lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cnc(Nc2ccc(Br)cc2)nc1N.O=S(=O)(O)O
InChIKey: QFEOESQFIYPIFW-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 280.13, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): Nn1cnc2scc(-c3cccs3)c2c1=O
InChIKey: SANCXYPUUBVPJF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.32, ALogP 1.9, HBA 6, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)ccc12
InChIKey: MQHGTNRTNYANNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 2.36, HBA 5, HBD 0, PSA 54.78, QED 0.7
Compound (SMILES): Cc1c(N=Nc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: RYZZYWRGQJBHQF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 335.41, ALogP 3.97, HBA 6, HBD 0, PSA 54.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCCCNCCCNC(=O)c2ccc(C)nc2)cn1
InChIKey: ZCBHSROFDOTUIM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.47, ALogP 1.62, HBA 5, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): O=C(CCCCl)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: VUUFPFUMGQHCFU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.17, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccco2)C1
InChIKey: LTWHQPOXHJTUBD-CPNJWEJPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.53, ALogP 2.6, HBA 9, HBD 1, PSA 129.94, QED 0.3
Compound (SMILES): CCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: RCYZILHTLXPJSW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.9, ALogP 4.99, HBA 4, HBD 2, PSA 67.16, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1F
InChIKey: ZQFHPKDQVURWCO-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 428.51, ALogP 2.81, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ncc([N+](=O)[O-])s3)CC2=O)cc1
InChIKey: WIVBWTCSGYLKIE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.37, ALogP 2.35, HBA 6, HBD 1, PSA 105.44, QED 0.68
Compound (SMILES): CC(Nc1ccc(N2CCOCC2)cc1)C(=O)N1c2ccccc2CC1C
InChIKey: VAWLSLVJJUAXEX-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 365.48, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): N=C(NOC(=O)c1ccco1)c1ccccn1
InChIKey: CTKCNLHHQSMOFA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.21, ALogP 1.36, HBA 5, HBD 2, PSA 88.21, QED 0.46
Compound (SMILES): C=CCSc1nc(C)c2cc(C)cc(C)c2n1
InChIKey: VKCNSTJRMFHNPN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.36, ALogP 3.83, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1
InChIKey: YMAIFZYAQRVVEO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.97, ALogP 2.99, HBA 6, HBD 0, PSA 84.74, QED 0.57
Compound (SMILES): Cc1ccn(CCC(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)n1
InChIKey: QRPCVAMFXRGWFN-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 438.58, ALogP 2.34, HBA 6, HBD 0, PSA 74.57, QED 0.66
Compound (SMILES): Cc1ccc(CSc2nc(O)c3c[nH]nc3n2)cc1
InChIKey: AENPTZYQGNLETQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.33, ALogP 2.66, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3OC)c3ccccc3)nnc2n1
InChIKey: FPMPVYIHXWUZSY-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 492.61, ALogP 4.17, HBA 10, HBD 3, PSA 118.36, QED 0.28
Compound (SMILES): CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC
InChIKey: RFEIWHMQKOIPCS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.48, ALogP 5.2, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): CC(C)(CN1CCN(c2ccccc2)CC1)NS(=O)(=O)c1ccccc1
InChIKey: GVHZDMRBDLOKDN-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 373.52, ALogP 2.57, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC
InChIKey: GEXAMASDRWURCE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): COc1cc(O)c(C(CCN2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: MGXRZPBUKHOSJG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.51, ALogP 4.39, HBA 6, HBD 1, PSA 60.39, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: ADBBZTKZPAZSBR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.33, ALogP 1.78, HBA 7, HBD 1, PSA 98.48, QED 0.74
Compound (SMILES): O=C(O)Cc1cc2c(s1)CCCCC2
InChIKey: RNQWKOBGLXVDNI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.3, ALogP 2.64, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1
InChIKey: LCYWNLKUSCPDOH-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 348.48, ALogP 3.36, HBA 3, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCCN1C(=O)c1cccs1
InChIKey: OQHCJNSBSCGJIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 344.44, ALogP 2.55, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21
InChIKey: AZLJIZJEUGZCCO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.33, ALogP 3.87, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3cccnc3N3CCOCC3)c(=O)oc2c1
InChIKey: WCEPAYJWWZSGES-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.49, ALogP 3.12, HBA 7, HBD 1, PSA 87.91, QED 0.61
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccncc1
InChIKey: PDMAPXGYLPUQKK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2
InChIKey: MGCNNIGEMOYYGR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.6, ALogP 0.99, HBA 8, HBD 5, PSA 165.39, QED 0.23
Compound (SMILES): CC(=O)C1(O)C(C)CC2C3CCC4CC(O)CCC4(C)C3=CCC21C
InChIKey: RTLDIGDDKDWOPF-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 346.51, ALogP 3.88, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCCCC1CCC(C(=O)N2CCOCC2)CC1
InChIKey: BTSUPKORGUPERM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.39, ALogP 2.84, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1ccc2nc3c(O)n(CCc4ccc(OC)cc4)cnc-3c2c1
