lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1
InChIKey: BGOIPOYQWLDBBM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.53, ALogP 4.22, HBA 4, HBD 0, PSA 35.91, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(Cl)c(Cl)c2)nc1
InChIKey: BCBVFNWTCSBZRY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.15, ALogP 4.45, HBA 4, HBD 0, PSA 56.03, QED 0.62
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccco1)Nc1ccccn1
InChIKey: YZHCPEMPUBIQMX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.52, ALogP 3.26, HBA 5, HBD 2, PSA 104.54, QED 0.61
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(Cc3ccccn3)C2)cc1C
InChIKey: ITOLHAUUQSTUHF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.45, ALogP 3.8, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2F)s1
InChIKey: QIKOKQUHAPKEDH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.43, ALogP 3.77, HBA 7, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): Nc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: TTWXSSUDTSHGAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.75, ALogP 2.76, HBA 5, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): CC(C)C[C@@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.Cl
InChIKey: MTTJTBGSQTVTMM-UTONKHPSSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.85, ALogP 3.74, HBA 6, HBD 1, PSA 82.01, QED 0.61
Compound (SMILES): CCCOc1ccc(CN=C(S)NCc2ccc(OC(C)C)cc2)cc1
InChIKey: IOWSODAHYNSLKU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.53, ALogP 4.84, HBA 3, HBD 2, PSA 42.85, QED 0.38
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccccc1F
InChIKey: TYGPXZKDGNLAFX-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 441.46, ALogP 3.56, HBA 7, HBD 0, PSA 74.3, QED 0.61
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc(OC)c1OC
InChIKey: GBHGEQDEWKUBJT-LGMDPLHJSA-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 450.58, ALogP 3.32, HBA 7, HBD 0, PSA 68.31, QED 0.47
Compound (SMILES): CC(C)C(=O)NC1=NC(=O)CS1
InChIKey: ROBFNOGRCNMSOE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 186.24, ALogP 0.39, HBA 3, HBD 1, PSA 58.53, QED 0.64
Compound (SMILES): COc1ccc(C2=C(N)N(c3ccccc3)C(C)C2=O)cc1OC
InChIKey: RAWBCZVXEKEHTA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.81, HBA 5, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccoc1C
InChIKey: HPWMYRNWEOPAMY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.28, ALogP 3.16, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC(C)Nc1nc(NC(N)=S)nc(NC(C)(C)C)n1
InChIKey: FGOGONHSAQKXSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.4, ALogP 1.56, HBA 6, HBD 4, PSA 100.78, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: WKTKMBWVQRXHIG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.48, ALogP 4.84, HBA 2, HBD 1, PSA 18.51, QED 0.74
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C2CCCN32)CC1
InChIKey: RXZFQYDLKCWRLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.44, ALogP 0.54, HBA 5, HBD 1, PSA 72.96, QED 0.84
Compound (SMILES): CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: GDCWEMJYJAYGAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 3.31, HBA 4, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: XFJJRPKPJBEGSO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.36, ALogP 2.64, HBA 5, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): CCN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: SRRYPBJDOVCLPY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.32, ALogP 3.46, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12
InChIKey: VVEURSMFVMFNDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.49, ALogP 2.24, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChIKey: UCPPQVZOICBVJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.6, ALogP 0.08, HBA 10, HBD 0, PSA 80.77, QED 0.47
Compound (SMILES): COc1ccc(C2N=C(S)N3C(c4ccc(OC)cc4)N=C(S)N23)cc1
InChIKey: DBYLDJATTOHJLI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.5, ALogP 3.52, HBA 6, HBD 2, PSA 49.66, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: GROWDUHTXQKUEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.46, ALogP 5.99, HBA 1, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
InChIKey: INTPYHLXHFYVGB-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 445.47, ALogP 2.07, HBA 8, HBD 2, PSA 128.23, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCC1CCCO1
InChIKey: OJLFVHMIDPWDAD-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.32, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CSc1ccc(C(=S)N2CCN(C)CC2)cc1
InChIKey: RCMQMHOLHDLNKV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.44, ALogP 2.33, HBA 3, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: OVEBIQBFXZXHFI-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 422.46, ALogP 1.73, HBA 7, HBD 1, PSA 103.4, QED 0.72
Compound (SMILES): C=CCC(Nc1ccccc1)c1ccc(OC)c(OC)c1
InChIKey: XQAOERIZYMRWSJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 33649 nM (pChEMBL 4.46999979019165)
Descriptors: MW 283.37, ALogP 4.43, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: RKXIXTWCGMSGEK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.31, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCCCN=C(S)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIKey: HFLDPELHRLYZEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.47, ALogP 3.1, HBA 3, HBD 1, PSA 35.91, QED 0.3
Compound (SMILES): Cc1ccnc(SCC(=O)c2cccs2)n1
