lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(SCC(=O)c3c(C)[nH]c4ccccc34)nc(C)c2c1
InChIKey: VCSVJKZBZHYBKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1
InChIKey: VJUSTECUODBCGF-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.35, ALogP 2.55, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CC(C)(C)CN(C)C)c2n1
InChIKey: FHICUNUYPYMYTN-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 428.58, ALogP 5, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1Br
InChIKey: UECHUVBNGULLLF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 539.43, ALogP 3, HBA 5, HBD 1, PSA 112.06, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1
InChIKey: JIIYNAATOPHIPM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13818.48 nM (pChEMBL 4.860000133514404)
Descriptors: MW 484.67, ALogP 3.53, HBA 7, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): COc1cc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O
InChIKey: YYXREBRYNQVUEK-SNAWJCMRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.55, ALogP 4.19, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): COc1cccc(Cc2nc3ccccc3nc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: NDPRPARBMXAYCV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.58, ALogP 5.3, HBA 5, HBD 0, PSA 55.32, QED 0.37
Compound (SMILES): CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1Nc1ccccc1)[C@@H]23
InChIKey: WDYBNUDBPKGZLO-ANSOJVFESA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.46, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O[C@H](CNc1ccccn1)c1ccccc1
InChIKey: ZEAJXCPGHPJVNP-GFCCVEGCSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1
InChIKey: JXUOLVPYPQKQCI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.34, ALogP 1.87, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC
InChIKey: FJONZUCALPATSD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.43, ALogP 2.97, HBA 8, HBD 0, PSA 87.86, QED 0.49
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: PRYZFYUUYPMCTI-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 518.9, ALogP 7.39, HBA 6, HBD 2, PSA 97.16, QED 0.2
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)Cc1cccs1
InChIKey: CPNIVIWYBGXVMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.42, ALogP 3.19, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCOC(=O)C1CSc2nc(O)sc2C1c1ccccc1
InChIKey: RCBHPYNDWQSULX-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 321.42, ALogP 3.27, HBA 6, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: UTIUZAAAOJEBNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.87, ALogP 3.23, HBA 6, HBD 1, PSA 76.34, QED 0.65
Compound (SMILES): Cc1ccc2cc(CNC(C)C)c(O)nc2c1
InChIKey: QSDIWKWNRRZOBI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 2.75, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): CCCc1c(O)oc2nnc(C)c-2c1C
InChIKey: VHEAMOSNUXAWFI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.24, ALogP 2.45, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1
InChIKey: DOPQIXFYZWGPJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.38, ALogP 4.19, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cl.c1ccc(CNc2ccc3c(c2)ncn3C2CCCCC2)nc1
InChIKey: VKFIIEQHKBUIRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 4.55, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O
InChIKey: LCLHJCSRXDMWDP-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccccc12)c1cc(OC)ccc1OC
InChIKey: MPFWLDZYDUQJAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.42, ALogP 3.48, HBA 4, HBD 2, PSA 91.86, QED 0.65
Compound (SMILES): O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIKey: LTHZEHAKKYOLNA-VAWYXSNFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 3.7, HBA 3, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): Cn1cc(CN2CCN(Cc3ccccc3)CC2)c(-c2cccc(Cl)c2)n1
InChIKey: SBFLNOLXRYREPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.92, ALogP 4.06, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): CC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1
InChIKey: RMAPQOGTHHEPBX-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.79, ALogP 2.77, HBA 6, HBD 1, PSA 93.79, QED 0.88
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/Nc1ccc(CN2CCOCC2)cc1
InChIKey: XPPNZOBEJLLGSI-XSFVSMFZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.47, ALogP 2.09, HBA 6, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1)NC1CCCCC1
InChIKey: KTHSMSBHFARDTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.89, ALogP 3.14, HBA 4, HBD 2, PSA 91.65, QED 0.72
Compound (SMILES): COc1ccc(CNC2=Nc3ccccc3CS2)cc1
InChIKey: XJVPNXKEWSFGSO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.38, ALogP 3.72, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)c1
InChIKey: MRFXQGMQWKPFLZ-DTQAZKPQSA-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 424.48, ALogP 1.68, HBA 6, HBD 1, PSA 86.1, QED 0.46
Compound (SMILES): Cn1cc(Br)c(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)n1
InChIKey: FQHGSRAUQYSPAW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.23, ALogP 1.02, HBA 5, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccccc3O)ccc21
InChIKey: NCPGCIWQFAKYKF-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 345.4, ALogP 4.35, HBA 5, HBD 2, PSA 59.31, QED 0.56
Compound (SMILES): O=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2
