lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)cc1F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIKey: UQLRHUGCMKWETD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.32, ALogP 3.37, HBA 5, HBD 0, PSA 76.34, QED 0.48
Compound (SMILES): CCCC(=O)c1ccc(N2CCCC2)c(F)c1
InChIKey: VKSFCOHWIAGNDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.3, ALogP 3.41, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccccc3)c1C#N)C(=O)c1ccccc1-2
InChIKey: ABJAWCBRBJOZQR-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 296.33, ALogP 4.14, HBA 3, HBD 0, PSA 53.75, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ccccc1
InChIKey: WITBRHUYBFKPOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.55, ALogP 5.33, HBA 6, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): Cc1ccc(/C=C2\CCC3=C2OC(N)=C(C#N)C3c2ccc(C)cc2)cc1
InChIKey: VOQKAJAXRLCSAF-CPNJWEJPSA-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 354.45, ALogP 5.24, HBA 3, HBD 1, PSA 59.04, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: VZKLXPYWMNFXHX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.2, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1
InChIKey: TWRBGIYEIJKVHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.61, ALogP 2.36, HBA 8, HBD 3, PSA 118.23, QED 0.45
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)cc1
InChIKey: FSFQOZPFDYDGRE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.35, ALogP 2.75, HBA 6, HBD 1, PSA 83.09, QED 0.81
Compound (SMILES): Cc1ccc(SCC(=O)NN=C2CCN(C)CC2)cc1
InChIKey: YWEDFKAJCZGYPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.42, ALogP 2.28, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: HQQUMEMBVOTBKA-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.86, ALogP 4.39, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1OC
InChIKey: JPLGLYXSYMSYAT-MJQKZAJVSA-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 483.61, ALogP 6.29, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Br)cn3)n2)cc1
InChIKey: LBCZWSIYSPLFSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.17, ALogP 4.12, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2nc1C
InChIKey: CMSNNWXQRCLLEX-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 292.34, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1cc(OCC(=O)NC(C)C)cc(C)c1Cl
InChIKey: TXTLOPLGMCQMHP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.75, ALogP 2.86, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1cccc(-c2noc(CNC(=O)Nc3ccc(F)cc3)n2)c1
InChIKey: BGDQMNPLVQEEOY-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 326.33, ALogP 3.51, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(S)c3ccc4ccccc4c3n2)cc1
InChIKey: SDYNRRUFNBIIIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.4, ALogP 4.75, HBA 4, HBD 1, PSA 35.01, QED 0.33
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: WJAGHEYNYPDBNE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.35, ALogP 3.85, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc3ccccc23)S1
InChIKey: WMHVUSFNJBJQQB-WQLSENKSSA-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 255.3, ALogP 3.16, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): N#C/C(=C/c1cc[nH]c1)C(N)=S
InChIKey: VGBUSGWFOKRCBU-CLTKARDFSA-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 177.23, ALogP 1.21, HBA 2, HBD 2, PSA 65.6, QED 0.41
Compound (SMILES): Cc1nn(C)c(C)c1CN(Cc1nc(CCC(C)C)no1)C(C)C
InChIKey: AZCGPYGJRIQRDE-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 333.48, ALogP 3.42, HBA 6, HBD 0, PSA 59.98, QED 0.74
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIKey: IIINLHMPSKJVHW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 3.76, HBA 7, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)=N1
InChIKey: WNUXXMMRQDFAQW-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.49, ALogP 5.18, HBA 4, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): Cn1cc(CN2CCCC(C(=O)c3nccn3C)C2)c(-c2cccc(Cl)c2)n1
InChIKey: BBVYTQQSQXZMBF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.91, ALogP 3.57, HBA 6, HBD 0, PSA 55.95, QED 0.62
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1
InChIKey: JNGIRKBXQIQSAT-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 316.45, ALogP 2.84, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1
InChIKey: CEJRBOCTEXDYNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 2.79, HBA 6, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccco1
InChIKey: YLAQOFHBRHDIGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.42, ALogP 4.5, HBA 6, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): CCCCCC1CC(CC#CCN2CCOCC2)C(=O)O1.O=C(O)C(=O)O
InChIKey: MUPASMRRHKGOOX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.41, ALogP 2.22, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): Cn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F
InChIKey: SEMVRGZREQOEHQ-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 285.23, ALogP 3.05, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): Cc1cnc(C(=O)Nc2nnc(C)s2)cn1
InChIKey: JYUXZTKVCXSARW-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 235.27, ALogP 1.2, HBA 6, HBD 1, PSA 80.66, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3C(=O)c4cccc(N)c4C3=O)c3ccccc3n2)cc1
InChIKey: NNKVYQVSGWIPIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.43, ALogP 4.23, HBA 5, HBD 1, PSA 93.36, QED 0.4
Compound (SMILES): O=C(COC(=O)c1ccccc1O)Nc1ncc(Cl)cc1Cl
InChIKey: KIVWYXRINBJLMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.15, ALogP 2.89, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1O
InChIKey: DZZXFXVYNFXIQD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 360.35, ALogP 1.25, HBA 6, HBD 4, PSA 133.6, QED 0.37
Compound (SMILES): CCNc1nc(NCC)nc(-n2nc(C)cc2C)n1
InChIKey: RVJXZWPDMROVRK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.33, ALogP 1.54, HBA 7, HBD 2, PSA 80.55, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1
InChIKey: FFLCRKJJZLESPV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.35, ALogP 1.42, HBA 8, HBD 3, PSA 149.06, QED 0.39
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIKey: WNHFCJJXVJPNAK-NRFANRHFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 491.57, ALogP 3.44, HBA 6, HBD 3, PSA 109.52, QED 0.29
Compound (SMILES): CN1CCN(C(=O)c2ccc(C3SCC(=O)N3Cc3ccco3)cc2)CC1
InChIKey: QXKXAQVPGCJBHP-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 385.49, ALogP 2.44, HBA 5, HBD 0, PSA 57, QED 0.81
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n2C)o1
InChIKey: WEMKVXZBYCUZBY-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 241.29, ALogP 3.09, HBA 4, HBD 1, PSA 42.99, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)C(C(=O)NCc2cccc(OC)c2)c2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: XOHYNDHROHINFC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.92, ALogP 4.49, HBA 5, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): Cc1cc2n(n1)C(c1sccc1C)Nc1ccccc1-2
InChIKey: WOKZRZDPQCJVNH-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 281.38, ALogP 4.2, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)n1
InChIKey: NWTKNIHTZFDZBP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.56, ALogP 2.32, HBA 7, HBD 0, PSA 98.57, QED 0.6
Compound (SMILES): CC1CCN(C(=S)c2ccc(O)cc2)CC1
InChIKey: UKAFKKJTWPITNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)=N/N=C(\N)SCc1ccccc1
InChIKey: ZQZSCLVJHVILHH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3672 nM (pChEMBL 5.429999828338623)
Descriptors: MW 221.33, ALogP 2.63, HBA 3, HBD 1, PSA 50.74, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nn(C)c(=S)s2)n1
InChIKey: NYQSPJJAWCBXOO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.46, ALogP 2.35, HBA 8, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: LRLURLCMZHCHSB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.88, ALogP 3.79, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nnnn2C(C)C)c1
InChIKey: RVKCVGGFRXIVJL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.41, ALogP 1.94, HBA 7, HBD 2, PSA 101.8, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc34)n2)cc1
InChIKey: SEYUVKMUSMZXKS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.47, ALogP 2.77, HBA 9, HBD 1, PSA 112.99, QED 0.55
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1cccnc1
InChIKey: VWVWQJURZYZUEM-LCYFTJDESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.34, ALogP 3.16, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): O=C(c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: PZJJXAWMWWLXRN-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 411.77, ALogP 2.94, HBA 6, HBD 0, PSA 72.62, QED 0.65
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1
InChIKey: DGIULGMGZWHBSC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.45, ALogP 3.64, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: GLPQYGNMDDBBGK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.29, ALogP 2.79, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cccc(CSc2nc3ccccc3cc2C=O)c1
InChIKey: JJUNZYHVXKDSPW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.39, ALogP 4.35, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)cc(OC)c1O
InChIKey: XNICRALAGDJCBC-YCRREMRBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.3, ALogP 1.65, HBA 7, HBD 3, PSA 140.97, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)sc2c1CCCC2
InChIKey: FHWYVIJGQZWILE-IFCLKOLQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.58, ALogP 4.37, HBA 6, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIKey: SHJNHIBXDMEPLY-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 437.55, ALogP 4.35, HBA 8, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C
InChIKey: ILQLITDRYFHAGM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.44, ALogP 4.01, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: WPYHQFCCELQHCZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.47, ALogP 3.97, HBA 8, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2ccco2)CC1
InChIKey: CAILFIJKSGLPIU-UYRXBGFRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 2.6, HBA 4, HBD 2, PSA 83.7, QED 0.66
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2cccc(Cl)c2)no1
InChIKey: SGZXNMUXPVCCIC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.79, ALogP 3.79, HBA 4, HBD 0, PSA 61.98, QED 0.69
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HTNJBKDPEMVSKK-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 395.38, ALogP 3.62, HBA 7, HBD 1, PSA 133.2, QED 0.5
