lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1
InChIKey: IFQJLAIFSYOVAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.57, ALogP 4.77, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1ccccc1
InChIKey: YFIKTVJZVZMIMY-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 271.35, ALogP 2.32, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): N#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIKey: WBZXUIUTQRACSG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.29, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.81
Compound (SMILES): CCCCNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: IEFKXXSJIRTNCI-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 425.1, ALogP 4.27, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)n1
InChIKey: QQRWSRQIXSNZBW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 389.53, ALogP 3.8, HBA 8, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CN(C)c1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
InChIKey: MOMYHGFZBDBZFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.25, ALogP 4.01, HBA 2, HBD 0, PSA 16.13, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: HXGNAFMMPYMWTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.79, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCCCCC2)CC1
InChIKey: RUZBYWDNSHFDOX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.91, ALogP 4.46, HBA 2, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: KVXASRGLXVMQPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.83, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCOC(=O)C1=NN(C(=O)Nc2ccc(OC)cc2)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
InChIKey: XGMZKPTXMBDOEP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.42, ALogP 3.04, HBA 7, HBD 1, PSA 117.61, QED 0.49
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccncc3)c2C1c1ccsc1
InChIKey: LDLCDSUXOQQJFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): CC1=Nc2cc(C(=O)NC3CCCCC3)ccc2Sc2ccc(Cl)cc21
InChIKey: DCHSARPIACJSKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.93, ALogP 6.01, HBA 3, HBD 1, PSA 41.46, QED 0.69
Compound (SMILES): COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-AWEZNQCLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1cc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIKey: MPGKMRWMLVJCBE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 588.66, ALogP 4.71, HBA 9, HBD 0, PSA 99.91, QED 0.24
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1Cc1ccccn1
InChIKey: QNBVHUVYRYPMAV-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 366.42, ALogP 2.25, HBA 4, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1
InChIKey: DXDSVGUXUANIKU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.34, ALogP 3.72, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1
InChIKey: KLQXWCKMMSVBEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.32, ALogP 3.05, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIKey: IQEIZYLCUWZTPG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.57, ALogP 2.04, HBA 7, HBD 4, PSA 143.06, QED 0.36
Compound (SMILES): O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl
InChIKey: NMWNNVAECBLGFO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 27792.68 nM (pChEMBL 4.559999942779541)
Descriptors: MW 306.54, ALogP 3.86, HBA 4, HBD 2, PSA 67.2, QED 0.64
Compound (SMILES): Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O
InChIKey: FXTKGKYCIMVYSO-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 = 1881 nM (pChEMBL 5.730000019073486)
Descriptors: MW 269.71, ALogP 1.75, HBA 5, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1
InChIKey: TXRHPRCQSVWDGV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 3.19, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): CCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIKey: LKPOBHQMUOURDX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.4, ALogP 1.27, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): CCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIKey: LSZQUPRZSNNOKU-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 411.6, ALogP 5.33, HBA 5, HBD 0, PSA 46.09, QED 0.42
Compound (SMILES): C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O
InChIKey: VDCJZLSXVUKCOD-OOHWJJMZSA-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 542.01, ALogP 1.41, HBA 8, HBD 1, PSA 139.39, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12
InChIKey: HFWWAGBASRAYLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.35, ALogP 3.17, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(CCc4ccccc4)c3n2)c1
InChIKey: QYTHPTNFHVSQOA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.44, ALogP 3.49, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): O=S1(=O)c2ccccc2N(Cc2ccc(Cl)cc2F)c2ccccc21
InChIKey: JTSLXNXALUZZHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 373.84, ALogP 4.96, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1.Cl
InChIKey: UWIYUJNUHHHEDO-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 274.39, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1cc2nnc(SCCCCN3C(=O)c4ccccc4C3=O)n2c2ccccc12
InChIKey: PCLWQFCXGGOVAH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.51, ALogP 4.36, HBA 6, HBD 0, PSA 67.57, QED 0.27
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1
