lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCCn2cc(C(=N)NO)c3ccccc32)cc1C
InChIKey: YKQDHFNIQRMUPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 3, PSA 70.27, QED 0.38
Compound (SMILES): NC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RIMCVMYTXGEVLC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.24, ALogP 2.2, HBA 2, HBD 3, PSA 67.15, QED 0.42
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: SRMLDBJRZJDHIM-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 390.44, ALogP 1.42, HBA 7, HBD 1, PSA 90.33, QED 0.67
Compound (SMILES): COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Br
InChIKey: QWXCECQPTQHCKS-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 355.24, ALogP 5.15, HBA 3, HBD 2, PSA 33.29, QED 0.67
Compound (SMILES): Cc1ccccc1OCC(O)Cn1nnc2ccccc21
InChIKey: RGCCDLNIENZMLH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.33, ALogP 2.18, HBA 5, HBD 1, PSA 60.17, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)C[S+]([O-])CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIKey: YLRRLGOVCRYBIR-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 445.56, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CN1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N(C)C1=O
InChIKey: NTCIUNUUWOJGEH-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 356.43, ALogP 1.17, HBA 5, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1c[nH]c2ccccc12
InChIKey: DXUYYCVGAAWCLG-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 356.41, ALogP 2.2, HBA 4, HBD 3, PSA 94.3, QED 0.67
Compound (SMILES): Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: QEKJUDMEUXQWLD-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): CCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccc(Cl)cc1
InChIKey: JHSUXLZQFXLRRM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.87, ALogP 4.61, HBA 5, HBD 1, PSA 68.01, QED 0.64
Compound (SMILES): C[N+]12CCCCC1[C@@H](CO)CCC2.[Br-]
InChIKey: LAPXLOURJLSYBM-CVEKITNISA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 5515 nM (pChEMBL 5.260000228881836)
Descriptors: MW 184.3, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIKey: SDGUUNRSWOTADS-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 321.81, ALogP 1.7, HBA 5, HBD 2, PSA 59.83, QED 0.9
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1
InChIKey: NLGVQMMUBMDJNO-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 429.87, ALogP 4.8, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cl.Fc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIKey: XILORQARGDNQME-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 384.46, ALogP 2.9, HBA 8, HBD 0, PSA 77.55, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)Nc2ccccc2)n1
InChIKey: UTFOBCMLQXBTBL-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 281.32, ALogP 2.02, HBA 5, HBD 1, PSA 81.91, QED 0.68
Compound (SMILES): Cn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2c([N+](=O)[O-])cccc21.[I-]
InChIKey: YHJVFKFRYUBFCS-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.55, ALogP 6.76, HBA 4, HBD 0, PSA 64.84, QED 0.15
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)Nc1ccccc1
InChIKey: SCOYYLUSVCRBQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.4, ALogP 2.28, HBA 4, HBD 2, PSA 66.49, QED 0.88
Compound (SMILES): Br.CCc1ccc(C(=O)CN2CCSC2=N)cc1
InChIKey: BFWULPZAUJHWNE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.35, ALogP 2.42, HBA 3, HBD 1, PSA 44.16, QED 0.83
Compound (SMILES): CCC(Sc1nnnn1C)C(=O)Nc1ccc(C(C)=O)cc1
InChIKey: MKCJYSSNZZGXFW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.39, ALogP 1.92, HBA 7, HBD 1, PSA 89.77, QED 0.65
Compound (SMILES): CCCc1cc(O)n2nc(NCc3ccc(OC)c(OC)c3)nc2n1
InChIKey: UYZNJFINBBAWCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 2.41, HBA 8, HBD 2, PSA 93.8, QED 0.68
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIKey: ONJIEZOSLIJWQG-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 331.39, ALogP 3.61, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCOCC1
InChIKey: QSEGCEHDKKPSNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.8, ALogP 1.81, HBA 5, HBD 0, PSA 64.43, QED 0.85
Compound (SMILES): COC(=O)c1cc(-c2c(C)oc3cc(O)ccc3c2=O)c(C)o1
InChIKey: ZMXFFUYGRAPFJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.29, ALogP 3.16, HBA 6, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: RTRVTKGGQPRLBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.31, ALogP 3.42, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): O=C1CN(Cc2nc(O)c3ccc(Cl)cc3n2)CCN1
InChIKey: BYOWWLGGGBNWOT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.73, ALogP 0.92, HBA 5, HBD 2, PSA 78.35, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1
InChIKey: ZZUXOFDUSHOQNI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: BGOSATMJICJGCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.57, ALogP 3.79, HBA 8, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIKey: NPOOKOYUJJMGED-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.57, ALogP 3.86, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-KAMYIIQDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCCCC1
InChIKey: HUAAVUJJVWUMCT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.36, ALogP 0.84, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C
