lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)c(=O)c2cc1OC
InChIKey: STSVUUIAODHVNH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535, ALogP 3.37, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc5c(c34)CCCC5)c2cc1C
InChIKey: VJSRSMNDPLMVFR-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 334.45, ALogP 4.53, HBA 5, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc2ccccc2s1
InChIKey: JOTYYZZVRLAFOZ-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 348.77, ALogP 4.5, HBA 5, HBD 2, PSA 97.16, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccnc3)c2c1
InChIKey: YWDXTTPFBYGPIP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: DJYPPKXJBSHHDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.75, ALogP 3.29, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O
InChIKey: ZYHGDHUDDMHYAE-LCYFTJDESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.88, ALogP 3.22, HBA 5, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2c(OS(C)(=O)=O)c(OS(C)(=O)=O)ccc12
InChIKey: LNUOVDYXSVMVOE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.35, ALogP 0.78, HBA 8, HBD 0, PSA 116.95, QED 0.59
Compound (SMILES): NC(CC(=O)O)c1cccc(OCc2ccccc2)c1
InChIKey: WEVLKELFUCFYHL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 271.32, ALogP 2.74, HBA 3, HBD 2, PSA 72.55, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3cc2O)cc1
InChIKey: HRNSEOMPRWUKQL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 5.44, HBA 3, HBD 3, PSA 74.35, QED 0.39
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccncc1
InChIKey: NAQYUIOGSQVZRO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1O
InChIKey: MJQUHHQGUQDTCI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.36, ALogP 2.8, HBA 4, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C23)=C(O)c2ccccc21
InChIKey: JXOOVDKZKLEWMP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.33, ALogP 4.86, HBA 6, HBD 1, PSA 99.93, QED 0.51
Compound (SMILES): CC(C)(C)CC(C)(C)N1CN=C(S)NC1
InChIKey: IRMLTMTWDPYZIH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 229.39, ALogP 2.31, HBA 3, HBD 2, PSA 27.63, QED 0.71
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)c1
InChIKey: UCFKRZQSCSCSKJ-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 376.44, ALogP 4.26, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC1=CC(c2ccccc2)n2nnnc2N1
InChIKey: IDMQIZDTPHMAHG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 213.24, ALogP 1.59, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1
InChIKey: JSRBYKGVZBHYQU-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 313.38, ALogP 2.88, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(=S)n(CC)c1NC(=O)C1CC1
InChIKey: CTRMKXKXMPGFIV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.41, ALogP 2.82, HBA 6, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2
InChIKey: CDPGLRVDHJYDTL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.05, ALogP 3.29, HBA 6, HBD 3, PSA 107.61, QED 0.39
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCCCC3CC)c(=O)c21
InChIKey: NIUJUCTYTVSREC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.59, ALogP 3.53, HBA 6, HBD 1, PSA 72.16, QED 0.52
Compound (SMILES): COc1ccc(C2=C(CN(C)C)C(c3ccccc3)c3ccccc3O2)cc1.Cl
InChIKey: FRKZUJDIVDJLRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.48, ALogP 5.19, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): COc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1
InChIKey: FRQIEXKCFLSKIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.31, ALogP 4.84, HBA 4, HBD 0, PSA 54.79, QED 0.59
Compound (SMILES): Fc1ccc(Br)cc1C1C=C(c2ccc(Br)s2)Nc2ncnn21
InChIKey: AIGPQSVZUISQKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.14, ALogP 5.06, HBA 5, HBD 1, PSA 42.74, QED 0.59
Compound (SMILES): CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: OPVZRYGQJDKANF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.39, ALogP 3.66, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(N3CCCC3)nc2c1
InChIKey: BSMAHAWQWXPQEX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): CC(C)NC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIKey: AGLYXVMZMZDSOL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.46, ALogP 1.58, HBA 3, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): O=Nc1c2[nH]c3ccccc3[n+]([O-])c-2c2ccccc12
InChIKey: FGPNGERSNAXZQI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.26, ALogP 3.46, HBA 3, HBD 1, PSA 72.16, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: IRCDXKXITALMPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.82, ALogP 4.28, HBA 4, HBD 0, PSA 60.17, QED 0.71
Compound (SMILES): CC(=O)c1cccc(Nc2ccc(-c3ccccc3F)nn2)c1
InChIKey: HMTVVJKNTYKEEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.33, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COc1ccc(OC[C@@H](CO)OC)cc1
InChIKey: QRYMAKJRFNRPKN-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 212.24, ALogP 1.08, HBA 4, HBD 1, PSA 47.92, QED 0.77
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: NDMVDQYWZYVFDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.65, ALogP 2.83, HBA 7, HBD 0, PSA 88.4, QED 0.44
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1
InChIKey: WLRUIJXYBZPPOV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.46, ALogP 1.65, HBA 6, HBD 0, PSA 85.38, QED 0.71
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(F)cccc4s3)sc2c1
InChIKey: NTBSUCRASDUTRD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.36, ALogP 4.93, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1
