lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc1ccco1
InChIKey: UCAUFTLUBFRUPJ-RIYZIHGNSA-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 432.5, ALogP 1.22, HBA 6, HBD 2, PSA 111.96, QED 0.68
Compound (SMILES): CCc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1
InChIKey: CRZICIRGTKAROR-YVLHZVERSA-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 344.39, ALogP 3.2, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(C)=O)cc12
InChIKey: NLTDUPZYZQRUTN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.33, ALogP 4.2, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): COC(=O)c1c(C(=O)NCc2ccccc2)ncn1CC(O)COc1ccccc1
InChIKey: MSBAVOSCDPTMNN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.44, ALogP 2.04, HBA 7, HBD 2, PSA 102.68, QED 0.52
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)Nc1ccccc1F
InChIKey: PAPBZRMPFARLNT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.46, ALogP 5.17, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1.Cl
InChIKey: ACOGNPJCAUNYKJ-ORFYIMQMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 883.07, ALogP -0.99, HBA 21, HBD 5, PSA 279.41, QED 0.05
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccc(=O)oc3)ccc21
InChIKey: VVRUZFJDYVELAM-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 332.36, ALogP 4.02, HBA 4, HBD 1, PSA 64.24, QED 0.62
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)ccc2o1
InChIKey: WDCAFUYXTRBZQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.48, ALogP 4.21, HBA 5, HBD 1, PSA 92.51, QED 0.52
Compound (SMILES): Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)oc2cc1C
InChIKey: XZONXVVPEJBJEW-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.28, ALogP 6.03, HBA 4, HBD 1, PSA 68.27, QED 0.44
Compound (SMILES): Fc1ccccc1CSc1nncn1NC/C=C/c1ccccc1
InChIKey: ZYRQRBLXTQCJST-RMKNXTFCSA-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 340.43, ALogP 3.97, HBA 5, HBD 1, PSA 42.74, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2o1
InChIKey: OWWARDSTBDHWBU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.15, ALogP 4.99, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2O)n1
InChIKey: UGNZEUGYQBTRAX-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 474.3, ALogP 4.82, HBA 7, HBD 1, PSA 113.86, QED 0.42
Compound (SMILES): COc1ccc(OCCCn2cccc2/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1
InChIKey: GXJMOBURHXMCRO-VXMHBOQLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.44, ALogP 3.42, HBA 6, HBD 1, PSA 89.14, QED 0.56
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1N1CCCCC1
InChIKey: YXSFDNTYXPBSRK-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 342.41, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(C)Cc1nc(O)c(C#N)c2c1COC(C)(C)C2
InChIKey: AMNKJAAWVGWZAB-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 260.34, ALogP 2.71, HBA 4, HBD 1, PSA 66.14, QED 0.89
Compound (SMILES): CSc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: RQDAHHZSFREDJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.49, ALogP 3.09, HBA 5, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): O=C(NCCCN1CCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QSKUVWKJCPWVQE-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 384.93, ALogP 2.64, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)o1
InChIKey: IFCCUPWZQBPCRR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.41, ALogP 2.82, HBA 3, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): Cc1nc2ccc(F)cc2c(O)c1SC(F)(F)C(F)F
InChIKey: XJQQDCSJVURSPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.26, ALogP 4.34, HBA 3, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: LIOAXJASPFPCTE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.37, ALogP 5.11, HBA 7, HBD 0, PSA 65.6, QED 0.38
Compound (SMILES): CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: QBXFEQRWZNFIFE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.39, ALogP 1.02, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: MLHFHLTZIRTVIE-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.63, ALogP 4.46, HBA 7, HBD 2, PSA 113.77, QED 0.41
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccco1
InChIKey: BTLLATDEVWSWGD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.37, ALogP 4.04, HBA 5, HBD 0, PSA 61.44, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: OPKMXSJVDPOJSK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.35, ALogP 4.15, HBA 4, HBD 2, PSA 84.27, QED 0.43
Compound (SMILES): CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c12
InChIKey: ALMPWUCGHISOOW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.53, ALogP 3.33, HBA 8, HBD 1, PSA 101.21, QED 0.44
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: KFXJZDILTSMDFK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.42, ALogP 4.36, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1OC
InChIKey: FCZRGYLWLUFHGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.41, ALogP 2.72, HBA 8, HBD 0, PSA 74.42, QED 0.72
Compound (SMILES): CCOC(=O)CN=C(S)n1cnc(N)n1
InChIKey: XXCZIONMFPVKET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 229.26, ALogP -0.44, HBA 7, HBD 2, PSA 95.39, QED 0.32
Compound (SMILES): CCc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: AKVRTMYWOXCHIQ-MOSHPQCFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.41, ALogP 3.7, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): CCNc1nc(N)nc(Oc2ccc(OCCOc3ccc(Cl)cc3Cl)nn2)n1
InChIKey: ZNAYCNUOKJRDDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.28, ALogP 3.23, HBA 10, HBD 2, PSA 130.19, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccs1
InChIKey: VCTKYBRBZRZBGQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.48, ALogP 4.22, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): COC(=O)c1cc(C(=O)NC(C)C2CC3CCC2C3)cc([N+](=O)[O-])c1
InChIKey: PENVKWWXDLNRLA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 346.38, ALogP 2.94, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Cc1ccc(C)c([N+]2=C3CCCCN3C(O)(c3cccs3)C2)c1.[Br-]
InChIKey: UNPVEMGFGKRYMN-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  13200 nM (pChEMBL 4.879000186920166)
Descriptors: MW 327.47, ALogP 3.75, HBA 3, HBD 1, PSA 26.48, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCc2ccccc2)ccn1
InChIKey: VABBBUJUGHBTCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.31, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1
InChIKey: SRCYLMQPESLCTJ-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 291.35, ALogP 2.71, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CCOC(=O)/C(N)=C/c1ncc(C(F)(F)F)cc1Cl
InChIKey: RZHNMHOMHLSMDN-YWEYNIOJSA-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 294.66, ALogP 2.62, HBA 4, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)N3c4ccccc4Sc4ccccc43)c3n2CCC3)cc1.[Cl-]
InChIKey: GPDVBVOJPMIQMG-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 5.53, HBA 3, HBD 0, PSA 29.12, QED 0.39
Compound (SMILES): CC1SC(NN=C2CCCCC2)=NC1=O
InChIKey: BTXOBMOZIHPJMP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.32, ALogP 1.91, HBA 4, HBD 1, PSA 53.82, QED 0.69
Compound (SMILES): Cc1cccc(N=Nc2cnc(N)s2)c1
InChIKey: ULNIXBAKBYRJCA-UHFFFAOYSA-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 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 218.28, ALogP 3.45, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2CN2CCOCC2)cc1
InChIKey: QWOQUPAJPUTNEF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.82, ALogP 3.49, HBA 4, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1
InChIKey: BLSUFFATMCNMTO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.31, ALogP 1.85, HBA 6, HBD 1, PSA 76.36, QED 0.78
Compound (SMILES): Cc1cc(S)nc(-c2ccccn2)n1
InChIKey: XFIHRBLXXUILBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.27, ALogP 2.14, HBA 4, HBD 1, PSA 38.67, QED 0.57
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: ILGKLUQMYOATNU-NTCAYCPXSA-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 446.46, ALogP 4.41, HBA 6, HBD 1, PSA 99.13, QED 0.28
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIKey: BMOBXZFTPHBPRO-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 452.92, ALogP 2.55, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): CCOc1ccc(N(C(=O)c2ccccc2Cl)C2=NC(C)(C)CS2)cc1
InChIKey: GEYIXYNLWMZWSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.92, ALogP 5.27, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)NC2CCCC2)o1
InChIKey: PZWUKSANLZBXDO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.44, ALogP 3.27, HBA 4, HBD 1, PSA 74.53, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2
InChIKey: NVQBFSJQBZVYJC-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 323.42, ALogP 3.78, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cn1cc(CCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: POVSTSAHDSXLQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.41, ALogP 2.48, HBA 4, HBD 0, PSA 43.7, QED 0.87
Compound (SMILES): COCCn1nnnc1C(C(C)C)N1CCC(Cc2ccccc2)CC1.Cl
InChIKey: MNBZJNBBOLQFDH-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 357.5, ALogP 2.97, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCC(C)NC(=O)CSc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: GGXJYBVCEFCUQL-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 373.5, ALogP 4.07, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3
InChIKey: XZJHMKMMWKCEGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.37, ALogP 2.88, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1OCC
InChIKey: DNKPWGWSAXYBOD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.56, ALogP 2.6, HBA 7, HBD 2, PSA 127.18, QED 0.43
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: VROLAYPEQMZLHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 1.94, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: BUEUUNZKRKEIHH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1
InChIKey: LCTHWPDKZFAEED-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.4, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)c1
InChIKey: VCVJOKOIBXSMMG-PTNGSMBKSA-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 417.51, ALogP 3.61, HBA 7, HBD 1, PSA 84.67, QED 0.54
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1
InChIKey: VVQZEWVOOOTEQG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.57, ALogP 3.91, HBA 9, HBD 2, PSA 118.2, QED 0.3
Compound (SMILES): Cc1ccc(C)c(-c2csc(-c3cccnc3)n2)c1
InChIKey: MIYVXAOHVGQLSK-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 266.37, ALogP 4.49, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: WSCRTPWHGXXZQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.69, ALogP 3.11, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: SVWUAMPTOSHKLT-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.37, ALogP 1.32, HBA 2, HBD 1, PSA 18.84, QED 0.43
Compound (SMILES): CC(C)c1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1