InChIKey: ZVWMPVIVASTROJ-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 406.46, ALogP 2.66, HBA 9, HBD 1, PSA 99.88, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: FPODLJZQGKLSOA-HFZDXXHNSA-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 459.5, ALogP 4.48, HBA 6, HBD 2, PSA 86.25, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)s1)c1cc2ccccc2o1
InChIKey: ALWTYYGKTVBYRA-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 320.75, ALogP 4.19, HBA 5, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCCC1)c1ccco1
InChIKey: PIIYILCWWZVUHS-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 338.41, ALogP 3.37, HBA 5, HBD 1, PSA 63.3, QED 0.77
Compound (SMILES): CCN(CC)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F
InChIKey: UTLPQHBSNOQSJP-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 339.37, ALogP 3.31, HBA 5, HBD 1, PSA 53.94, QED 0.84
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: FZTRSMRBJPVFLE-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.41, ALogP 3.88, HBA 4, HBD 2, PSA 80.42, QED 0.75
Compound (SMILES): C/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1
InChIKey: JJCHNJLXFSRZOD-VAWYXSNFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.22, ALogP 4.02, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CC1CCc2c(C(=O)Nc3nccs3)csc2C1
InChIKey: LSDTZRXQOXPXFY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 3.58, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N(CCc1ccncc1)C(C)C)C(=O)CO2
InChIKey: RLKWNJIYYAWWEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.61, ALogP 2.32, HBA 6, HBD 0, PSA 100.12, QED 0.51
Compound (SMILES): O=C(NCc1cccs1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: GCEXAEIQIGRZQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.85, ALogP 2.62, HBA 8, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cccnc1
InChIKey: MMZFFPSIIQHAJA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.7, ALogP 2.67, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCOC(=O)c1c(C)nsc1S
InChIKey: KQXQFBZPLYAJCK-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 203.29, ALogP 1.92, HBA 5, HBD 1, PSA 39.19, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(N)ccc1c23
InChIKey: LZXPPDSORWBMRR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.25, ALogP 2.4, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CN1CCN(CCCCOc2ccccc2C=O)CC1.O=C(O)C(=O)O
InChIKey: MEYFTIBEKNWODR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.38, ALogP 1.91, HBA 4, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Br
InChIKey: RDPPTEVNUAEGLQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.24, ALogP 3.79, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(Cc1ccc(O)cc1)NC1CCCCCC1
InChIKey: HKSXWDYUMJLSJU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.34, ALogP 2.77, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: DOWXZZSUMGTRPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.42, ALogP 4.23, HBA 6, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Oc1ccccc1N1CCN(CC(O)COCc2ccccc2Cl)CC1
InChIKey: JDOGLOQVBOISBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.88, ALogP 2.75, HBA 5, HBD 2, PSA 56.17, QED 0.78
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YUEXIKUAXLUDAP-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 437.57, ALogP 3.76, HBA 3, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1
InChIKey: JZKXGDVUHZCZAG-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 413.48, ALogP 3.52, HBA 7, HBD 0, PSA 82.35, QED 0.59
Compound (SMILES): Cc1cc(=O)n(Cc2ccc(OC(C)C)cc2)c(=S)[nH]1
InChIKey: GKZHVVPOPMZVNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.39, ALogP 3.05, HBA 4, HBD 1, PSA 47.02, QED 0.88
Compound (SMILES): COc1ccc(/C=C/c2cc(=O)c3ccc(OC)cc3o2)cc1
InChIKey: JKSLCNQYOBYBOM-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CN(C)CCOC(=O)c1ccc2[nH]c3c(c2c1)CSCC3.Cl
InChIKey: KLKCRNLMEUQBDE-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 304.42, ALogP 2.68, HBA 4, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1N
InChIKey: RQPNLQXHGVVKRW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.23, ALogP 1.56, HBA 6, HBD 1, PSA 86.94, QED 0.85
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1ccccc1
InChIKey: IDOKXJMVJNWBTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.39, ALogP 1.99, HBA 2, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): CNCCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIKey: CPIISYNSHPFAKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.32, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21
InChIKey: OLGRAIQONDDWCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 4.3, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): Nc1ccc(C(CC(=O)O)n2cccc2)cc1
InChIKey: WENHWQURZXLMAE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.27, ALogP 2.13, HBA 3, HBD 2, PSA 68.25, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CSc2nnnn2C)n(-c2ccccc2)n1
InChIKey: LUHNZPPVDSURQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.39, ALogP 1.44, HBA 8, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): Cc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: DMCGEDUQPQSKBS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.46, ALogP 5.04, HBA 4, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): CSCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1