InChIKey: DPQUKKZUIFRXEK-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 250.35, ALogP 2.82, HBA 5, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2C1C1(C3)C(=O)NC(=O)N(C)C1=O
InChIKey: CSZIBGKKHPBELW-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 443.46, ALogP 1.36, HBA 7, HBD 1, PSA 104.09, QED 0.53
Compound (SMILES): CC1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1
InChIKey: CIKJUBWQMFXUKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.52, ALogP 5.66, HBA 5, HBD 0, PSA 41.91, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1CCCO1
InChIKey: IEPNSHZILHEGAP-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 350.44, ALogP 4.59, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2S)cc1
InChIKey: BVJWCLJAFSANEC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.43, ALogP 0.99, HBA 5, HBD 3, PSA 102.15, QED 0.71
Compound (SMILES): COc1ccc(C2C(C(=O)NCc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: LXYCKQUKBQBADF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.52, ALogP 3.33, HBA 6, HBD 1, PSA 89.99, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)C(c1ccc(O)cc1)N(Cc1cccs1)C(=O)C1COc2ccccc2O1
InChIKey: DSLWFRZDCXVYLY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.61, ALogP 4.53, HBA 6, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)c1n[nH]c(Cn2cncn2)n1
InChIKey: JXHNDLZDXPSJRU-NYYWCZLTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.74, ALogP 2.16, HBA 6, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
InChIKey: UNAQWYFIKDQXJZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.24, ALogP 2.08, HBA 5, HBD 2, PSA 90.01, QED 0.87
Compound (SMILES): O=C(c1ccccc1-n1cccn1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
InChIKey: PFFBHWPMXJZCBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.49, ALogP 4.54, HBA 4, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cc2cnccn2)no1
InChIKey: LWHYLDGXGQHVST-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.84, ALogP 3.07, HBA 7, HBD 1, PSA 99.37, QED 0.62
Compound (SMILES): CCN(C(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cc(OC)ccc1OC
InChIKey: LRIHVJAWLVEUPP-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 411.46, ALogP 3.75, HBA 7, HBD 0, PSA 86.92, QED 0.53
Compound (SMILES): Cc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1
InChIKey: TZGPIRGKXHIWSY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.19, ALogP 3.34, HBA 4, HBD 0, PSA 52.81, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1
InChIKey: YYFIPTVPONYMFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.42, ALogP 3.53, HBA 7, HBD 0, PSA 62.45, QED 0.5
Compound (SMILES): COc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: OITNHPHWVYTUQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.2, ALogP 2.57, HBA 4, HBD 0, PSA 47.9, QED 0.83
Compound (SMILES): CC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1
InChIKey: VAMSFMFPYABFIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.35, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccncc1
InChIKey: AFXLGOOBQNRRAD-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6605 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.87, ALogP 3.8, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): O=C1c2ccccc2N2C(=O)c3ccccc3C2N1O
InChIKey: CMQQFBSFQVDHII-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 266.26, ALogP 2.19, HBA 3, HBD 1, PSA 60.85, QED 0.74
Compound (SMILES): COc1cc(C2NC(S)=NC(C)=C2C(=O)c2ccccc2)ccc1OC(F)F
InChIKey: QGWSNHZVEVZGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.44, ALogP 4.38, HBA 5, HBD 2, PSA 59.92, QED 0.55
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NN1C(=O)c2ccccc2C1=O
InChIKey: LITSRXATNKIIBM-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 395.27, ALogP 3.55, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccccc1
InChIKey: MCCINXCAXRFPJR-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.81, ALogP 3.26, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1
InChIKey: FOFCWHYQOCJUSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.42, ALogP 3.31, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1
InChIKey: FFVWXPGYTIZUCO-MLPAPPSSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.33, ALogP 2.3, HBA 7, HBD 1, PSA 128.08, QED 0.37
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CCC2=O)c1
InChIKey: APVMERITXQMCHA-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 525.48, ALogP 5.8, HBA 3, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: GLKWLQVECQPEBT-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 351.43, ALogP 3.72, HBA 5, HBD 1, PSA 78.92, QED 0.71
Compound (SMILES): Cc1ccc(C)n1-c1nccc(-c2ccco2)n1
InChIKey: BSOZDRMTDHXBTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: PRHPUPZVWXCHHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.72, ALogP 4.09, HBA 4, HBD 1, PSA 48.72, QED 0.82
Compound (SMILES): O=Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ncccn12
InChIKey: QPWJAIUKYMKWGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.22, ALogP 2.7, HBA 7, HBD 0, PSA 102.76, QED 0.41
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: KOPXDTLPUGBGOE-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 476.53, ALogP 2.11, HBA 9, HBD 0, PSA 102.68, QED 0.49
Compound (SMILES): Cl.Cn1nnnc1SCCNCc1cccc2ccccc12
InChIKey: MIOXIZOVZXOVKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.4, ALogP 2.25, HBA 6, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)s1
InChIKey: CQTOEYMGRJEPEZ-OUKQBFOZSA-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 428.54, ALogP 4.02, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4OC)ccc1c23