InChIKey: UFOCXXQHLJAYQA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.52, ALogP 0.54, HBA 7, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)C[S+]([O-])C3)cc1
InChIKey: HXBGQXWIZZFVDM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.47, ALogP 2.59, HBA 5, HBD 1, PSA 79.21, QED 0.85
Compound (SMILES): Cc1cccc(NC2=C(C#N)C(=O)NC3(CCCC3)S2)c1
InChIKey: PZKAUBRBLGYPFT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.4, ALogP 3.28, HBA 4, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)CCO2
InChIKey: XNWAMFICMGJADL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.26, ALogP 2.14, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(CCCO)nn21
InChIKey: YWMBACIDQVRYSD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.54, ALogP 3.54, HBA 8, HBD 3, PSA 110.53, QED 0.45
Compound (SMILES): CCN(CC)C(=O)C(C)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIKey: AGZHAIUEUKCONM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 1.2, HBA 8, HBD 0, PSA 89.25, QED 0.42
Compound (SMILES): Nc1c(N2CCN(c3ccccc3)CC2)c2ccccc2oc1=O
InChIKey: JMMKNFSLHJYTGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 2.7, HBA 5, HBD 1, PSA 62.71, QED 0.74
Compound (SMILES): CN1C(=O)NC(c2ccccc2)C2=C1CN(c1cccc(C(F)(F)F)c1)C2=O
InChIKey: BYLQCONKPQTAJL-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 387.36, ALogP 3.7, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=c1cc(COc2ccc(Cl)c(Cl)c2)nc2sccn12
InChIKey: TYLSZLXVFNYRDQ-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 327.19, ALogP 3.64, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: FRIRJPRZQAIJHG-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.86, ALogP 3.47, HBA 7, HBD 1, PSA 107.46, QED 0.45
Compound (SMILES): CC(=O)OC[C@@]1(O)C[C@]23CCC4c5ccoc5CC[C@@]4(C)C2CCC1C3
InChIKey: PTGGVIKFNQSFBY-MAGLWPRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.48, ALogP 4.21, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccc(Cl)cc1)c1ccco1
InChIKey: NVWRSONUERMFNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.79, ALogP 4.12, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccccc2)nc1N
InChIKey: PMPWPSTVTPCAGQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: FQUXGTRQWSCZGS-AQTBWJFISA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.58, ALogP 3.65, HBA 6, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): COc1cccc(C2NC(S)=NC3=C2CCc2ccccc23)c1
InChIKey: RORQBSIANNPTQQ-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 322.43, ALogP 3.98, HBA 3, HBD 2, PSA 33.62, QED 0.82
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccccc2)sc1N
InChIKey: CRLHQUMKMCJTHC-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 302.43, ALogP 3.56, HBA 6, HBD 2, PSA 56.73, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(F)cc1)C2
InChIKey: PPOYPNYEZKRGHA-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 315.34, ALogP 3.55, HBA 3, HBD 1, PSA 59.16, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2)on1
InChIKey: OGXWTYKUBSJSHO-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.76, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: ZREDUMIGCIMKFT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 2.94, HBA 7, HBD 1, PSA 102.49, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccccc2)n1
InChIKey: IJAMBXTZXRKPNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.8, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: NWZJEZPVYHKSJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 5.03, HBA 5, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): Cc1n[nH]c(O)c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: AHRZCKBBODFMPF-CYBMUJFWSA-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 297.27, ALogP 2.13, HBA 6, HBD 2, PSA 139.63, QED 0.65
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCOC
InChIKey: YOXQVBRKMNWJCP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.44, ALogP 2.7, HBA 6, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1C
InChIKey: NRTSHOPAYARHOO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.42, ALogP 1.76, HBA 7, HBD 3, PSA 140.58, QED 0.61
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1ccccc1Br
InChIKey: VTMNYPKNFAEEII-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 354.23, ALogP 2.35, HBA 3, HBD 3, PSA 66.3, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1
InChIKey: SPTJWPLSSBDADA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.41, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): Cc1nc(C)c(/C(O)=C/c2nc3ccccc3oc2=O)s1
InChIKey: USDOEGQDKZRSEB-GHXNOFRVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.34, ALogP 3.32, HBA 6, HBD 1, PSA 76.22, QED 0.73
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: WNIDXAKKFOKNEF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.36, ALogP 1.22, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(N)n1.Cl
InChIKey: POFMOEDFOLSLNJ-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 = 4376 nM (pChEMBL 5.360000133514404)
Descriptors: MW 269.35, ALogP 1.69, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: OWUZIPRWLKWLFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.45, ALogP 2.67, HBA 6, HBD 1, PSA 105.02, QED 0.55
Compound (SMILES): CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OC.Cl