InChIKey: HYRIUDWVAUBTLD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 2.04, HBA 7, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCSCC1
InChIKey: BADZROYXFCGPOV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.35, ALogP 2.72, HBA 5, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIKey: KKTFFPJFLJNMLG-VAWYXSNFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.51, ALogP 4.78, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CN(CCCOc1ccccc1F)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: QRMKNAHVZUNQBR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 273.35, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCCCN(CC)CCCN=C(S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: WIDYBWZVNBWWJA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.63, ALogP 4.33, HBA 5, HBD 2, PSA 62.52, QED 0.27
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIKey: FXWYVUODAMIQCS-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.83, ALogP 5.05, HBA 5, HBD 1, PSA 85.13, QED 0.49
Compound (SMILES): CCOC(=O)Cn1nc(/C=C/c2ccc(C)cc2)ccc1=O
InChIKey: RZWWUFUOJHRDBP-CMDGGOBGSA-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 298.34, ALogP 2.29, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c1
InChIKey: DVGZNLGTZUJESN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.42, ALogP 1.5, HBA 10, HBD 3, PSA 151.85, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: GMEOFONQEQQOKF-FPYGCLRLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.43, ALogP 3.54, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIKey: FIOPDQAMONLCJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.3, ALogP 3.78, HBA 5, HBD 1, PSA 88.33, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2ccc(Cl)cc2Cl)c1
InChIKey: UKBNDKFDPOVLGR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.21, ALogP 6.04, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccccc1
InChIKey: BEUAFINDWSQCGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.28, ALogP 1.59, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)Cc4cccc5ccccc45)sc32)s1
InChIKey: GBGYYVDQJKPHHK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.51, ALogP 5.55, HBA 5, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): O=C(CN1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: BLGGCWCDZXPDJZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.52, ALogP 1.58, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CN(C)NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XSBNXJFZZBDYGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.43, ALogP 1.67, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccc2ncccc2c1
InChIKey: GVRFPXWLYUSTFH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.43, ALogP 4.32, HBA 6, HBD 1, PSA 56.49, QED 0.48
Compound (SMILES): CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S
InChIKey: HTUJYEJCFSALEG-CCEZHUSRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.48, ALogP 4.02, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: QTCDZFZPHYKERE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.34, ALogP 2.94, HBA 7, HBD 2, PSA 142.99, QED 0.29
Compound (SMILES): N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCC2
InChIKey: QSPOLDUHQFHJCO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 89.58, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Br)cc1
InChIKey: WELBPTHNDSDSCK-AATRIKPKSA-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 313.11, ALogP 0.85, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: KGBNJAADWCEBDE-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 337.46, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccc2)n1C
InChIKey: NUHALYDVMIKWFJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.46, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1
InChIKey: KKXBTLIDLUUSIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 4.32, HBA 6, HBD 0, PSA 52.41, QED 0.5
Compound (SMILES): N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1
InChIKey: CFNBEDULJDCZKG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.56, ALogP 5.04, HBA 7, HBD 0, PSA 58.68, QED 0.33
Compound (SMILES): COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: PTDQBEDISDZCLM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.8, ALogP 1.99, HBA 6, HBD 2, PSA 85.25, QED 0.65
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccc(F)cc1
InChIKey: KWHAXEQFEJTDSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.36, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(F)ccc2C)n2nc(C)nc2n1
InChIKey: IQHIXLPFTIUWGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.3, ALogP 2.93, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)cc1
InChIKey: ARJQFJNPZZZOSH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 56.07, QED 0.57
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2OC)c1-c1ccccc1
InChIKey: YXABGJUZVOQSKH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.29, ALogP 1.5, HBA 9, HBD 0, PSA 105.16, QED 0.65
Compound (SMILES): Oc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: HVTASVIOKKMCLW-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 248.29, ALogP 3.52, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1
InChIKey: XWBXDSKIFKWRCK-OUKQBFOZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)-c1nc(S)ncc1CS2
InChIKey: RXSNAQZRAYFRHK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.36, ALogP 3.35, HBA 4, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccccc1
