lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCNC(=O)c2c(Cl)nc3ccccn23)cc1
InChIKey: ZWGJNERVOHMPPI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4360 nM (pChEMBL 5.361000061035156)
Descriptors: MW 399.88, ALogP 3.87, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): COc1ccc(CN2CSC(=S)N(Cc3ccc(OC)cc3)C2)cc1
InChIKey: WFLVKCLJXXUYGU-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 374.53, ALogP 3.95, HBA 5, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): N#Cc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: DZSZJGUENGYDGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: HWAYWXRSVANSSV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 439.49, ALogP 3.21, HBA 6, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: GQPRAORODVEHEE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.53, ALogP 2.94, HBA 5, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccn1
InChIKey: WELHRMTUCZNIGI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13428.48 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.28, ALogP 2.32, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COCc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BEOLHOQREKVUCY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.83, ALogP 3.8, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: OUPFBMURMOHKSS-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.5, ALogP 5.08, HBA 5, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): CC(=O)c1ccc2c(c1)N(C)c1ccccc1S2
InChIKey: DGQXIDAJSBKRMJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 255.34, ALogP 4.12, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(CN1CCN(C(=O)OCC)CC1)c(O)c1ccccc12
InChIKey: ATHDXGIEWLVIJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.5, ALogP 4.05, HBA 7, HBD 1, PSA 92.45, QED 0.6
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: ASVYLSLJHPYBNG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.39, ALogP 1.82, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: DAYTWLNFZYLLIE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.44, ALogP 3.36, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: NGSAPFRFYWZVNF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.4, ALogP 3.24, HBA 4, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nccc(NCCN2CCOCC2)n1
InChIKey: IXXGHQIWFRZYAB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.81, ALogP 2.54, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: FQOITVYFRAXELU-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 271.34, ALogP 2.73, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): COC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12
InChIKey: DFBRNJXUGMDEBP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 3.74, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: KZYUHNSMYRDTKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.48, ALogP 4.46, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SWVHVHIECOEGQD-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 529.04, ALogP 5.96, HBA 7, HBD 1, PSA 98.5, QED 0.27
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: SGULPJOIDHXXTH-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): CN(C)c1cc(Cl)c2nonc2c1N
InChIKey: UZRWNDUAEJYSCT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 212.64, ALogP 1.52, HBA 5, HBD 1, PSA 68.18, QED 0.73
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-GTCVFCFLSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 2724 nM (pChEMBL 5.570000171661377)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N2CCCCCC2)c1C
InChIKey: JJLSXJUIHYRBOV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.42, ALogP 2.83, HBA 5, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2.Cl
InChIKey: BJQPGOPKWMGMGH-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 261.37, ALogP 3.48, HBA 3, HBD 0, PSA 30.82, QED 0.83
Compound (SMILES): O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3
InChIKey: MKFHVKKZYJCGRL-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.31, ALogP 2.95, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)C(NCC2CCCCC2)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: FZAKJNBYZUGBDD-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 352.48, ALogP 4.54, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: OJXRENGVQIIANA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): N=C(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2o1
InChIKey: DHIFDKNHQLDJRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.46, ALogP 3.2, HBA 6, HBD 3, PSA 128.39, QED 0.24
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: HQCFZNPEJFNWGY-UIOOFZCWSA-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 561.52, ALogP 4.71, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)C4CCCCC4)CC3)n2)c1
InChIKey: VSSKQYMEQGMUAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.53, ALogP 4.05, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OC)c1OC
InChIKey: MOUCQHDJDZLDAS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 5.39, HBA 6, HBD 1, PSA 82.82, QED 0.44
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-DKIZFLIUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3ccccc3C)c2c1
