lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(N3CCCC3=O)c3cc(OC)ccc3n2C)cc1
InChIKey: KTWWJXQQZAGQQR-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 435.48, ALogP 3.74, HBA 6, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): CN(C)CCN(C(=O)c1ccccc1Cl)c1nc2c(Cl)cccc2s1.Cl
InChIKey: IJNZSBMIVXNPAI-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 394.33, ALogP 4.81, HBA 4, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21
InChIKey: CICNJQWJQRQCRV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.47, ALogP 1.3, HBA 8, HBD 0, PSA 110.69, QED 0.45
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)nc(O)c1C
InChIKey: IKWSZFOOCOMPBI-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 293.35, ALogP 1.8, HBA 6, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): Cc1ccc(C)c(OCCn2nnc3ccccc32)c1
InChIKey: FSXVWADNKNXEMZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 267.33, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC
InChIKey: LLXMPJBHBTWIIU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.53, ALogP 3.19, HBA 8, HBD 1, PSA 100.37, QED 0.46
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CN2CCOCC2)c1
InChIKey: CJXNSEXHRHVISQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.75, ALogP 1.4, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc2c(c1)OCO2
InChIKey: UWEHZCGAWXMFCN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.36, ALogP 2.37, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): O=C(O)c1nccnc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AXLNADORRZQCOR-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 319.32, ALogP 3.09, HBA 4, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): Cc1ccc(C)c(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: FPDVWUYXGFNIJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.58, ALogP 5.6, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GOEOBAHBPWGNGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 2.73, HBA 5, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: YKPCVEAZTCLLGS-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 294.23, ALogP 3.35, HBA 4, HBD 1, PSA 66.14, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc3scc(CCNS(=O)(=O)c4c(C)noc4C)n3n2)cc1
InChIKey: HTOAYVAEBVIAFA-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.52, ALogP 2.89, HBA 8, HBD 1, PSA 102.39, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1
InChIKey: NYMGMWGUBBEZSL-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 335.4, ALogP 4.64, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccnc3)c2)CC1
InChIKey: OUUDJQQIVUIEOP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 2.53, HBA 6, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): Cc1cc(-n2c(/C=C/c3ccc(Br)s3)nc3ccccc3c2=O)ccc1Br
InChIKey: HCGOFOFVJDGPLG-DHZHZOJOSA-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 502.23, ALogP 6.45, HBA 4, HBD 0, PSA 34.89, QED 0.32
Compound (SMILES): CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1
InChIKey: SVSJQKLFZQINSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.39, ALogP 2.57, HBA 9, HBD 2, PSA 114.69, QED 0.47
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIKey: WKAQWXJHDBABNO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.53, ALogP 2.5, HBA 7, HBD 2, PSA 127.87, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIKey: JYSGMUMWVQEUDL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.53, ALogP 4.68, HBA 5, HBD 1, PSA 96.02, QED 0.36
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCCC2)c1[N+](=O)[O-]
InChIKey: OOXVNONOCMZLIU-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 293.33, ALogP 1.13, HBA 7, HBD 0, PSA 84.63, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Nc2ccccn2)c(C)nc1C
InChIKey: MZZGCAMRMUPINA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.35, ALogP 2.91, HBA 5, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: SLGKSQAZXZMAEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.41, ALogP 3.34, HBA 7, HBD 1, PSA 107.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1
InChIKey: FJQAEABFWAHMPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 5.8, HBA 2, HBD 0, PSA 33.2, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Br)s1
InChIKey: YCGVOLOFZCYQRI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.15, ALogP 3.03, HBA 3, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1
InChIKey: QPMSHFRSHKJYMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.54, ALogP 2.89, HBA 8, HBD 2, PSA 137.73, QED 0.52
Compound (SMILES): Br.Cc1ccccc1Cn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: KPUVZERXQJWFMI-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 400.44, ALogP 4.07, HBA 6, HBD 1, PSA 93.92, QED 0.3
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIKey: LHIXGRIFYDBJDP-UITAMQMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.33, ALogP 0.85, HBA 6, HBD 1, PSA 92.26, QED 0.29
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SCC2
InChIKey: CSZGPJWKOHCPKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.57, ALogP 2.78, HBA 10, HBD 1, PSA 99, QED 0.45
Compound (SMILES): O=C(C[n+]1cc2ccccc2c2ccccc21)c1ccccc1.[Br-]
InChIKey: SBKQWNHZYCTMOV-UHFFFAOYSA-M
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 298.37, ALogP 4.16, HBA 1, HBD 0, PSA 20.95, QED 0.32
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(I)cc1
InChIKey: WCMWVYQHPUQKHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.22, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O
InChIKey: KZQWWAGCSLZWEV-RVDMUPIBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 402.36, ALogP 3.89, HBA 5, HBD 3, PSA 140.63, QED 0.42
Compound (SMILES): CCC(C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)C1CCS(=O)(=O)C1
InChIKey: KOKZVDDXZIBPED-LVZFUZTISA-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 500.57, ALogP 1.3, HBA 10, HBD 1, PSA 148.87, QED 0.38
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3cccs3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C
InChIKey: DPRUJUNHAFZBDE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 569.62, ALogP 5.29, HBA 7, HBD 2, PSA 117.05, QED 0.22