InChIKey: JPJZGVDSMSWDPD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.43, ALogP 3.26, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2CO)cc1
InChIKey: ARAJZPPGAUPOAZ-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 271.32, ALogP 2.83, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1
InChIKey: TWNPPFNPUVSOFD-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.47, ALogP 4.87, HBA 4, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIKey: VEWIRKVNHZJDKT-QQJYNPJZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.65
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(C)=O
InChIKey: UEZVBOAPPSWNQN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.32, ALogP 0.61, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CC(=O)c1ccc2cccc3c2c1N=CN3C
InChIKey: VKJQFNRCZGVCOT-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.26, ALogP 3.15, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): Cn1c(C(O)C(O)c2ccccc2)nc2ccccc21
InChIKey: ZTOGQAVRCDLHLI-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 268.32, ALogP 2.34, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: SLCLFCFWDHBVAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.39, ALogP 2.93, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)c1
InChIKey: YHHRQXSHKHJEAT-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 408.53, ALogP 4.23, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): NC(S)=Nc1cccc2cccnc12
InChIKey: FPTWSXFODBCVFM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 203.27, ALogP 2.11, HBA 2, HBD 2, PSA 51.27, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIKey: OKUDLRWYVQPPKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.43, ALogP 4.57, HBA 8, HBD 1, PSA 124.57, QED 0.27
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1OC
InChIKey: JSDVJMOIUAOCKP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.56, ALogP 5.94, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): CCOCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: FWNHZNPUSBEVER-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 432.93, ALogP 3.68, HBA 6, HBD 0, PSA 75.63, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC(C)C)C=C2C1=O
InChIKey: OJWKZSVQJZZDIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.46, ALogP 2.47, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): CCCCN(CCCC)C(=O)c1nsnc1-c1ccccc1O
InChIKey: JHCFGQUKCJFDDS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.46, ALogP 3.95, HBA 5, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): Cc1ccc(-c2noc(N=O)c2NO)cc1
InChIKey: CYWOQMBDVZMPPE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.2, ALogP 2.85, HBA 6, HBD 2, PSA 87.72, QED 0.61
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccco2)[nH]n1
InChIKey: VNCRDZGBWFUPGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP 3.04, HBA 3, HBD 2, PSA 62.05, QED 0.71
Compound (SMILES): CCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIKey: SBUVOAYIBFERCL-VQHVLOKHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.39, ALogP 3.28, HBA 3, HBD 1, PSA 49.81, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: AJVSSGNKSYTTHY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.41, ALogP 2.7, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: SSEDGHBVURXDHM-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 257.36, ALogP 3.29, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIKey: OOFJLPXTMMWITI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.47, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXBIWPWZSNCBJM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.42, HBA 3, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: STLANVPBNLOVOP-YRNVUSSQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.53, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: VIEGXZPXGYXDFZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.37, ALogP 1.64, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccc(C)s2)c(OC)c1
InChIKey: OKURQSZNAOCBKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.53, ALogP 2.08, HBA 6, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCCN3CCOCC3)cc12
InChIKey: DIEQZPUBRSMDCG-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 367.45, ALogP 1.86, HBA 7, HBD 2, PSA 75.44, QED 0.65
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2ccc(NN)cc2)cc1
InChIKey: IULNVWCMNWGYSH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.39, ALogP 2.93, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3CC2C)c1
InChIKey: GFIIJTKZYGPIAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 1.73, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): Cc1cccc(Cn2c(C(C)O)nc3ccccc32)c1
InChIKey: LGMRTDDVDMYGIO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.34, ALogP 3.45, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1CCN(CC)CC.Cl
InChIKey: WVGYVRMDEVCROI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 3.16, HBA 4, HBD 0, PSA 34.47, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC2CCCCCCC2)CC1.O=C(O)C(=O)O
InChIKey: OPSNBDCTVYOYKD-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 325.45, ALogP 1.99, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): [Br-].c1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1
InChIKey: FTAMCKGIOAQWPY-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 279.39, ALogP 3.54, HBA 2, HBD 0, PSA 8.81, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIKey: RLDMRPHRFBJWCC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.44, ALogP 2.39, HBA 4, HBD 1, PSA 86.79, QED 0.76