InChIKey: GWPJNUWBGCVNLL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 363.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.4, QED 0.56
Compound (SMILES): CSc1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIKey: UZIBNSRUALWDQE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.25, ALogP 5.11, HBA 3, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCCC3=CCCCC3)ccc2N1
InChIKey: UDTKBHNQZXRYAD-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 481.62, ALogP 3.47, HBA 4, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GJIQRTKBWPFDJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.38, ALogP 4.3, HBA 7, HBD 1, PSA 128.27, QED 0.49
Compound (SMILES): Cc1csc2sc(-c3ccnc(SCC(=O)NCc4ccccc4)n3)c(C)c12
InChIKey: BEPAWDAAQCAFBH-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 425.6, ALogP 5.45, HBA 6, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IPPOKPFIFNQJJW-XCVCLJGOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.54, ALogP 2.21, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: FQIWAURKIPJKEI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.04, ALogP 4.85, HBA 4, HBD 1, PSA 28.07, QED 0.39
Compound (SMILES): COc1ccc(Cl)c(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1
InChIKey: OSAIEPFCLDRTRH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.79, ALogP 2.22, HBA 7, HBD 2, PSA 107.95, QED 0.68
Compound (SMILES): CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1
InChIKey: ZJNTWTZKDYBZBX-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 445.55, ALogP 4.36, HBA 9, HBD 1, PSA 96.53, QED 0.34
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc([N+](=O)[O-])c1
InChIKey: NDGOFPBWPXOGBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.46, ALogP 2.71, HBA 7, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: BTNJYCXXIQOZGD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 444.52, ALogP 4.54, HBA 7, HBD 2, PSA 93.18, QED 0.3
Compound (SMILES): CC(=O)c1c(NC(=O)C(C)C)nc(C)nc1-c1ccccc1
InChIKey: VRJKTQQAMTXYSK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 3.25, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N
InChIKey: OVPXXZVAKBLIPX-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 361.38, ALogP 1.94, HBA 7, HBD 1, PSA 116.76, QED 0.89
Compound (SMILES): COCCCN(C(S)=Nc1cc(C)cc(C)c1)C(C)c1ccncc1
InChIKey: WEMLCRRYNRMXCR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.52, ALogP 4.72, HBA 3, HBD 1, PSA 37.72, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2
InChIKey: GYBKTQANUDFVHD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.27, ALogP 3.53, HBA 6, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1COc1ccc(C=O)cc1OC
InChIKey: XZJIZDZKFANRFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.31, ALogP 0.42, HBA 12, HBD 1, PSA 157.48, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(Cc3nc(-c4cccc(Oc5ccccc5)c4)oc3C)CC2)n1
InChIKey: HGZKILZRECOODD-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 440.55, ALogP 5.47, HBA 6, HBD 0, PSA 54.63, QED 0.4
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: MIOCETMZXKIKDO-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 446.96, ALogP 5.48, HBA 4, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): CCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)nc1
InChIKey: IJLSELRFCYKVGY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.46, ALogP 1.79, HBA 4, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): O=C(OCC(=O)c1ccccc1Br)c1ccncc1
InChIKey: LEOTVOCHEGBIPB-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 320.14, ALogP 2.88, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: ZQKLRAAXEKBSFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): Cc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1
InChIKey: ZEIMSOSJOVUEGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=S)SCc1cn2ccccc2n1
InChIKey: XRWBPLNYHPXYOS-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 252.36, ALogP 2.89, HBA 5, HBD 0, PSA 26.53, QED 0.78
Compound (SMILES): CCOc1ccc(S(=O)(=O)NN=C(S)Nc2ccc(Br)cc2)cc1
InChIKey: QMDJMWRDGBSMAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.35, ALogP 3.44, HBA 4, HBD 3, PSA 79.79, QED 0.28
Compound (SMILES): Cc1ccc2c(n1)sc1c(N)ncnc12
InChIKey: FBXWDYDNTNRGBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.27, ALogP 2.13, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): CCOC(=O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: IEOGPWHCLFLAGG-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.28, ALogP 2.45, HBA 5, HBD 0, PSA 74.37, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: NOFVGMHTLIMNQH-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 439.56, ALogP 3.14, HBA 6, HBD 0, PSA 54.48, QED 0.69
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NNc1ccc(C)c(C)c1
InChIKey: VKSFSMQGZSQJCW-DHDCSXOGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.36, ALogP 1.94, HBA 5, HBD 2, PSA 85.23, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1C
InChIKey: IIMLHAKOIXMBJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.38, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): COc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1OC
InChIKey: LIUUGIOJOWHONS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 1.98, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2ccccc2)CC1
InChIKey: LLPXRNHIXGARPK-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 341.48, ALogP 3.82, HBA 3, HBD 1, PSA 28.07, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1
InChIKey: SDRGXGJEFVLPAM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.42, ALogP 3.68, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2c1
InChIKey: BTHJSJWKKXLIKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.45, ALogP 3.66, HBA 3, HBD 1, PSA 48.57, QED 0.75
Compound (SMILES): Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21
InChIKey: IGXJEJBWTSUNNQ-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 252.27, ALogP 0.89, HBA 3, HBD 0, PSA 48.94, QED 0.6
Compound (SMILES): COC(CNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)OC
InChIKey: RSAMJSDEOFTKKL-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 481.53, ALogP 0.82, HBA 9, HBD 2, PSA 136.52, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: QDQYJIGVXVFXAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.59, ALogP 2.32, HBA 6, HBD 1, PSA 113.09, QED 0.57
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc2n1
InChIKey: VTKCHBQHOZWXJU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.69, HBA 4, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): Cc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(O)nc2cc1C
InChIKey: YJPDVQJHBNMCNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.6, ALogP 4.85, HBA 8, HBD 1, PSA 109.42, QED 0.36
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CC1Cc2ccccc2CO1
InChIKey: AWCKGOAGXDNJHN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.8, ALogP 2.65, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN(C)CCN=C(S)Nc1ccc(F)c(F)c1F
InChIKey: KZXQXTDOCLCJJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.31, ALogP 2.36, HBA 2, HBD 2, PSA 27.63, QED 0.38
Compound (SMILES): CCOn1c(=O)c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc21
InChIKey: XITNCMGKSWILCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.3, ALogP 1.66, HBA 6, HBD 0, PSA 101.31, QED 0.31
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21
InChIKey: OUQFRVDYMIOBAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.29, ALogP 2.82, HBA 4, HBD 1, PSA 79.62, QED 0.82
Compound (SMILES): CCc1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIKey: LXXCOQFLSNNADZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.29, ALogP 3.35, HBA 4, HBD 2, PSA 72.28, QED 0.54
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: BFQYMRLAHAUQAQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.44, ALogP 2.45, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): COC(=O)c1cc2c(-c3ccccc3)cc3ccccn3c-2c1C(=O)OC
InChIKey: OTSFNRKLYUCFOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.38, ALogP 4.28, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): N#Cc1c(N2CCSCC2)nsc1-c1ccccc1Cl
InChIKey: JMYSAVAHHLHBSJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.86, ALogP 3.89, HBA 5, HBD 0, PSA 39.92, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: CIGNUCOKPNCDEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 3.96, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): OC1=C(O)c2nc3cc(C(F)(F)F)ccc3nc21
InChIKey: SFFXAQKCXWVXLW-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 254.17, ALogP 2.9, HBA 4, HBD 2, PSA 66.24, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
InChIKey: XSGCILQLXJLOOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.39, ALogP 4.18, HBA 5, HBD 1, PSA 48.31, QED 0.73
Compound (SMILES): Cc1ccc(OCCn2cc(C=O)c3ccccc32)cc1
InChIKey: MOQFAKITSOFEFT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.84, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): Cc1ccn2cc(-c3cnoc3C)nc2c1
InChIKey: VFOLLJDHPQGEIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 213.24, ALogP 2.61, HBA 4, HBD 0, PSA 43.33, QED 0.62
Compound (SMILES): Cc1cc(CN=C(S)Nc2cccc(Cl)c2Cl)nn1C
InChIKey: QEWPBKCXVNTVEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.26, ALogP 3.93, HBA 3, HBD 2, PSA 42.21, QED 0.51
Compound (SMILES): COc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIKey: UOBHMYQEZJFAFS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.53, ALogP 3.35, HBA 6, HBD 0, PSA 67.67, QED 0.46
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: UWLQCJJVPZRTNH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.01, ALogP 4.54, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: RABCRDYBSBGIGY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.74, ALogP 3.35, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Br.Brc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1
InChIKey: IDLRETNTTCRVEB-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.28, ALogP 3.52, HBA 7, HBD 0, PSA 55.96, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)ccc3c(C)cc(=O)oc23)ccc1O
InChIKey: AHCFQUJHOPVTAL-QPJJXVBHSA-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 352.34, ALogP 3.42, HBA 6, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1
InChIKey: CRTCMCPSNZPLRS-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 350.61, ALogP 4.14, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): COc1ccccc1C(c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: QITXFIQUENDJAS-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 454.58, ALogP 3.84, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CCCCNC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc21
InChIKey: KXALNDLOQMVWTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.81, ALogP 2.76, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CCN(C(=O)c2cccs2)c2ccccc21
InChIKey: GIGGJMZITBFZDE-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 257.31, ALogP 2.98, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c(O)n1)Nc1ccccc1
InChIKey: WNLCZMSNBRFHCX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.29, ALogP 1.23, HBA 5, HBD 3, PSA 104.31, QED 0.69