lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: YOUWVLSTAZVPHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.3, ALogP 3.77, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1
InChIKey: QBGFNQXJGAXHGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1198.36 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.55, ALogP 4.57, HBA 7, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2C)c1C
InChIKey: DMMRQBBZSDFPMH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.36, ALogP 3.37, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CC
InChIKey: WNIBSLPPWDJKLF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 69.29, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1csc(NNc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)n1
InChIKey: LZIOYNNUNGZVMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 544.62, ALogP 3.72, HBA 10, HBD 2, PSA 124.6, QED 0.24
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: NJQKDZWCYHHQGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.43, ALogP 2.05, HBA 7, HBD 1, PSA 93.01, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)c(Cl)cc1Cl
InChIKey: NWBBFMWVZOTXRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 16.73 nM (pChEMBL 7.78000020980835)
Descriptors: MW 389.26, ALogP 2.45, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccccc2)nc1N
InChIKey: GEIMODJOWYTODX-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 252.3, ALogP 0.73, HBA 6, HBD 1, PSA 90.87, QED 0.87
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1
InChIKey: LWNZPKAQYXXAQY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.29, ALogP 4.07, HBA 6, HBD 0, PSA 52.3, QED 0.66
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2ccccc12
InChIKey: AXQXOGUORKNQPH-XMHGGMMESA-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 422.53, ALogP 5.05, HBA 5, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: OOPVNGKMZGTIRM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.62, ALogP 3.01, HBA 7, HBD 2, PSA 138.43, QED 0.49
Compound (SMILES): CCc1ccc(C2=NNC(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1
InChIKey: ZVMVFJRKJZOBSP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.53, ALogP 3.78, HBA 6, HBD 1, PSA 63.68, QED 0.72
Compound (SMILES): COC(=O)C1CCN(C(=O)Cc2c(OC)ccc3cc(Br)ccc23)CC1
InChIKey: YWNVKHBDMULYMP-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 420.3, ALogP 3.57, HBA 4, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: NIHBGKWUSHKFSP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.26, ALogP 2.11, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2
InChIKey: MQXQBLGXTVTGJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.45, ALogP 2.84, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): CSc1ccc(-c2nc(O)c3cnccn23)cc1
InChIKey: ATQZLPIABVREAR-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 257.32, ALogP 2.82, HBA 5, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCO3)N1CCN(c2ccccc2)CC1
InChIKey: VTJBYRCEKDTJCP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.56, ALogP 3.32, HBA 10, HBD 1, PSA 101.66, QED 0.46
Compound (SMILES): O=C(Oc1cccnc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: NTSJFFXAGDUGRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.2, ALogP 1.82, HBA 8, HBD 1, PSA 145.7, QED 0.51
Compound (SMILES): O=C(COc1ccccc1Br)NCc1ccccn1
InChIKey: YDKUWFATQAYMQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.17, ALogP 2.54, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JIXWFYMTDPMPEQ-UHFFFAOYSA-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 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.9, ALogP 3.42, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(C(F)(F)F)ccc54)CC3)sc2c1
InChIKey: PHQQBFKDTXONPB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2426 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.54, ALogP 4.73, HBA 8, HBD 1, PSA 85.17, QED 0.41
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Br)cc1
InChIKey: QJAGMGHYXRMHDQ-BQYQJAHWSA-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 338.15, ALogP 4.54, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC(CCCO)C1
InChIKey: OHPDOBMIRHTURQ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 395.46, ALogP 3.43, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: VWZYYADNGALDJX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.4, ALogP 2.5, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1
InChIKey: OCMZYQNADQMXCV-KPKJPENVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.43, ALogP 4.49, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(c1ccncc1)c1nccn1-c1ccccn1
InChIKey: GEQNBJKDAXBTCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.26, ALogP 1.89, HBA 5, HBD 0, PSA 60.67, QED 0.67
Compound (SMILES): CCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12
InChIKey: QBDMSRDFZMFARG-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 396.45, ALogP 3.1, HBA 7, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: UIDYJCBKUABRHJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.34, ALogP 3.43, HBA 7, HBD 1, PSA 86.09, QED 0.6
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4cccnc4)c3)nc2c1
InChIKey: WLLYEFVBFLDLKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.7, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: VYBKTUCFFKTPCF-PDGQHHTCSA-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 440.55, ALogP 4.31, HBA 5, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)N(CCCN1CCOCC1)Cc1ccccn1
InChIKey: HLTSWJAFEYMHOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.62, ALogP 4.8, HBA 5, HBD 1, PSA 49.86, QED 0.46
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: HUJQOHMOYGRIRS-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 262.3, ALogP 0.34, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCOCC1
InChIKey: VHNHYNXZRIKXDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.54, ALogP 2.98, HBA 7, HBD 2, PSA 109.86, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: MXJGTNPNGGFSJA-XLNRJJMWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.44, ALogP 5.69, HBA 5, HBD 0, PSA 88.95, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1
InChIKey: HZNKNJCWLQLQMJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.58, ALogP 4.21, HBA 6, HBD 1, PSA 81.81, QED 0.43
Compound (SMILES): O=C(CCCCC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: GAPUQWVSPPGFPQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.58, ALogP 3.24, HBA 4, HBD 0, PSA 47.1, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c2c1
InChIKey: CXVCDUVJMVNJFG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation of compounds that inhibit VHR1 in Fluorescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878]
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 405.4, ALogP 5.46, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: PABGGHMLRPUMPH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.59, ALogP 2.42, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KFOLCBHICDALMX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 383.45, ALogP 1.98, HBA 6, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
InChIKey: BQBORCXDKZDXKB-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 293.26, ALogP 2.03, HBA 7, HBD 1, PSA 103.59, QED 0.69
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: SERLBIBZSIBPHC-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 427.55, ALogP 4.41, HBA 7, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIKey: UHKOPGHUJGZKPS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.4, ALogP 3.81, HBA 6, HBD 2, PSA 99.03, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ncccc2o1
InChIKey: VVIMMIPSHRBXAY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.37, ALogP 4.18, HBA 6, HBD 1, PSA 86.48, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(OC)c1
InChIKey: BODDTBHDZXKEHQ-ATVHPVEESA-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 379.41, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: JWAFAIPREHUNKF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.39, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)CC1
InChIKey: BAYKSXDPKKXUKM-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 448.57, ALogP 2.13, HBA 6, HBD 1, PSA 99.68, QED 0.77
Compound (SMILES): CCCCOC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: DANGKLACZOJVJD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.35, ALogP 2.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: OVIGTCMFIMKGGI-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 423.56, ALogP 3.13, HBA 5, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NN=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: VARBSBLVXUAYRN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.49, ALogP 3.07, HBA 5, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): Cc1csc(NC(=O)c2nc3nccc(C)n3n2)n1
InChIKey: XWSNISBQIVWUPO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.31, ALogP 1.45, HBA 7, HBD 1, PSA 85.07, QED 0.76
Compound (SMILES): CCc1c(C)nc2nc3ccccc3n2c1O
InChIKey: DVUVONSUTWPYDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.27, ALogP 2.46, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(Cc2cccn2-c2ncccn2)C1
InChIKey: AMMHVSJYXZXGOV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.43, ALogP 4.38, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1
InChIKey: DPVGGFRRXHGCLL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.26, ALogP 3.33, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)c1
InChIKey: UVJGSDOHCJUQJM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.48, ALogP 3.72, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): Cc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: ATKPLDDGMIKJMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 4.99, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21
InChIKey: BKQACYCBLLJVJL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.35, ALogP 5.34, HBA 3, HBD 1, PSA 34.39, QED 0.44
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
InChIKey: KTUJCALXCDPGHH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.3, ALogP 2.65, HBA 7, HBD 3, PSA 115.3, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: SFGPFFSPAOMLKE-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 421.85, ALogP 2.5, HBA 5, HBD 2, PSA 77.57, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)c1
InChIKey: UHANBQZQNWYWJB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.44, ALogP 4.62, HBA 5, HBD 0, PSA 59.73, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BDUPTEXAYHRIKB-DHZHZOJOSA-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 292.34, ALogP 3.55, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1
InChIKey: UAZVMKDQOXQMQF-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 = 1062.33 nM (pChEMBL 5.96999979019165)
Descriptors: MW 329.34, ALogP 3.32, HBA 7, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): COc1cc2c(cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)oc1ccccc12
InChIKey: DJTRTKBBRWJJSH-MDZDMXLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 5.27, HBA 6, HBD 1, PSA 79.16, QED 0.4
