lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1Cn1nnc2c(N3CCCC3)ncnc21
InChIKey: WIGRRKPGHRGTMM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.78, ALogP 2.52, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: BDZPNMZNYLJNKG-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.34, ALogP 2.36, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: RVXOTSWVNOHJFY-ZBFCSYKESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.41, ALogP 4.03, HBA 7, HBD 1, PSA 122.03, QED 0.46
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIKey: YHXAHURDOPRQCT-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 430.34, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)CC1c2ccccc2CC(C)(C)N1C
InChIKey: UKYROQSLELFTPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOC(=O)CCc1c(C)nc2cc(-c3ccccc3OC)nn2c1O
InChIKey: KJHZBECGKQQUIZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.39, ALogP 2.91, HBA 7, HBD 1, PSA 85.95, QED 0.68
Compound (SMILES): CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: QQKRCQSFGQFOBF-RGEXLXHISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 3.49, HBA 5, HBD 0, PSA 62.21, QED 0.57
Compound (SMILES): COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIKey: OCEQMHDTOSIFJP-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 485.59, ALogP 3.17, HBA 9, HBD 0, PSA 99.44, QED 0.34
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1
InChIKey: YCJYGQNYTNGXDJ-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 499.66, ALogP 3.14, HBA 7, HBD 0, PSA 86.71, QED 0.55
Compound (SMILES): CCN(CC)c1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N
InChIKey: SKEPZBWZVMRFSJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.41, ALogP 3.92, HBA 5, HBD 0, PSA 65.7, QED 0.71
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: MEEVWOWSROJBPU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.56, ALogP 2.06, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): COc1ccc(C(=O)n2cnnc2N)cc1
InChIKey: GEWIUKZEFCKWDD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  7588.07 nM (pChEMBL 5.119999885559082)
Descriptors: MW 218.22, ALogP 0.56, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: WLKIYWPMIDTZKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.63, ALogP 3.3, HBA 8, HBD 1, PSA 85.69, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZMWRIVSDCBYXAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)N1CCCC1
InChIKey: SUQTVGBICGDRBA-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.36, ALogP 2.45, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2o1
InChIKey: MKWGLCQFMWMFIS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.87, ALogP 5.29, HBA 6, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): CCn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: GICUDSHECYQJKN-VQHVLOKHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.3, ALogP 3.09, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C
InChIKey: SMLYCPBSJLOVPD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 3.08, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): CCN(CC)CC.CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: ANVKFGXUTOSSME-CTMPBGLUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.57, ALogP 2.93, HBA 7, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: ZDFSRZOEMLNZQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.42, ALogP 2.42, HBA 10, HBD 0, PSA 92.25, QED 0.47
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1
InChIKey: RTYVNRXOXPEONS-RGEXLXHISA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.61, ALogP 3.8, HBA 6, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1
InChIKey: HIQGYGUQWKVYMC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.42, ALogP 3.89, HBA 4, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(O)nc12
InChIKey: CODJBMHVEMLILI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1N/C=C\[N+](=O)[O-]
InChIKey: YWPFGPVRLBUCRW-WAYWQWQTSA-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.17, ALogP 1.54, HBA 4, HBD 2, PSA 92.47, QED 0.58
Compound (SMILES): O=C1CSC(=S)N1c1cccnc1
InChIKey: KSXXJFQERZBGMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.28, ALogP 1.45, HBA 4, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C
InChIKey: HOWVURCHNARHFC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.51, ALogP 3.89, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): C=CCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1
InChIKey: YHXDDMUMJBSSBV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 94340 nM (pChEMBL 4.03000020980835)
Descriptors: MW 373.92, ALogP 3.62, HBA 8, HBD 1, PSA 80.66, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC(C)C)c(OC)c1
InChIKey: VCWNKSJKFCNZRZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.5, ALogP 5.59, HBA 6, HBD 0, PSA 58.4, QED 0.35
Compound (SMILES): Cc1cccc(NC(S)=NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: XWMMDWNLNSEVAS-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.79, ALogP 5.32, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NC3CCCc4ccccc43)n2)cc1
InChIKey: COPPKCHAWAJUQO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): CCCN(CCC)CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: XVLQKWUHSJTRNZ-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 479.64, ALogP 3.54, HBA 7, HBD 1, PSA 99.89, QED 0.31
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NCc4ccco4)s3)c(=O)oc12
InChIKey: VMFUKLIOWOJGFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.4, ALogP 3.92, HBA 8, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: JGQCYXDTOKVEGV-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 385.89, ALogP 4.9, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2
InChIKey: OVXOUHKIRNFJRG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 479.44, ALogP 4.74, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CS(=O)(=O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIKey: DUEWFOFRDMJLKF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.27, ALogP 1.78, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: GZFWPCFOWXBLQN-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 404.42, ALogP 2.56, HBA 8, HBD 2, PSA 104.35, QED 0.61
Compound (SMILES): CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIKey: QKGLFPVXENPUSF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 3.86, HBA 6, HBD 0, PSA 49.15, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C1CCCO1
InChIKey: NNXZBXSVDZAPFJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.85, ALogP 3.26, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: FDQJDAAZHWTNNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.48, ALogP 3.48, HBA 8, HBD 2, PSA 129.12, QED 0.37
Compound (SMILES): O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DSGXRODWBIBRGI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.48, ALogP 2.53, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(CC(=O)NCc3ccco3)coc2c1
InChIKey: LNYUKGHIHVBWDO-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 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: JMRBVWREYLDWFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 2.24, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C1
InChIKey: DHZAFPPAOWNXBI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.62, ALogP 2.51, HBA 6, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): COC(=O)C1=C(Nc2ccc(OC)cc2)C=C(C)C(C(=O)OC)C1c1ccc(C)cc1
InChIKey: JIEKOVLBZONABQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.49, ALogP 4.38, HBA 6, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): COc1cccc(C(=O)/C=C2\Sc3ccccc3N2C)c1
InChIKey: YUHNIFOSXXJDOM-BOPFTXTBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccccc1
InChIKey: SHZFLEBNLKTZGU-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 376.45, ALogP 5.3, HBA 4, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CCCCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: KNPRLRAEHJYQOZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 295.39, ALogP 4.49, HBA 4, HBD 1, PSA 57.94, QED 0.8
Compound (SMILES): O=C(CNCc1cccs1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OSVYYDKBZHTAHU-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 343.5, ALogP 3.86, HBA 4, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)cc2)SC1=S
InChIKey: ODCLDVLYEJBJDW-MDWZMJQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 389.41, ALogP 2.78, HBA 7, HBD 1, PSA 97.05, QED 0.36
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2ccc(C)cc2)N1
InChIKey: VZVWTEWVLPWRKA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.43, ALogP 3.87, HBA 3, HBD 2, PSA 27.63, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C=C/c3nc(O)c4ccccc4n3)c2)cc1
InChIKey: IQRXYEMPERSZSB-NTEUORMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.43, ALogP 4.77, HBA 5, HBD 2, PSA 84.34, QED 0.51
Compound (SMILES): COc1ccc(CSC2=NCCN2)cc1Cl.Cl
InChIKey: QEYVLWLDKBTQSW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.76, ALogP 2.54, HBA 4, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): Cc1sc(NC(=S)NC(=O)C(C)(C)C)c(C(N)=O)c1C
InChIKey: ZLXCIQARLZIOIH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.45, ALogP 2.32, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MSKCOSNECMKNJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.52, ALogP 3.02, HBA 9, HBD 0, PSA 100.81, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: LUGUFCKPMGRKPE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.92, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ZTTSQECXVUXHNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.47, ALogP 5.15, HBA 6, HBD 1, PSA 71.93, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)cc1
InChIKey: XXPOVHWBIPWWOX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7313.61 nM (pChEMBL 5.136000156402588)
Descriptors: MW 415.9, ALogP 3.77, HBA 4, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): NC(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1
InChIKey: MZLCFENUDQVXPP-JYRVWZFOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.37, ALogP 2.84, HBA 6, HBD 1, PSA 98.13, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccccn1
InChIKey: RTPXTRLJPDQQID-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 228.25, ALogP 2.83, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIKey: AKXKXQBPMDUFAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.42, ALogP 1.5, HBA 7, HBD 1, PSA 73.85, QED 0.74
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: ZKCNFYXILVBSSV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.79, ALogP 4.03, HBA 5, HBD 0, PSA 65.49, QED 0.65
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIKey: OBEOSQSLOYDRRT-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 404.42, ALogP 3.85, HBA 6, HBD 1, PSA 92.87, QED 0.6