InChIKey: BMMHHMVCKXMBQZ-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 353.49, ALogP 4.73, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: VAWFZUWSZZTPCO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.62, ALogP 4.56, HBA 7, HBD 2, PSA 108.85, QED 0.17
Compound (SMILES): Oc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: LGDZXLIPFNMOAE-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 327.37, ALogP 2.7, HBA 7, HBD 2, PSA 69.4, QED 0.71
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: DJJMEDMJLUDKOM-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.44, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C(C)(C)C)oc2N2CCOCC2)cc1
InChIKey: KJCBWQHXYUPGFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 2.95, HBA 6, HBD 0, PSA 72.64, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1COc2ccccc2O1
InChIKey: CUHOLZBVSBCXCB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.4, ALogP 3.32, HBA 7, HBD 1, PSA 78.91, QED 0.75
Compound (SMILES): C/C(=N\c1ccccc1N)c1c(C)cc(=O)n(O)c1O
InChIKey: SGJLINMLDNLWOS-CXUHLZMHSA-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 273.29, ALogP 1.82, HBA 6, HBD 3, PSA 100.84, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2-n2ccnc2)c1
InChIKey: BMBIEPWPQGXTHC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.36, ALogP 1.7, HBA 6, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2Cl)CC1
InChIKey: NGAJEMYQZAUYQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.99, ALogP 2.63, HBA 7, HBD 0, PSA 99.85, QED 0.55
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(O)nc3)s2)cc1
InChIKey: NQMNJLYSHKHSCG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 369.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.79, QED 0.52
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: KUFGVVRRNFOLBP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.25, ALogP 3.18, HBA 6, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O
InChIKey: HWLQJERZQQSDMC-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 496.66, ALogP 4.69, HBA 8, HBD 1, PSA 76.46, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1C
InChIKey: IRCKNVKKQDYIDS-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 499.6, ALogP 4.93, HBA 10, HBD 1, PSA 111.39, QED 0.22
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2CC1C
InChIKey: VUYZMMKGMLGODL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.59, ALogP 3.54, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)CCl)cc1
InChIKey: WTUJTYDYKXFWIR-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 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: JINCUPVACKAPQS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.53, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: PIXQTRVQSZWOPZ-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 468.51, ALogP 2.68, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: BJJJURJDGNMQLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.19, ALogP 3.56, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1
InChIKey: XZRAPRHDIBCXOT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.64, ALogP 4.9, HBA 4, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CSUKPXBFQCQOLL-VTISBKLCSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 587.72, ALogP 5.34, HBA 5, HBD 0, PSA 71.85, QED 0.27
Compound (SMILES): O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: KGEUFHCMMOTZMI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.21, ALogP 4.4, HBA 5, HBD 1, PSA 90.06, QED 0.52
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1nccs1
InChIKey: WGUFNWHDWQOIHD-SOFGYWHQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.33, ALogP 2.75, HBA 5, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): Cc1cccc2nc(=S)n(C(=O)c3ccco3)n12
InChIKey: DZKXHZLHRCIBHX-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 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2
InChIKey: KMMOBCXLHOOSGS-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 269.35, ALogP 2.82, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccco1
InChIKey: SABREFHAUGYDOQ-PKNBQFBNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.31, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): COc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2cccs2)CC1.Cl
InChIKey: BPASMERXDNINHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.62, ALogP 3.7, HBA 8, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): CCOc1ccc2nc(NC(=O)COC)sc2c1
InChIKey: SZPFSGXHTVEACE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.32, ALogP 2.28, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): C#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: CWNSGIIQKNPWGE-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 4870 nM (pChEMBL 5.311999797821045)
Descriptors: MW 382.49, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NC(S)=Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: ODQYVFLWNBEQBS-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 423.56, ALogP 4.65, HBA 3, HBD 2, PSA 70.89, QED 0.36
Compound (SMILES): CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1
InChIKey: WHLQQOPJXRTWRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.4, ALogP 4.92, HBA 3, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N[C@H](c2ccccc2)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n(C)n1
InChIKey: XFQNPVRVZXSQSI-IQURWINISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.61, ALogP 5.65, HBA 4, HBD 2, PSA 76.02, QED 0.36
