5, HBD 2, PSA 118.77, QED 0.5
Compound (SMILES): CN(NS(=O)(=O)c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: XKDSPMYCTHPOHS-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 383.75, ALogP 3.22, HBA 4, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(c3ccc(C=O)cc3)C(c3ccccc3)C2)cc1
InChIKey: ZOJHEOXUAKSTAO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.43, ALogP 4.86, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N(C)C)o2)cc1OC
InChIKey: CEHGVCJTDXVRHE-ACCUITESSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.48, ALogP 3.76, HBA 7, HBD 0, PSA 81.87, QED 0.58
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: JWYIQHLBEMOMCS-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 315.35, ALogP 2.4, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(N)=O)cc1
InChIKey: JTUYHXZLWIIGKJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.44, ALogP 1.78, HBA 7, HBD 1, PSA 87.96, QED 0.65
Compound (SMILES): CN(C)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: IISGOGYGBWFMAR-MERQFXBCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 1.49, HBA 6, HBD 1, PSA 85.25, QED 0.81
Compound (SMILES): Cc1ccccc1/C=C/c1cc[n+](C)cc1.[I-]
InChIKey: NDOIQENPZHAMOM-USRGLUTNSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 210.3, ALogP 2.99, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): Cc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccccc1
InChIKey: QXYORBWBBMQBNT-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 326.44, ALogP 3.39, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CN1/C(=C\C(=O)c2cccs2)Sc2ccccc21
InChIKey: JMBZNSQGQKVUPF-NTEUORMPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.38, ALogP 4.01, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1cc(C#CC#CCN2CCCCC2)ccc1O.Cl
InChIKey: AXURCFXFXVIKPY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.34, ALogP 2.24, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1F
InChIKey: AJYULWYVAMSVSA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.42, ALogP 2.33, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): CC(C)c1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1
InChIKey: VVZIIAMVXNCEHF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.45, ALogP 4.14, HBA 5, HBD 0, PSA 51.96, QED 0.51
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OC)s1
InChIKey: JEWDNDACCOHSDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.36, ALogP 1.9, HBA 7, HBD 1, PSA 90.41, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1
InChIKey: PHHDSKOKBTXUMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.49, ALogP 3.92, HBA 5, HBD 1, PSA 85.24, QED 0.5
Compound (SMILES): Cn1ccnc1-c1nc2ccccc2nc1O
InChIKey: MYRRYYMORBWNDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.24, ALogP 1.74, HBA 5, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1ccc2ccccc2c1
InChIKey: QSHVRKJQAHHUCK-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 269.26, ALogP 3.27, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(C)=O)C2
InChIKey: KBHLCWVDIKWPGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.39, ALogP 1.79, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccco1
InChIKey: FFQPDDYMHHMLFG-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 451.55, ALogP 4.22, HBA 5, HBD 1, PSA 82.86, QED 0.61
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: JYKLAKDAJAACIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 473.49, ALogP 3.04, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: IYRCXLWZCHNFHI-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 486.57, ALogP 3.54, HBA 6, HBD 0, PSA 75.21, QED 0.53
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BEUGBYXJXMVRFO-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 225.29, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N(C)c3ccccc3)c1C2
InChIKey: HIBLRNOUXNZYOR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 484.58, ALogP 4.79, HBA 7, HBD 1, PSA 88.44, QED 0.27
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(CSc3ccccn3)c2)C(C#N)=C(N)O1
InChIKey: FYVOSEZMILRUGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.58, ALogP 4.81, HBA 8, HBD 1, PSA 107.46, QED 0.42
Compound (SMILES): O=C(O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1
InChIKey: GCPZHSBMIGSQRS-YVEFUNNKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.42, ALogP 3.49, HBA 5, HBD 2, PSA 75.99, QED 0.75
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)N(C)C2=S)cc1
InChIKey: XLZYLILADISGHN-WJDWOHSUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.42, ALogP 3.59, HBA 4, HBD 0, PSA 45.92, QED 0.63
Compound (SMILES): COc1cnc(-c2ccccc2)nc1Sc1ccccc1
InChIKey: RSHKKMWFAQVJQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 4.3, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCC3)cccc12)N1CCCC1
InChIKey: RCYIETZVNIFAGL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.52, ALogP 2.41, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: ZWJOVTUWMMBAGJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.38, ALogP 2.49, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: IYFHVTJKWKVBCO-SDXDJHTJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 505.64, ALogP 3, HBA 7, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1ccccc1
InChIKey: MMPOGQAJSXLRNV-SFQUDFHCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 5.02, HBA 3, HBD 0, PSA 36.68, QED 0.5
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PFVOHTWDBMRHOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.89, ALogP 3.8, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1
InChIKey: NAPVQLIUCQFYCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.34, ALogP 0.74, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): O=C(Nc1c(C(=O)C2CC2)oc2ccccc12)c1ccc(Cl)cc1
InChIKey: RKNRIBBLARKWCU-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 339.78, ALogP 4.93, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1
InChIKey: WALSJXAXMLIMCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.56, ALogP 4.02, HBA 7, HBD 1, PSA 110.97, QED 0.54
Compound (SMILES): CCc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: KWSUQURFQIABKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.46, ALogP 3.07, HBA 4, HBD 1, PSA 75.6, QED 0.91
Compound (SMILES): CCCOc1ccc(CN=C(S)Nc2ccccc2)cc1Cl
InChIKey: PMZYELKWWVNYCK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.87, ALogP 5.03, HBA 2, HBD 2, PSA 33.62, QED 0.44