InChIKey: HOTPBJBESHLBHP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.56, ALogP 4.31, HBA 7, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): COC(=O)Cc1ccc(O)c(N)c1
InChIKey: CEPDWEWFQRUWPP-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 181.19, ALogP 0.69, HBA 4, HBD 2, PSA 72.55, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1
InChIKey: AHNAYKOKHDHSNQ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.35, ALogP 2.89, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: IJKGTUJFZGBLDP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.57, ALogP 4.81, HBA 7, HBD 2, PSA 113.94, QED 0.36
Compound (SMILES): O=C1c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c23)C(=O)N1CCO
InChIKey: DMCHARZXDWZKSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.8, ALogP 3.73, HBA 6, HBD 2, PSA 112.78, QED 0.38
Compound (SMILES): OCCSCc1cc(Cl)cc(Cl)c1O
InChIKey: YCSNQRTVBPIBKY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.15, ALogP 2.92, HBA 3, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: BLYQANHXALTOAJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.93, ALogP 3.38, HBA 5, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O
InChIKey: FONHTANVJZLRTJ-SOFGYWHQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.28, ALogP 1.77, HBA 5, HBD 4, PSA 106.86, QED 0.51
Compound (SMILES): CC(C)(O)[C@H]1O[C@@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O
InChIKey: ACNHBCIZLNNLRS-KWSNMMCTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.56, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.63
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)F)[nH]n1
InChIKey: OTVRWKSAXMIQRR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 228.17, ALogP 2.8, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): Cl.O=C(c1ccc(Br)cc1)C(CN1CCOCC1)c1ccccc1
InChIKey: RKTJHWJHBYOHTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.28, ALogP 3.75, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: UZVBMUJEPCTJHJ-YBEGLDIGSA-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 341.75, ALogP 4.05, HBA 4, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc2c1=O
InChIKey: AGZFNWUDPUJHLU-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 376.44, ALogP 3.52, HBA 7, HBD 1, PSA 80.9, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccncc3)cc(C(=O)NCc3ccco3)c12
InChIKey: LXASIAIBWLPPPH-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 409.45, ALogP 4.31, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1
InChIKey: UREPIINNYILYFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.59, ALogP 5.09, HBA 6, HBD 2, PSA 80.48, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Sc1nnnn1-c1ccccc1
InChIKey: PWYCXXIBNGYTHN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.56, ALogP 1.33, HBA 11, HBD 1, PSA 145.38, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: UGYQPOAOLNYLLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.88, ALogP 4.25, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: UZYRGXYVKQVXIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.41, ALogP 0.66, HBA 7, HBD 1, PSA 106.84, QED 0.88
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccccc1C#N
InChIKey: CMDVTYHWTUVMPM-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 298.37, ALogP 3.54, HBA 4, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)cc1
InChIKey: BRHKJDRCBRFCSN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.32, ALogP 3.93, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccc(F)cc1
InChIKey: CZEBMZYZXCRDST-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 348.39, ALogP 3.21, HBA 6, HBD 1, PSA 74.55, QED 0.61
Compound (SMILES): Cc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIKey: APASNKQUQTZRPG-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: JHWHGQXMPXAJBH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.79, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccco2)cc1OC
InChIKey: OILWHTSKENRXNL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.28, ALogP 1.98, HBA 6, HBD 2, PSA 93.78, QED 0.51
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1C
InChIKey: ARODMHBJKOHFNU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.47, ALogP 2.6, HBA 6, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)C2C(=O)N(C)c3ccccc32)cc1
InChIKey: YOOILTDEAMEQSK-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 280.33, ALogP 2.69, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC1=S
InChIKey: ISKAUZXMBMCTFI-UVTDQMKNSA-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 346.5, ALogP 3.67, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: KXHPPCXNWTUNSB-UHFFFAOYSA-M
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 150.24, ALogP 1.89, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1
InChIKey: GBZJJIJFGDAQCH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 513.62, ALogP 2.55, HBA 6, HBD 2, PSA 120.03, QED 0.5
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)c1
InChIKey: ANVAYIKACUYXRT-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 412.56, ALogP 3.35, HBA 5, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: DKSNSMZPYHVYKD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.36, ALogP 4.2, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCCN1CN(Cc2ccccc2)CN=C1S
InChIKey: UDQGEPCHVCVEEX-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 249.38, ALogP 2.42, HBA 3, HBD 1, PSA 18.84, QED 0.83
Compound (SMILES): O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccccc1