Compound (SMILES): Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc(Br)s3)sc2c1
InChIKey: SETJGDSAPABMPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.4, ALogP 3.74, HBA 6, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N(Cc1ccccn1)Cc1ccco1)C(=O)C(C(C)C)O2
InChIKey: UPWUOCNVPLQUKN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.51, ALogP 3.96, HBA 5, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): CCOc1ccc(N2Cc3ncccc3C2=O)cc1
InChIKey: MZSIHQVJLSKDQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: XAFSFXYJOJWLJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.9, ALogP 3.72, HBA 5, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c1
InChIKey: SNBKITNIKCHMEY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.49, ALogP 4.3, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1C
InChIKey: UMEPNQABIIPKEI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.84, ALogP 3.35, HBA 5, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIKey: DNKXRGQBJQEZRL-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.18, ALogP 4.75, HBA 2, HBD 3, PSA 53.16, QED 0.37
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(Br)cc2)no1
InChIKey: LHHCNRHXTIQIMJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.17, ALogP 4.17, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: QUFNMVCJCFJDQQ-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 321.38, ALogP 3.66, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): COc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: ALDXCMYZXVQBIB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.32, ALogP 2.39, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1
InChIKey: WVHGWRIQXAZCHU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.58, ALogP 4.83, HBA 8, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(O)c3)cc12
InChIKey: VLEKUAHIZAVEHJ-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 349.42, ALogP 4.35, HBA 5, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3cc(C)c(C)cc32)cc1
InChIKey: XLIIDMLPBLNVLH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.4, ALogP 2.78, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)n1
InChIKey: SXSMPLBEKNNXFG-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 363.33, ALogP 3.39, HBA 7, HBD 1, PSA 116.09, QED 0.44
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZXPQRKASESPIBB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.87, ALogP 5.01, HBA 5, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): CCN(CC)CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: SKMWLGRKOJSJSD-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 406.58, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CN([C@H](C)[C@@H]1CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@]31C)CO2
InChIKey: JVEDHWWWBFCUKI-JVULLFNSSA-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 467.69, ALogP 6.26, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(C2Nc3cccc4cccc(c34)N2)ccc1Cl
InChIKey: QNPAWQQYFSBQPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.76, ALogP 4.94, HBA 4, HBD 2, PSA 67.2, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1
InChIKey: NXOFLKSZXPKUKS-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 350.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: RMBBGYYJTMLZBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COC(=O)/C=C1\OC(c2ccccc2)=CC1=O
InChIKey: BNDXBUTZZWDWHM-WQLSENKSSA-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 230.22, ALogP 1.68, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): Sc1nc2cc(Br)c[nH]c-2n1
InChIKey: AOLQXGYCKFKIPQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 230.09, ALogP 1.96, HBA 3, HBD 2, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2ccc(CC#N)s2)cc1
InChIKey: IZPNLJLNKZVUKS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.31, ALogP 3.05, HBA 4, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): CN1CCN(c2ccnc(-c3ccoc3)n2)CC1
InChIKey: GQLQEIRKPRDBPG-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): C[C@@H](C(=O)O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ONHBACUWLNRRHA-JHGBEIFQSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 4.4, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: UVSPKKJKXDTKMJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.37, ALogP 2.55, HBA 6, HBD 1, PSA 89.27, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: MHLZECTWMLRAJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.5, ALogP 4.41, HBA 5, HBD 2, PSA 80.57, QED 0.63
Compound (SMILES): CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC
InChIKey: LODJSXBABMGWNE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 593.72, ALogP 6.29, HBA 8, HBD 0, PSA 84.92, QED 0.22
Compound (SMILES): CCC1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O
InChIKey: NKWAPYGPOASLEV-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 295.38, ALogP 4.01, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: RBCMRDFTUCSOLB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 1, HBA 8, HBD 0, PSA 76.38, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)OCO2
InChIKey: KQEDHQBKCPFYND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.2, ALogP 1.98, HBA 4, HBD 1, PSA 56.79, QED 0.81