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1ccncc1)CCCC2
InChIKey: RDDCJKWXCSJOSQ-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.36, ALogP 3.18, HBA 4, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): O=C(CC1CCCCC1)OCn1nnc2ccccc2c1=O
InChIKey: JGDYBGKZVWWMSL-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 301.35, ALogP 2.26, HBA 6, HBD 0, PSA 74.08, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N
InChIKey: JPIWYDQSLLBUSJ-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 386.43, ALogP 1.97, HBA 8, HBD 1, PSA 115.48, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)C[N+](C)(C)CC(O)COc2cccc3ccccc23)c(C)c1.[Cl-]
InChIKey: UDBUPAOLIXWSFM-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.56, ALogP 4.22, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)c2cccc(C)c21
InChIKey: LWUXEIAMFDJIGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.25, ALogP 1.09, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O
InChIKey: KHRYCVGPQFKQAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.5, ALogP 3.42, HBA 7, HBD 1, PSA 99.22, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2cccs2)CC1
InChIKey: GASSWSXEJRABJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.86, ALogP 3.89, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCc1ccc(/C=C/c2c[nH]c3ccccc23)[n+](CC)c1.[I-]
InChIKey: NYPNQQLXJCHAHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.39, ALogP 4.21, HBA 0, HBD 1, PSA 19.67, QED 0.69
Compound (SMILES): NCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIKey: FKEMKIOGVDPJJH-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 309.37, ALogP 1.47, HBA 8, HBD 4, PSA 145.02, QED 0.34
Compound (SMILES): N#CCSc1nc2nncc-2c(O)n1-c1ccccc1Br
InChIKey: CSYKWQGRWOVLDG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.21, ALogP 2.85, HBA 7, HBD 1, PSA 87.62, QED 0.57
Compound (SMILES): Clc1ccccc1Sc1ccc(-c2ccccn2)s1
InChIKey: ZTIILLSXHISXTN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.84, ALogP 5.61, HBA 3, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1Cc1ccco1
InChIKey: QGFFEGHKRRHRJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.26, ALogP 4.89, HBA 4, HBD 0, PSA 63.66, QED 0.46
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)n1
InChIKey: MUHQKDHCLHCDHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 3.12, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QGFDXLXZYFNRKF-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 487.56, ALogP 2.01, HBA 6, HBD 1, PSA 113.09, QED 0.59
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIKey: XFRGAFGJTXJRDS-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 364.4, ALogP 3.83, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1C
InChIKey: CLXZWRYEQAZNEI-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cc(-c3ccco3)[nH]n2)c(Br)c1
InChIKey: ZPOMFEHBKFPZBT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.28, ALogP 4.28, HBA 6, HBD 2, PSA 72.53, QED 0.5
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1
InChIKey: CTBSWLOTQUKUIK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 10441 nM (pChEMBL 4.980000019073486)
Descriptors: MW 481.58, ALogP 3.48, HBA 7, HBD 3, PSA 144.55, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl
InChIKey: JVDQAMRTPQEOGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.94, ALogP 4.05, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N
InChIKey: QIIMCPNTZSOJPI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.77, ALogP 3.45, HBA 5, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): COc1ccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: YUISSUSCHQSLLM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.81, ALogP 4.2, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): Br.CCCCCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: PLQDKQBLMQQIMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.44, ALogP 4.37, HBA 5, HBD 1, PSA 63.92, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: PGXSGDSKKLJRNW-ATVHPVEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.35, ALogP 4.51, HBA 6, HBD 0, PSA 94.94, QED 0.29
Compound (SMILES): O=C(CCC(=O)c1cccs1)NCc1ccccc1
InChIKey: SXKKPTYYAOUWHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.36, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1
InChIKey: DTYJTYBLOKTMHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.38, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1
InChIKey: RRMQFJCZPCAPCF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.49, ALogP 3.05, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): O=C(c1ccccc1Br)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: URCNUFBBQLRUOH-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 401.33, ALogP 5.08, HBA 3, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): N#CC(C#N)=Cc1cc2ccccc2nc1N1CCCCC1
InChIKey: WICCROUGNIICAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 3.66, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1O
InChIKey: AZQRWWJULWWLFG-WJDWOHSUSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  17700 nM (pChEMBL 4.751999855041504)
Descriptors: MW 461.95, ALogP 3.1, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: BWMNXEZOASHCQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.99, ALogP 2.28, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): COc1ccc(CN2CN(c3ccc(Cl)cc3)C(=O)N(n3cnnc3)C2)cc1
InChIKey: YOADNZAOIYUEEI-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.85, ALogP 2.94, HBA 6, HBD 0, PSA 66.73, QED 0.66