lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: UNHUQUFLJQWSPR-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 496.62, ALogP 5.53, HBA 8, HBD 1, PSA 93.1, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: SPUHWLNYCWEBKZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.31, ALogP 3.95, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): COC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: CZVMEYOPRBGLDF-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 524.84, ALogP 3.62, HBA 6, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): COc1cccc(-c2noc(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1
InChIKey: DDVRVEOEJKWZST-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.32, ALogP 2.52, HBA 8, HBD 0, PSA 109.11, QED 0.52
Compound (SMILES): C#CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIKey: BITHABUTZRAUGT-LJQANCHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.42, ALogP 2.91, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): Br.CCCCCCCCCCn1ccc(=N)cc1
InChIKey: XZQDEJNZYKZZER-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.39, ALogP 4.11, HBA 2, HBD 1, PSA 28.78, QED 0.62
Compound (SMILES): CCCN1CN(CCc2ccccc2)CN=C1S
InChIKey: ARGCIHHMIAHJBU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 263.41, ALogP 2.46, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: VKKNLOXVKZPRTP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): CCCC1Cc2nc(N3CCCCC3)c(C#N)cc2CO1
InChIKey: KRNAFDDKNWHFKO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 3.18, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): Cc1c(C(=O)OCC(=O)N2CC(C)OC(C)C2)oc2ccc(Br)cc12
InChIKey: QZJRBHNRFMZSMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.26, ALogP 3.3, HBA 5, HBD 0, PSA 68.98, QED 0.73
Compound (SMILES): Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])n1
InChIKey: IFDGERBZNBLBRL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.15, ALogP 3.64, HBA 4, HBD 0, PSA 65.26, QED 0.64
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIKey: HTOVIECVYFLKKU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 3.01, HBA 9, HBD 1, PSA 87.11, QED 0.54
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIKey: BEYTXTFEYCNHIB-BQYQJAHWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.31, ALogP 3.22, HBA 5, HBD 1, PSA 98.9, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: BTURFDFZCYITAI-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCCC1
InChIKey: MPBILZIRZXHSDU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.4, ALogP 3.08, HBA 5, HBD 0, PSA 97.59, QED 0.56
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1cccs1
InChIKey: ICVSNZOVFKOQLG-OQLLNIDSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.53, ALogP 3.65, HBA 8, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCc1ccco1
InChIKey: FGAXDYJASOBACC-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 383.41, ALogP 2.93, HBA 7, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIKey: WAJAMHWHDXAAQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.57, ALogP 5.07, HBA 7, HBD 1, PSA 78.27, QED 0.38
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)c2ccccn2)cc1
InChIKey: VMHBROYMJYGJLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.3, ALogP 0.93, HBA 5, HBD 2, PSA 89.55, QED 0.8
Compound (SMILES): CC1(C)CC2=Nc3cc(Cl)ccc3SC2=C(O)C1
InChIKey: QZIVKBVZTKZHCY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.79, ALogP 5.11, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): CC(C)OC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: PMWUBZNMXMPBQR-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 = 4452 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.46, ALogP 4.26, HBA 5, HBD 0, PSA 52.08, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: WLLYJAYQYUTTET-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.49, ALogP 5.31, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1.[Br-]
InChIKey: HETNHCAMVFRRBP-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.48, ALogP 5.19, HBA 3, HBD 2, PSA 53.21, QED 0.45
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])c(Cl)c1
InChIKey: DYZDXNYCPZCSEA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.78, ALogP 2.89, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): O=C(N/N=C\c1ccccc1O)c1ccccc1O
InChIKey: OMCYEZUIYGPHDJ-DHDCSXOGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: DDLFOVZEVWHNME-LJQANCHMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.91, ALogP 4.49, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C(F)(F)F)ncn3)c2c1
InChIKey: JXHGRJGMIVLFGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCOC(=O)c1ccccc1-n1c(C)cc(C2N=C(N)Nc3nc4ccccc4n32)c1C
InChIKey: QHAIEBOURHDECY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.5, ALogP 3.91, HBA 8, HBD 2, PSA 99.46, QED 0.48
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O
InChIKey: ZPALKBJEBGHQFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.9, ALogP 4.69, HBA 4, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): CN1N=C2c3ccccc3CCC2C1c1ccc(Cl)cc1
InChIKey: SENURBWXHFEHJM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 296.8, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIKey: JAHLICDNLQVRJG-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 384.43, ALogP 2.02, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Br)cc21