InChIKey: NPKMVXKPVVWNEY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.61, ALogP 1.15, HBA 7, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): Cc1oncc1C(S)=Nc1ccccc1
InChIKey: RBRBBRSFDQFJDL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.28, ALogP 2.99, HBA 3, HBD 1, PSA 38.39, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)OC3CCOC3=O)coc2c1
InChIKey: NKWVGEQTYFCWMV-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 274.27, ALogP 2.14, HBA 5, HBD 0, PSA 65.74, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIKey: WIZLNTLMXHHOKH-RMKNXTFCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.45, ALogP 2.11, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): CCSc1nnc(NC(=O)Nc2cccc(C)c2)s1
InChIKey: HSKUAZICEDRLIV-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 294.41, ALogP 3.6, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br
InChIKey: SMWXHOWVDWZHDT-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 484.35, ALogP 3.96, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): O=C(c1ccc(-n2cnnn2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NBASXBUUNPZFKJ-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 424.51, ALogP 3.21, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NC1CCCC1
InChIKey: XBZGNPPKPQINHK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.34, ALogP 1.49, HBA 5, HBD 3, PSA 113.18, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIKey: SZPQTSUDPDNCAK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1
InChIKey: GADVRFSWDPZFDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.4, ALogP 4.63, HBA 5, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)n1
InChIKey: XAVAWWNXPLXTSS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/C=C/c2ccccc2)c(O)n1
InChIKey: WOXWXANRVYHERN-JMQWPVDRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.34, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): NC(=O)C1CCCN(CCCNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: AGBUDEYYSOKEAP-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 417.56, ALogP 3.42, HBA 4, HBD 3, PSA 87.04, QED 0.47
Compound (SMILES): O=C(NCc1ccco1)c1csc2c1CCCCC2
InChIKey: LDLYKRKLWJUWHW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.37, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): C1CCC(Nc2nc3nonc3nc2N2CCSCC2)C1
InChIKey: BJHGDBMVHPNALY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.4, ALogP 1.92, HBA 8, HBD 1, PSA 79.97, QED 0.92
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N(CCO)Cc1ccccc1
InChIKey: AGFZURJKVLBPDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.51, ALogP 4.24, HBA 5, HBD 1, PSA 58.36, QED 0.5
Compound (SMILES): Cc1ccccc1CN(C)C(C)C(=O)Nc1ccccc1F
InChIKey: NZMSPTLXXXMNCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.38, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNHUBBLEJHRNQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.55, ALogP 5.19, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1
InChIKey: IUFTXNNJGASZHB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.32, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHOCORNTSSVWOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.53, ALogP 2.52, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1
InChIKey: MLEDSVJOYKHDLB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.39, ALogP 2.38, HBA 6, HBD 2, PSA 121.81, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: MNOZDIQAOLEGBE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.31, ALogP 3.81, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: GKTWZZIZYUEJMK-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 369.46, ALogP 5.27, HBA 5, HBD 1, PSA 72.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1
InChIKey: UBCJLRFJJIVGJP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.38, ALogP 3.14, HBA 6, HBD 2, PSA 106.39, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NN=C(c2ccccc2)c2ccccc2)n1
InChIKey: CCBMGCPPZDFKPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.38, ALogP 3.96, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ABUMZSAITJVKFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.28, ALogP 5.22, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccccc1CCc1ccccc1
InChIKey: OOHGYDYKINSFCV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.86, ALogP 5.06, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N
InChIKey: PYLKIUBYVAMNEF-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 328.42, ALogP 2.69, HBA 7, HBD 2, PSA 114.08, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc1C(=O)N(C)C
InChIKey: PFPGFEQXHHXPTR-FNORWQNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.29, ALogP 4.11, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C3=CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1
InChIKey: VEAQKUASDDCJQH-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 397.86, ALogP 2.93, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1)CC2
InChIKey: SRHPZWYYOPXAHW-BDKUJZOCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.36, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1
InChIKey: JRJGVVIONXHSKN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.51, ALogP 5.2, HBA 4, HBD 2, PSA 71.34, QED 0.35