InChIKey: PNYISJCLVGNXHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.87, ALogP 4.56, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): Fc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)cc1
InChIKey: ZYJAQZPOSLBTPQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.7, ALogP 4.24, HBA 8, HBD 0, PSA 43.67, QED 0.5
Compound (SMILES): Cc1c(C=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: NKPQANDNJFQHDW-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 326.31, ALogP 0.23, HBA 6, HBD 2, PSA 102.2, QED 0.61
Compound (SMILES): Cn1c(SCc2nc3ccccc3n2CCO)nc2ccccc21
InChIKey: TYIZTPRBQRRYGS-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 338.44, ALogP 3.21, HBA 6, HBD 1, PSA 55.87, QED 0.57
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: UBXNKZMEILMCBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.84, ALogP 4.52, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2
InChIKey: IWHAHSURAGHBBL-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 409.87, ALogP 2.33, HBA 4, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1csc(C)c1C
InChIKey: INFUDCDYHPXJEN-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 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCCCCC4)ccc23)cc1
InChIKey: IDPKKJVFJIIWRU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.55, ALogP 5.98, HBA 4, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): CCC(C)(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: XZKAKJJNLHHQRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.44, ALogP 2.61, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIKey: OIUDYFKPVUVMDF-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 296.74, ALogP 3.36, HBA 4, HBD 1, PSA 72.24, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(C)c2)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: QKKGVWMHGYYGNX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.59, ALogP 4.9, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: GKXNHSYDHUBQMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.31, ALogP 2.96, HBA 3, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): CC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: XDEKQHNKVKOWFG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.41, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)cc1OCCn1cncn1
InChIKey: FJJUVHWZGFWIRJ-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 245.33, ALogP 2.79, HBA 4, HBD 0, PSA 39.94, QED 0.81
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: XVXVUZIONWAVTF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.27, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COc1cccc(N=Nc2ccc3ccccc3c2O)c1
InChIKey: NYYNVKONGLWQQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)NC1CS(=O)(=O)CC1O
InChIKey: OJCUILNGXCCKAX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.31, ALogP -0.03, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): Oc1ccnc2cccc(Cc3ccccc3)c12
InChIKey: KXJJLEHHIIAZNR-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl
InChIKey: XWCXOUXWTBTXFG-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 340.7, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: SRHQSCSDNSJPTA-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.82, ALogP 3.61, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: MRBXVLFQBKNLCV-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 369.42, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIKey: XNLCISMHHOSRBF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.79, ALogP 1.56, HBA 6, HBD 0, PSA 87, QED 0.46
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1
InChIKey: QBCFTLHTEMRKJK-QINSGFPZSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 455.4, ALogP 3.29, HBA 5, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: KQVKDUBWMVNFMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.16, ALogP 3.75, HBA 6, HBD 2, PSA 101.18, QED 0.42
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)cc(-c4ccccc4)nc23)cc1
InChIKey: KIGHANJKBGICIZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 12867.25 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.38, ALogP 4.41, HBA 7, HBD 2, PSA 101.16, QED 0.54
Compound (SMILES): CCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ASYDYDUJMFZFGW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.56, ALogP 2.31, HBA 8, HBD 0, PSA 82.13, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1
InChIKey: COSJBNDYARRWGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.51, ALogP 4.6, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1ccc2ccccc2n1
InChIKey: QHJIDQGIAPCVMU-BQYQJAHWSA-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 199.21, ALogP 2.33, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)C[S+]([O-])C2
InChIKey: AYIUCVCFEKOUAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 4.07, HBA 4, HBD 1, PSA 69.98, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: ORFRYRQRUGAYHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.42, ALogP 3.87, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O
InChIKey: AGKRHAILCPYNFH-DUQSFWPASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.56, ALogP 7.3, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1
InChIKey: FBCRTCHUZLVGEP-RMKNXTFCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.43, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.65