InChIKey: TWYZJDASIMIAPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: PIMYSBWAQQENMR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.4, ALogP 2.24, HBA 11, HBD 2, PSA 140.1, QED 0.36
Compound (SMILES): Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: WRSIRGMQCLTABN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.45, ALogP 3.09, HBA 7, HBD 1, PSA 102.53, QED 0.48
Compound (SMILES): CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1
InChIKey: KXNKUPGXISENMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.56, ALogP 6.09, HBA 8, HBD 1, PSA 109.88, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCNC3CCCC3)cc2)cc1
InChIKey: QACFWEPTYKQTOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.45, ALogP 4.57, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12
InChIKey: GVFXJBQZRGZDPE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.5, ALogP 4.84, HBA 6, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIKey: MSQBSDUETZJBNF-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 403.6, ALogP 3.16, HBA 7, HBD 1, PSA 53.52, QED 0.65
Compound (SMILES): c1ccc(CN2C3=NCCN3c3ccccc32)cc1
InChIKey: GDGPTJOHDWWUMQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.32, ALogP 2.88, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): CC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N
InChIKey: QEKMLMMPLXJHEL-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 393.54, ALogP 4.97, HBA 5, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)NCC4CCCO4)nc32)c1
InChIKey: SCZHCLLSGOKWFQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 1.5, HBA 8, HBD 2, PSA 115.05, QED 0.69
Compound (SMILES): Cc1cc(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12
InChIKey: OFKKXKXKIMLDDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.28, ALogP 4.98, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1Cl
InChIKey: JJKCNLFORIRATJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.8, ALogP 3.86, HBA 6, HBD 2, PSA 72.53, QED 0.55
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S
InChIKey: VANDCCDUPZKNFE-SOFGYWHQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.25, ALogP 2.32, HBA 4, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O
InChIKey: GTDJYRVSPHQROT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.3, ALogP 2.82, HBA 5, HBD 1, PSA 77.77, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCC1CCCO1
InChIKey: VFXPRXXTTBPVIT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.38, ALogP 1.78, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): Cc1ccc(NC(S)=NCCCN2CCOCC2)cc1C
InChIKey: SZAOSWSGSOQHGI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.46, ALogP 2.72, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): CCN(CC)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: SEMFKNVFKSUDSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.49, ALogP 4.45, HBA 4, HBD 1, PSA 49.25, QED 0.88
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1cccs1
InChIKey: WNDDUNWQVJZOGR-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 501.63, ALogP 6.27, HBA 4, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Cl)c1OC
InChIKey: CUYDOFQSBSMKIM-SOFGYWHQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.79, ALogP 4.78, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: TXNAEPDZQBVYBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.33, ALogP 3.66, HBA 5, HBD 1, PSA 68.26, QED 0.61
Compound (SMILES): O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: MLRDPANLJCFTAT-NVNXTCNLSA-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 401.36, ALogP 3.45, HBA 8, HBD 1, PSA 143.89, QED 0.46
Compound (SMILES): CCCCN=C(S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: DMNXZURCDGVAFK-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 427.53, ALogP 4.39, HBA 6, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): CC(NC(=O)NNC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F
InChIKey: CGWWWPZLVNEWBM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.22, ALogP 1.91, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1OC
InChIKey: VXXIKJGURZBJAV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.65, ALogP 4.12, HBA 6, HBD 1, PSA 51.13, QED 0.46
Compound (SMILES): Cc1c(NC(=O)CNCc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: XJFJBYXBGUIOFP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP 1.94, HBA 7, HBD 2, PSA 86.52, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCc4ccccc4C3)c1n2C
InChIKey: YYSMUJVKYPSZNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.42, ALogP 3.99, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CCOC(=O)COc1cc(C)nc2nc(-c3ccccc3)cn12
InChIKey: WLSXLGRFPAAMNJ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 59298 nM (pChEMBL 4.230000019073486)
Descriptors: MW 311.34, ALogP 2.65, HBA 6, HBD 0, PSA 65.72, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1
InChIKey: CNLKDVWPAFAZQO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 3.84, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccccc1OCC#CCn1ccnc1.O=C(O)C(=O)O
InChIKey: GAXYJANPBJVTHV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.28, ALogP 1.97, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): COCCn1nnnc1SCC(=O)c1ccccc1
InChIKey: MTGZYYXSGZDLSZ-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 278.34, ALogP 1.29, HBA 7, HBD 0, PSA 69.9, QED 0.56