lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1csc2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIKey: OWYUMCRPQUVPDN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.26, ALogP 5.53, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NCC(O)COc2ccccc2)cc1
InChIKey: AEAHERKUIKJFSJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.37, ALogP 2.72, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3snnc3c2)CC1
InChIKey: DOHKGQVWJXPCQH-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 334.4, ALogP 2.04, HBA 6, HBD 1, PSA 84.42, QED 0.93
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: AIJFGFLVDUTDDH-XPNFCJTCSA-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 403.42, ALogP 5.07, HBA 7, HBD 0, PSA 98.28, QED 0.26
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S+]([O-])C2)C12CC3CC(CC(C3)C1)C2
InChIKey: RUBOCEUAIRZIOA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.52, ALogP 3.93, HBA 4, HBD 1, PSA 69.98, QED 0.78
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(S(N)(=O)=O)s1
InChIKey: YUINHXMHMCDGHD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.31, ALogP 1.81, HBA 5, HBD 1, PSA 77.98, QED 0.92
Compound (SMILES): Cc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C
InChIKey: HCYLNQFAIDSQLS-CMDGGOBGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.32, ALogP 2.78, HBA 4, HBD 1, PSA 62.85, QED 0.66
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3nccs3)cc1CO2
InChIKey: LXWSVACEMGVMNE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.42, ALogP 4.32, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: UCTNZKRMDXDADH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.62, ALogP 5.05, HBA 4, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CCCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: HJTGYRFUCSHITO-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 502.6, ALogP 5.76, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(NCC1(N2CCCCC2)CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: NRLUFQQPCNQKEN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 14602 nM (pChEMBL 4.835999965667725)
Descriptors: MW 449.64, ALogP 5.54, HBA 4, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1
InChIKey: JFVWRQKONRIYQO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.82, ALogP 2.34, HBA 5, HBD 4, PSA 138.17, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1)c1ccccc1
InChIKey: LQBLURFKFLDAFV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.47, ALogP 6.34, HBA 4, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): c1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: YNKSRHHSSCCNQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.5, ALogP 4.68, HBA 5, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2n1
InChIKey: FLJGBOFFLPKDOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.31, ALogP 2.91, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1
InChIKey: JHDLYXNDWOFTEM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.49, ALogP 4.61, HBA 3, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O)NCCc1ccccc1
InChIKey: TXSPFNAVMCBNII-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 490.95, ALogP 2.81, HBA 6, HBD 2, PSA 102.2, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1
InChIKey: TZXOIYNIEIUYLQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.58, ALogP 5.91, HBA 3, HBD 2, PSA 53.43, QED 0.34
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1
InChIKey: WGDLKKMGZLAZSL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.6, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2cccnc2)c1
InChIKey: PSTUKXJBMHKBAR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(CC)sc1N
InChIKey: WJZCEFNVWQJNQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.28, ALogP 2.07, HBA 4, HBD 1, PSA 52.32, QED 0.76
Compound (SMILES): Fc1ccc(N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)cc1
InChIKey: KEBAADRYFPXHPY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.47, ALogP 3.81, HBA 7, HBD 0, PSA 62.45, QED 0.44
Compound (SMILES): COCc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: BNJZROMPBYUKNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 2.25, HBA 5, HBD 1, PSA 59.65, QED 0.78
Compound (SMILES): O=C(CCC1CCCN(C(=O)C2CCCC2)C1)NCc1ccc(F)c(F)c1
InChIKey: YSVNZQMSMWUWLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.46, ALogP 3.79, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: LJROVOVBQWMCIZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.31, ALogP 3.56, HBA 5, HBD 1, PSA 100.75, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)CC(NCc2cccs2)C(=O)O)cc1
InChIKey: GRORFTPGAGTHHN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.41, ALogP 2.96, HBA 5, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): Cc1nn2c(O)c(C#N)c(-c3ccccc3)nc2c1-c1ccccc1
InChIKey: AYACDALNRIPSDI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.95, HBA 5, HBD 1, PSA 74.21, QED 0.61
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: SMNCKQWBMXWZLQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 400.52, ALogP 3.47, HBA 5, HBD 2, PSA 80.57, QED 0.75