Compound (SMILES): CCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIKey: ACIVIROIWGZWTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.53, ALogP 3.36, HBA 7, HBD 0, PSA 82.35, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: WNWHAXWVEYGZNS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.33, ALogP 2.85, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C
InChIKey: LJMUEFAZNGKRAQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.48, ALogP 4.27, HBA 5, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl
InChIKey: XZCBMBTUYMYVPQ-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 425.77, ALogP 5.63, HBA 5, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): Nc1nc(-c2cc(O)ccc2[N+](=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-]
InChIKey: ADZLYWUJKMMMLN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Protein Kinase A Activity Assay Measured in Biochemical System Using Plate Reader - 2052-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2689]
Measurement: AC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.31, ALogP 3.52, HBA 7, HBD 2, PSA 145.42, QED 0.54
Compound (SMILES): COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccsc1
InChIKey: QICNBNVEEHYXLU-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 457.59, ALogP 4.25, HBA 7, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1O
InChIKey: CFOZJPCSQAQOFS-XYOKQWHBSA-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 291.31, ALogP 3.34, HBA 4, HBD 2, PSA 81.93, QED 0.72
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)NC3CCCCCC3)o2)cc1
InChIKey: VASOOQOYYSBZBY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.41, ALogP 4.6, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1
InChIKey: IQWKHNPYLCUEJX-ZCXUNETKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 582.48, ALogP 2.89, HBA 7, HBD 2, PSA 124.09, QED 0.3
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccccc1
InChIKey: ROYLSAXNRNPFRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 4.35, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIKey: AYHOMNNXNBYAFJ-VOTSOKGWSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27771 nM (pChEMBL 4.559999942779541)
Descriptors: MW 332.27, ALogP 1.07, HBA 8, HBD 0, PSA 130.28, QED 0.61
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12
InChIKey: BYJFJCUWWGOTME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.41, ALogP 3.38, HBA 4, HBD 0, PSA 59.75, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-]
InChIKey: ZYXPZVDYXCAUKR-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 398.4, ALogP 3.56, HBA 7, HBD 2, PSA 123.46, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1
InChIKey: VGSAZJICFWDNRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.02, HBA 7, HBD 0, PSA 80.93, QED 0.85
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1cccc(F)c1
InChIKey: NYBMUEVAQMGPNW-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 263.27, ALogP 2.43, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nnc(COc3ccc(Cl)cc3)n1C)oc1ccccc12
InChIKey: JHRKTWKUKXKSNK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.99, ALogP 5.69, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): CCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: WGAACEJHYNKCIN-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 349.52, ALogP 4.73, HBA 4, HBD 0, PSA 47.03, QED 0.56
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1OC
InChIKey: MNVOXFRMIBYKKS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.46, ALogP 3.68, HBA 7, HBD 1, PSA 77.68, QED 0.69
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O
InChIKey: FKQGQKFCWZBUIC-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 471.52, ALogP 2.22, HBA 7, HBD 1, PSA 104.09, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)S1
InChIKey: BXWKXHRGLLQMKO-BQYQJAHWSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 17024 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.14, ALogP 2.1, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CCOc1c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2nn1CC
InChIKey: LZLRFDARDMDPRO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.52, ALogP 4.4, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)no2)cc1
InChIKey: OMUPUDARRWMTKJ-ROUUACIJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.46, ALogP 4.11, HBA 5, HBD 0, PSA 72.64, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccccc2)cc1
InChIKey: BBCDVTQRQLUUFI-LIONHTAISA-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 465.51, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): N#C/C=C\Oc1ccc(Cl)cc1N
InChIKey: XKTKHUXAWUXQOJ-KTAJNNJTSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.62, ALogP 2.34, HBA 3, HBD 1, PSA 59.04, QED 0.45
Compound (SMILES): Cc1ccc(NC2Sc3ccccc3NC2=O)cc1
InChIKey: CGTIJKGAMZLDAQ-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 270.36, ALogP 3.48, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1ccc(C(CCC(C)C)CCN2C(=O)CCC2=O)cc1
InChIKey: OIVGETYHRFSPPW-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 317.43, ALogP 3.75, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(NN)n1
InChIKey: YZTVCDLGORZRNH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 1.3, HBA 5, HBD 2, PSA 87.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4[nH]3)n2)cc1
InChIKey: XFMNFWGLEHWVMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 4.73, HBA 5, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)CCC(=O)O)cc1
InChIKey: OPVLRABYTJJWGV-VMPITWQZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.31, ALogP 3.26, HBA 2, HBD 1, PSA 54.37, QED 0.78