InChIKey: BFADWOIEUIYQFR-KNTRCKAVSA-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 334.42, ALogP 3.47, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)nn1CC(=O)Nc1cccnc1
InChIKey: VFLMDYOOUNVWTD-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 376.38, ALogP 1.52, HBA 8, HBD 2, PSA 119.1, QED 0.55
Compound (SMILES): COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: LEXZXNMSSMJPKV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.39, ALogP 4.22, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1
InChIKey: AHRJZNZFSBOQKY-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 414.44, ALogP 1.75, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: MGNUILPDPJSUFD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 1.05, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1.O=C(O)C(=O)O
InChIKey: HTNZSJYXPHMAFM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.51, ALogP 2.21, HBA 5, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIKey: HUAFCKDTTZVBLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.4, ALogP 2.78, HBA 6, HBD 2, PSA 89.79, QED 0.71
Compound (SMILES): C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIKey: JBIWCJUYHHGXTC-VTUQJDIOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=C(C[S+]([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1
InChIKey: DWRLEMDHSFGCKK-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.31, ALogP 3.33, HBA 5, HBD 0, PSA 92.5, QED 0.26
Compound (SMILES): Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1
InChIKey: GKXPRRZGGMGADE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 71830 nM (pChEMBL 4.139999866485596)
Descriptors: MW 411.48, ALogP 4.39, HBA 6, HBD 2, PSA 93.46, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br
InChIKey: DLIGABDHBLZUFN-OGMQXUJQSA-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 491.34, ALogP 5.11, HBA 3, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccccc2)cc1
InChIKey: RDCOWDPBDDSINA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.42, ALogP 3.74, HBA 5, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCc2nc3nc(C)cc(C)n3c2Br)n1
InChIKey: RULWVCSONAUNIF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.3, ALogP 3.81, HBA 6, HBD 0, PSA 55.97, QED 0.51
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)Cc3cccs3)cc12
InChIKey: FYWHPWPPNWWHKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 372.45, ALogP 2.92, HBA 6, HBD 2, PSA 80.68, QED 0.67
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XWAXPFWBCXQFGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 2.22, HBA 7, HBD 0, PSA 80.29, QED 0.65
Compound (SMILES): N=C(CN1CCCC1=O)NOC(=O)c1ccccc1Cl
InChIKey: GGAVKHLSNMNBFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.73, ALogP 1.6, HBA 4, HBD 2, PSA 82.49, QED 0.5
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: MSDMSQHOLOYMKR-QMRLHJCVSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 600.77, ALogP 6.69, HBA 8, HBD 1, PSA 88.66, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1
InChIKey: NJUFKSOTQNVBHU-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.38, ALogP 3.28, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1C1CCCCC1
InChIKey: FOYWKWLNIFGTDK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.46, ALogP 3.59, HBA 5, HBD 1, PSA 78.62, QED 0.79
Compound (SMILES): CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIKey: RFLMDZCYHCLEGJ-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 324.47, ALogP 3.76, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1
InChIKey: XFBQWIQQPKAJMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.82, ALogP 3.25, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: NAVZSNBQDOGYKD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.37, ALogP 4.56, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Cc1csc2c(NC3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: IIXBHKOPEYTHQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PubChem BioAssay. Late-stage counterscreen for antagonists of kappa opioid receptor 1 (OPRK1): fluorescence-based cell-based dose response assay to identify antagonists of Sphingosine 1-Phosphate Receptor 1 (S1P1).   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.48, ALogP 4.08, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1N1CCOCC1.Cl
InChIKey: RXTDBQYSFCLVDH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.8, ALogP 3.21, HBA 5, HBD 0, PSA 51.66, QED 0.81
Compound (SMILES): Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: WGMBQYIBNHRLRP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.43, ALogP 3.15, HBA 5, HBD 1, PSA 97.39, QED 0.85
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(O)n3)c2C)cc1
InChIKey: GGIHBWIFOBNXSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.52, ALogP 3.41, HBA 8, HBD 2, PSA 103.26, QED 0.33
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: MRZTTZQUNUIFOE-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.41, ALogP 4.38, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1
InChIKey: OJRXDGGVIIHVPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 3.22, HBA 5, HBD 0, PSA 68.31, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1
InChIKey: FMKKPJVHKGIQDZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.41, ALogP 2.9, HBA 5, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIKey: ASIHNZDOPLJBGC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.28, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1
InChIKey: KRGZLBXEQXWUDV-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 490.57, ALogP 5.32, HBA 3, HBD 0, PSA 49.85, QED 0.5