InChIKey: KRXUNESFGUBPOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 348.22, ALogP 4.75, HBA 3, HBD 1, PSA 49.66, QED 0.81
Compound (SMILES): CSc1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1
InChIKey: FIYZHRFIVIPMNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.39, ALogP 3.25, HBA 5, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: DTXZVZNHPCTSJR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.53, ALogP 2.49, HBA 8, HBD 1, PSA 98.98, QED 0.3
Compound (SMILES): COc1ccc2[nH]c3ccc(OC)cc3c2c1
InChIKey: YQKMWXHJSIEAEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.26, ALogP 3.34, HBA 2, HBD 1, PSA 34.25, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: UYYQKLFHMYQRSN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.32, ALogP 3.27, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCOCC2)c2cccnc2c1O
InChIKey: QKKROWQKHDNSGW-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  15777 nM (pChEMBL 4.802000045776367)
Descriptors: MW 289.29, ALogP 1.68, HBA 6, HBD 1, PSA 88.73, QED 0.68
Compound (SMILES): CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1ccccc1OC
InChIKey: HMOSXYAZVOSXSR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.54, ALogP 4.28, HBA 9, HBD 1, PSA 104.82, QED 0.29
Compound (SMILES): COc1ccc(-c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1
InChIKey: QFQXXEYEUFHIMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.52, ALogP 4.66, HBA 8, HBD 1, PSA 87.75, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1csc([N+](=O)[O-])c1
InChIKey: YPKBXXGFNVFZKJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: ZQWLHJKRSHPQKB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2581 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.36, ALogP 2.65, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: LSLYTNAOMGBHIT-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 301.39, ALogP 3.44, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: DJHFXEIOKNXAHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: PIBVXTJSTYQFHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.55, ALogP 3.52, HBA 5, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): COc1ccc(-c2n[nH]c(N=Nc3ccc(O)cc3)n2)cc1
InChIKey: QXOSWWINRFHISZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 3.6, HBA 6, HBD 2, PSA 95.75, QED 0.72
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIKey: VMNJCMKMYUPVQX-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 480.53, ALogP 3.82, HBA 7, HBD 1, PSA 106.15, QED 0.36
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(O)n2)c1C
InChIKey: BQDXEFOCFJIGIA-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 3.91, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Clc1ccccc1OCc1nc(-c2ccncc2)no1
InChIKey: KICGTBMPZOAUDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.71, ALogP 3.36, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): CCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HJQICEMBGGBGSI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 443.51, ALogP 3.01, HBA 6, HBD 2, PSA 106.12, QED 0.46
Compound (SMILES): C=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: NDUGPIMJRINQGZ-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 364.35, ALogP 4.65, HBA 5, HBD 0, PSA 55.14, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cn1)c1cncc(Br)c1
InChIKey: LBUFQASGKQYSAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.1, ALogP 3.13, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12.Cl
InChIKey: XMEVHPAGJVLHIG-PNYJHNNPSA-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 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1
InChIKey: OYFMNTJVLCVUTF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.47, ALogP 2.41, HBA 9, HBD 2, PSA 122.65, QED 0.66
Compound (SMILES): Oc1cc(-c2ccccc2Cl)c2c(n1)CCC2
InChIKey: BELIUNVLICTPMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.71, ALogP 3.6, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): CCN=C(S)Nc1cc(C)ccn1
InChIKey: VBVITVOHHAMDQM-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 195.29, ALogP 2.11, HBA 2, HBD 2, PSA 37.28, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HVGLFLIESXIOPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 3, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2
InChIKey: KPAJBGDOAXZQTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 3.27, HBA 6, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1
InChIKey: FAGVFOHEWHINLO-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 329.4, ALogP 2.15, HBA 5, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: WSXIJTIFOWCMIQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 548.61, ALogP 7.28, HBA 4, HBD 4, PSA 115.56, QED 0.17
Compound (SMILES): O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F
InChIKey: DLWWXNCKLDCKBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.47, ALogP 5.2, HBA 5, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccc(F)cc3)n2C)c2ccccc12.O=C(O)C(=O)O
InChIKey: GJIARZWGQZKWQE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35868 nM (pChEMBL 4.445000171661377)
Descriptors: MW 361.42, ALogP 5, HBA 4, HBD 1, PSA 39.08, QED 0.54
Compound (SMILES): CC1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: ODTOLAGVQAXYAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.39, ALogP 3.81, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VOOOXSFZYLEWJG-JXAWBTAJSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.61, ALogP 4.01, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): Oc1[nH]c2ccccc2c1C1=NCCCC1
InChIKey: LSNJKBDFWVOLQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.27, ALogP 2.85, HBA 2, HBD 2, PSA 48.38, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: VTPFWASNUARPNS-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 333.41, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCC3)c(C)c2)cc1
InChIKey: ITJLTWRCIAAQOM-XDJHFCHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.47, ALogP 4.54, HBA 4, HBD 1, PSA 65.36, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Br
InChIKey: ANBZDQHAFYSIQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 4.46, HBA 4, HBD 1, PSA 60.7, QED 0.73
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: MUOIGAUENLOPBE-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 463.99, ALogP 5.69, HBA 6, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: USIMFNPNPLMUQT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.54, ALogP 2.42, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)cc1
InChIKey: YONCFBGTQIMFQN-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.41, ALogP 3.99, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: QITGCGNZEURVBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 3.53, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N(C)C)nc32)cc1
InChIKey: RIOMZFPBFHOKAX-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.32, ALogP 1.25, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CCl
InChIKey: IBNJYMSLQFJRQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.69, ALogP 2.73, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1
InChIKey: QCXNUUVSDHGCKX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.45, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1
InChIKey: IXDJYQQQIXMOAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 3.07, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c1
InChIKey: GMANOFLSVWBGTE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: IGLRLHKEXKPSPL-KGENOOAVSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(-c2cccs2)[nH]n1
InChIKey: PQRWBAZSQJSTMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.36, ALogP 4.25, HBA 5, HBD 3, PSA 106.49, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CSc2nnc3n(Cc4ccccc4OC)c(=O)c4ccccc4n23)o1
InChIKey: WMXKAMUZZNSRQA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.51, ALogP 3.77, HBA 10, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2ccccn2)s1
InChIKey: QIRCUAHZEDENKZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 0, PSA 82.77, QED 0.74
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2nc1O)CC1CCCO1
InChIKey: GGNAEMSQXQYFTF-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 488.59, ALogP 4.12, HBA 9, HBD 1, PSA 98.42, QED 0.36
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2
InChIKey: SDILSNVRGSVYPJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.45, ALogP 3.97, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: CZXNCDNJBVBOJX-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 500.56, ALogP 5.73, HBA 4, HBD 3, PSA 103.95, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccccc3)cn12
InChIKey: PKVZGMJEOAJCSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.51, ALogP 4.47, HBA 5, HBD 0, PSA 40.85, QED 0.49
Compound (SMILES): CNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: KUDPDUPZQRUHDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCCCC3)CC1
InChIKey: ITRBFGVNYFNNLI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.45, ALogP 1.89, HBA 5, HBD 1, PSA 76.46, QED 0.84
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c4ccccc4n3)ccc2c1
InChIKey: ITPCMXJDFRGWKJ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 21696 nM (pChEMBL 4.659999847412109)
Descriptors: MW 572.62, ALogP 5.66, HBA 8, HBD 1, PSA 104.45, QED 0.25
Compound (SMILES): COc1ccccc1CN1C(=O)[C@@H]2C(CCC(N)=O)NC3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O
InChIKey: TZIYRSKDYRAYQK-KMXYGCORSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 496.95, ALogP 1.84, HBA 6, HBD 3, PSA 130.83, QED 0.52
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1
InChIKey: CHLRUDOYCKHJST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 4.13, HBA 7, HBD 1, PSA 93.9, QED 0.48
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(OCC)c2)n1
InChIKey: GFZMOTSQDPXJTM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 275.31, ALogP 1.73, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)n1
InChIKey: QLYAYLLNMYASPE-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 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CSc1nc(N)c(N=Nc2ccc([As](=O)(O)O)cc2)c(O)n1
InChIKey: UDSHJJLSLFLOEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.24
Compound (SMILES): COc1ccc(C(C)NCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1
InChIKey: HJQQHUQIDZOELS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 433.59, ALogP 6.36, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: FXBZGRAJYQNAFJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.39, ALogP 3.21, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ALUCHPXHTQGWSD-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.87, ALogP 5.27, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: NTBUVESVAMWGTJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.48, ALogP 4.27, HBA 5, HBD 2, PSA 97.64, QED 0.63