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3ccc(C)cn23)cc1
InChIKey: MTJOJGIOCOOCIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.43, ALogP 5.67, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): OC1CCCN(Cc2c3ccccc3cc3ccccc23)C1
InChIKey: KEEPUOQJKDMRFV-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 291.39, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: QBNQZYSYEDBAIE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.02, HBA 4, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): COC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C
InChIKey: UQPVKFKRGXANCZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 1.7, HBA 8, HBD 1, PSA 78.27, QED 0.61
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1F
InChIKey: RFFYUTUMUHEANZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.27, ALogP 1.22, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: NZZPMXHWQIBELL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.42, ALogP 2.91, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1C
InChIKey: KUNLTYIHJQLPQO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.37, ALogP 4.65, HBA 4, HBD 0, PSA 76.59, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: GZTOUMQNAWHQIB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.42, ALogP 3.63, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc(OC)c1OC
InChIKey: HALUYBRGAADUKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.59, ALogP 4.31, HBA 6, HBD 1, PSA 63.27, QED 0.5
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: PWMJTQUXNMHNMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.12, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O
InChIKey: GTKSYVJWCBUJEV-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 495.56, ALogP -0.19, HBA 8, HBD 2, PSA 137.59, QED 0.52
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@@H]3O5
InChIKey: VLNHDKDBGWXJEE-AUTMPROSSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1
InChIKey: ABMXCSNRCQOXLG-DHDCSXOGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.8, ALogP 3.23, HBA 5, HBD 1, PSA 87.84, QED 0.51
Compound (SMILES): CNC(=O)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: XZJYBAXNOGDMIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.73, ALogP 1.58, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CCCCCOc1ccc(CN2CCOCC2)cc1Cl.Cl
InChIKey: HKZYAJQOKPWRSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.83, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3cc4ccc(OC)cc4nc3o2)CC1
InChIKey: NBLIKKSFJBCIBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 2.75, HBA 6, HBD 1, PSA 70.84, QED 0.62
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CC1
InChIKey: AQIKOKBNQYFVEG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 4.43, HBA 5, HBD 2, PSA 93.19, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C
InChIKey: BSCMAICWSCGQCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.55, ALogP 4.08, HBA 6, HBD 1, PSA 84.3, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1
InChIKey: NSPQVBUBQOIKMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.33, ALogP 3.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIKey: NPESNVOYUJDODY-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 322.32, ALogP 2.37, HBA 5, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3c3nnc(CC)n23)cc1
InChIKey: ARONJYAEYIWLGZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.4, ALogP 3.98, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c1
InChIKey: ROBIKAONXVECES-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.51, ALogP 3.38, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)CC1
InChIKey: QCOXMGIFPDYXEL-LFVJCYFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 550.67, ALogP 5.77, HBA 9, HBD 1, PSA 141.04, QED 0.23
Compound (SMILES): O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2
InChIKey: SLKJKZLTMZZARV-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 375.83, ALogP 3.54, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCN4CCCC4=O)c3n2)cc1
InChIKey: MTVPSHQZIGKWJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.45, ALogP 3.08, HBA 6, HBD 1, PSA 88.83, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: YRXIPEMLNCNTLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.47, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1
InChIKey: SQFCSVVVERHZMZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(SC(=S)N1CCCC1)C(=O)O
InChIKey: HKLKLWSFCZPILB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 219.33, ALogP 1.57, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIKey: QCLUTUKTOMHQHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.44, ALogP 2.76, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nc[nH]n2)c2ccccc21
InChIKey: HZXSFAUJYDGYNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.41, ALogP 3.13, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=c1cc(CN2CC(O)Cc3ccc4ccccc4c32)nc2sccn12
InChIKey: OJDHOYJFMJIZCR-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 363.44, ALogP 2.83, HBA 6, HBD 1, PSA 57.84, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1