InChIKey: NRIPCAUCAUVABP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.44, ALogP 3.63, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: XTWUFIGSHOSSSS-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 340.43, ALogP 3.14, HBA 6, HBD 0, PSA 65.53, QED 0.8
Compound (SMILES): COc1ccc2c(CC(=O)N(C)CC3COc4ccccc4O3)coc2c1
InChIKey: YGRYTBJASIUBJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.4, ALogP 3.28, HBA 5, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1
InChIKey: RIRHHQOTXQHHSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.41, ALogP 2.02, HBA 10, HBD 2, PSA 128.46, QED 0.47
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1ccc2ncccc2c1
InChIKey: KKRPKYIJVUVTNG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.4, ALogP 2.55, HBA 3, HBD 3, PSA 66.38, QED 0.33
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1
InChIKey: MGIYGGZNVJCBLD-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 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.44
Compound (SMILES): N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2
InChIKey: LGVQWXYAWULHME-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 323.42, ALogP 3.08, HBA 4, HBD 1, PSA 79.77, QED 0.88
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)NCCC1=CCCCC1
InChIKey: CXDUHNMWCRVTTD-VAWYXSNFSA-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 343.42, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1
InChIKey: MXWNNPLJCNSDGA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.48, ALogP 2.2, HBA 9, HBD 2, PSA 114.69, QED 0.54
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIKey: PFPORCXOCGBIOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): N#CCn1c(C2CCCCC2)nc2ccccc2c1=O
InChIKey: GGILJQMBUYCAGJ-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 13088 nM (pChEMBL 4.880000114440918)
Descriptors: MW 267.33, ALogP 2.97, HBA 4, HBD 0, PSA 58.68, QED 0.84
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1=COCCO1
InChIKey: WXENNJFPZHMJRH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.39, ALogP 3.79, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1
InChIKey: WEWGGNKGXXXULQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.44, ALogP 3.19, HBA 7, HBD 1, PSA 107.88, QED 0.63
Compound (SMILES): CC(C)(C)c1csc(N(CCC#N)CCC#N)n1
InChIKey: GURTWRLCPREQFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.38, ALogP 3.07, HBA 5, HBD 0, PSA 63.71, QED 0.82
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1
InChIKey: GAAMSWMSZABEAA-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 407.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3ccc(C)o3)no2)c1
InChIKey: KETUQBGPMYUQCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.63, HBA 6, HBD 0, PSA 85.78, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1
InChIKey: BZUQWFODOSHYQJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 459.96, ALogP 3.91, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(F)cc1)c1ccco1
InChIKey: PTPDTLVDPFVYFP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.32, ALogP 2.99, HBA 6, HBD 1, PSA 96.53, QED 0.71
Compound (SMILES): COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIKey: ZNRGRZVYTCGWAW-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 277.63, ALogP 4.02, HBA 3, HBD 0, PSA 35.26, QED 0.83
Compound (SMILES): Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1
InChIKey: DYRANOVEYJCRQD-SNAWJCMRSA-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 482.66, ALogP 5.2, HBA 8, HBD 3, PSA 120.48, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccc(F)cc4)cnn3c2N)cc1
InChIKey: GHFABQDLEKARQV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 334.35, ALogP 3.79, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl
InChIKey: WKNDDZGSBSXERU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 255.71, ALogP 2.82, HBA 4, HBD 1, PSA 72.4, QED 0.5
Compound (SMILES): CSc1n[nH]c(NCc2ccc(C)cc2)n1
InChIKey: WSNIJXFCRBNQTJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.33, ALogP 2.45, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1
InChIKey: IIAVYPHJXDPHEZ-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 390.43, ALogP 3.86, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
InChIKey: YTVATPMLVUWRNN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.45, ALogP 2.03, HBA 7, HBD 1, PSA 114.63, QED 0.8
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: HYWKBVDVMSFWEO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 366.37, ALogP 3.88, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): O=C(NCCCn1cccn1)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: QZKKTYORCAAABF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.79, ALogP 3.06, HBA 6, HBD 1, PSA 82.18, QED 0.61
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O)=C\c1ccccc1
InChIKey: WSBWFUVAHOXHOR-IFOOIOCMSA-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 463.63, ALogP 4.18, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CC(C)c1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1
InChIKey: WMECFCLKNUKCCW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39910 nM (pChEMBL 4.39900016784668)
Descriptors: MW 371.48, ALogP 5.55, HBA 4, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(NC1=NCCC1)c1ccccc1.Cl
InChIKey: HZANNJPHUWWYJH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29894 nM (pChEMBL 4.52400016784668)
Descriptors: MW 188.27, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.76