Compound (SMILES): OCCSc1nnc(Nc2ccccc2)s1
InChIKey: WVXJMKWHXSHISK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 253.35, ALogP 2.37, HBA 6, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCOCC4)o3)nc2c1
InChIKey: AKPVXTOQBCLSOY-KAMYIIQDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 3.37, HBA 5, HBD 1, PSA 78.08, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C
InChIKey: VKWWKRHNXHIQLV-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 454.44, ALogP 3.67, HBA 6, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1C
InChIKey: FOKIMNXISKFDAT-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 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/NC34CN5CN(CN(C5)C3)C4)C2=O)c1
InChIKey: IQHCQDQPEDQEGN-UUASQNMZSA-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 382.42, ALogP -0.39, HBA 7, HBD 2, PSA 88.23, QED 0.54
Compound (SMILES): CCN(CC)C(=O)C1=C(C)N=C(S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: FSYBUYCSMCHYPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 480.04, ALogP 5.27, HBA 5, HBD 2, PSA 62.52, QED 0.47
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
InChIKey: JPWDHLSEJYYLAP-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 431.83, ALogP 2.87, HBA 8, HBD 0, PSA 108.86, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1
InChIKey: AGZBIJSPWBFMJT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.42, ALogP 2.44, HBA 5, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N
InChIKey: YJPQDUDJUXMNSZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 306.39, ALogP 1.33, HBA 5, HBD 2, PSA 86.92, QED 0.82
Compound (SMILES): Cc1nn2c(NCc3cccnc3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: NBRWOZJPNLEODY-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 355.44, ALogP 4.2, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: GEMSDVYZWVGUAM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.41, ALogP 4.22, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UGXBHFRDAXTDEG-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.37, ALogP 3.29, HBA 7, HBD 1, PSA 120.91, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1
InChIKey: BQGLGWCJTINBQO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.35, ALogP 2.88, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1.Cl
InChIKey: IKMPUAYGBBZEAE-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 363.5, ALogP 3.62, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: OFVLNBHHTWJVHV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.49, ALogP 4.27, HBA 8, HBD 0, PSA 86.92, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3)on2)cc1
InChIKey: WHPVSRMCTGJXSY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1
InChIKey: WMPQHBDLTZKKCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 2.73, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccc(F)cc1
InChIKey: GXZNOLKGILXESM-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 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])c(NCC(=O)O)n2)c1
InChIKey: HOERROJJRGIXRF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5379.13 nM (pChEMBL 5.269999980926514)
Descriptors: MW 332.32, ALogP 2.11, HBA 7, HBD 3, PSA 126.62, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: CPYOZBMQKLEIDF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 3.11, HBA 4, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccs3)C(=O)N2Nc2ccccc2)cc1
InChIKey: OCWSKBSKQSTJEH-RGEXLXHISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(N=C(S)N2CCN(c3ccc(O)cc3)CC2)cc1)N1CCOCC1
InChIKey: XFYHKRSAJRBIBU-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 462.6, ALogP 2.15, HBA 6, HBD 2, PSA 85.68, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)Nc1cccc2ccccc12
InChIKey: URZIXIWVASOVSX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.33, ALogP 2.6, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC1CCN(CCc2nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2C)CC1
InChIKey: UGRJTJGRCAXPEK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.55, ALogP 3.79, HBA 5, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): Clc1cc(Br)ccc1NCc1cccnc1
InChIKey: GJHUVARWYLSHFF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.58, ALogP 4.11, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-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 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIKey: SXEPLOATSJYNLY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.81, ALogP 2.16, HBA 5, HBD 0, PSA 74.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccs1
InChIKey: INFRPCWWCZSIMD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.86, ALogP 2.28, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): COc1ccc(OCCN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1
InChIKey: PQGPWJOQHQVKAD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(Sc3ccc(C)cc3)o2)C1=O
InChIKey: UIAOLBZDMNMGIC-GXDHUFHOSA-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 328.39, ALogP 3.65, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): [Na+].[O-][Br+2]([O-])[O-]
InChIKey: XUXNAKZDHHEHPC-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 128.91, ALogP -2.94, HBA 3, HBD 1, PSA 66.35, QED 0.38