InChIKey: DXFDEISWGJXGEO-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 405.45, ALogP 1.69, HBA 5, HBD 1, PSA 80.76, QED 0.74
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4O[C@@]43[C@]12C
InChIKey: YJXDGWUNRYLINJ-KOWLLICCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1
InChIKey: MQKSZWYYHGTHIV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.41, ALogP 2.53, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C
InChIKey: XWZZZBOFISSXCW-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.51, ALogP 5.62, HBA 7, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2
InChIKey: BJQISGFBVWNWAR-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 452.54, ALogP 2.8, HBA 7, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): CCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: ITFYIJMUOSWPKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.82, ALogP 4.81, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CC(C)Nc1nc(Cl)nc(NC(C)C)n1
InChIKey: WJNRPILHGGKWCK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.72, ALogP 2.17, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: XDXYFGPYKCBEHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.67, ALogP 6.56, HBA 6, HBD 0, PSA 61.14, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2nnc(O)nc2O)CC1
InChIKey: GTXXESWHBOYLAO-DUXPYHPUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.35, ALogP 0.37, HBA 9, HBD 2, PSA 121.14, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
InChIKey: BBMMRDYKQOPKGC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.04, ALogP 4.84, HBA 7, HBD 2, PSA 89.07, QED 0.45
Compound (SMILES): C=CCNC(S)=NCc1ccccc1OC
InChIKey: IESZALNZPJLTHI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.34, ALogP 2.26, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): N#CCN1C(=S)N=C(Nc2cccc(Cl)c2)C12CCCCC2
InChIKey: KHJOTMNASLHKMX-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.86, ALogP 3.98, HBA 3, HBD 1, PSA 51.42, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: REPOWFBDBMKKKM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.51, ALogP 2.76, HBA 9, HBD 0, PSA 91.6, QED 0.43
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIKey: QMKRVVODMKCJGJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.77, ALogP 2.59, HBA 6, HBD 3, PSA 97.92, QED 0.4
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCCCC1
InChIKey: ZZRFEQGCKWDTGB-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 249.34, ALogP 2.04, HBA 4, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: KXDRZYJTTYXIEO-DHZHZOJOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.34, ALogP 3.57, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIKey: HBAFHRFDZZTKEH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.48, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1ccc(-n2nnc3ccccc3c2=O)cc1C
InChIKey: YMTMHHXTGUZFNK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 2.4, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: IKNPTELOSMRLIV-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 308.34, ALogP 2.62, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1ccc2c(c1)OCO2
InChIKey: LOUKYWUUWARXFD-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 311.34, ALogP 2.77, HBA 4, HBD 0, PSA 48, QED 0.87
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: HQNIVZMXCMALRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.19, ALogP 3.59, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1
InChIKey: YWNLIEFWLXLJFD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.51, ALogP 2.68, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)c(C)c1
InChIKey: AMNYWRVABDLSAZ-SFQUDFHCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.45, ALogP 4.4, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COCCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIKey: UQDJOOXFMJQKKM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.41, ALogP 1.14, HBA 6, HBD 1, PSA 90.29, QED 0.82
Compound (SMILES): Cc1ccc(C)c(NC(=N)Nc2nc(C)cc(C)n2)c1
InChIKey: KPXHLHNMKARPCA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.35, ALogP 3.17, HBA 3, HBD 3, PSA 73.69, QED 0.58
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: QOYLFEOOSMDYPI-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 434.41, ALogP 1.51, HBA 10, HBD 1, PSA 139.42, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: FEVKOYDOEFRIDM-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.48, ALogP 3.55, HBA 6, HBD 2, PSA 105.47, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: FTTSLLHZAUHMCX-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 224.31, ALogP 2.83, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccccc1CSc1nncn1N
InChIKey: UVAUEHMNFBWZNL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 220.3, ALogP 1.59, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O
InChIKey: OWVIUKBVVOPIMQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.37, ALogP 1.63, HBA 5, HBD 1, PSA 73.1, QED 0.92