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(C)cc1
InChIKey: YQYWGOWFBKIDNJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 5.17, HBA 6, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: NPWVLJBJSWANRE-GFGVWQOPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.16, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC(C)C1=Nc2cccc3cccc(c23)N1.Cl
InChIKey: JSCGNXYLJHBRDT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.28, ALogP 3.95, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(C)cc2)cc1OC
InChIKey: NURBMRWEERBXIH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.42, ALogP 2.93, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1N=C(S)NCc1ccco1
InChIKey: ODUFWGFYXBTOHL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.5, ALogP 4.63, HBA 6, HBD 3, PSA 98.23, QED 0.26
Compound (SMILES): CCCCN1C2=C(C(=O)CCC2)C(c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O
InChIKey: YIQNPDCRFHSHIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.38, ALogP 6.81, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1
InChIKey: IKSXKCWSTYSRPJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.46, ALogP 3.45, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2CC(=O)c1ccccc1
InChIKey: ZMVPOGGUQIVASK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 535.62, ALogP 3.9, HBA 9, HBD 0, PSA 99.84, QED 0.3
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c(C)c1
InChIKey: FKIGZZQSFGOJBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.55, ALogP 3.47, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: ULWYVIRCQIHATC-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 267.29, ALogP 3.24, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(CNc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)c(OC)c1
InChIKey: KNQKRKNBODYLAF-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3[nH]2)o1
InChIKey: PODOHRWTUCYSIX-CMDGGOBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.26, ALogP 3.63, HBA 2, HBD 1, PSA 41.82, QED 0.72
Compound (SMILES): O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIKey: ZGFVLEYILYCBJG-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 491.61, ALogP 3.54, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(N1CCOCC1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIKey: NRMDUTJZTCULJT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP -0.1, HBA 4, HBD 0, PSA 65.56, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2C)cc1C
InChIKey: KNQCDXXYQXLVOC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.49, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: BZIWOGOCWWZXGQ-OUKQBFOZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.36, ALogP 4.79, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: WBHLXDZDOUCOGT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.75, ALogP 2.93, HBA 6, HBD 1, PSA 97.85, QED 0.67
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C2(C(=O)Nc3ccccc32)C2CCCC=C12
InChIKey: OFZHUKWHABAHGS-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 341.37, ALogP 2.39, HBA 5, HBD 2, PSA 126.49, QED 0.75
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)s3)nc3cccc(C)n23)cc1
InChIKey: DBINJLYGWDRSDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
InChIKey: PBZYAPZLINAHET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: AALBSNQDJDYHSI-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 550.5, ALogP 4.11, HBA 6, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIKey: HCJNQDRURYNZRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.44, ALogP 3.04, HBA 7, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): CCCS(=O)(=O)N1CCN=C1SCc1cccnc1
InChIKey: MZWSECKZNYOHGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.42, ALogP 1.73, HBA 5, HBD 0, PSA 62.63, QED 0.83
Compound (SMILES): N#CC(C#N)=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: FLLAQPNYKRQHPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.74, ALogP 5.13, HBA 4, HBD 0, PSA 65.4, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC
InChIKey: UJXQSKAFPILBCA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.89, ALogP 4.21, HBA 7, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CSc1ccc(OC2CCCCC2NS(=O)(=O)c2ccccc2)cc1
InChIKey: VYCWNEJVRUZLOC-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 377.53, ALogP 4.08, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UKJVKHSEYMKBSX-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 429.51, ALogP 4.66, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(C(O)CN1CCC3(CC1)OCCO3)c(C)n2C
InChIKey: KRZAZGHRYXVEHZ-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 360.45, ALogP 2.37, HBA 6, HBD 1, PSA 56.09, QED 0.91
Compound (SMILES): COc1cccc(C2SCC(=O)N2c2ccc(C)cc2)c1OC
InChIKey: KILCHFUYZIRADV-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 329.42, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIKey: VOLRZXVSMCYQJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 3.61, HBA 5, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OUIITDQPQIOTAZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.74, ALogP 2.19, HBA 5, HBD 2, PSA 99.88, QED 0.86
Compound (SMILES): CC1CCc2nc(NC(=O)C3CC3)sc2C1
InChIKey: FSKSWBHISHRICV-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 236.34, ALogP 2.62, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIKey: ZXTWBPVQUCJZQS-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 351.24, ALogP 2.38, HBA 4, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3F)nnc12
InChIKey: NXYFFVNIUICTNI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.46, ALogP 3.76, HBA 7, HBD 0, PSA 61.42, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1OC
InChIKey: OEOYJDNICKHIML-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.53, ALogP 2.94, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C
InChIKey: PPSCWCCFVLLOKJ-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 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: AALAMDHRAXQYQW-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 265.31, ALogP 2.27, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)cc(O)cc1O
InChIKey: UQSRXQMIXSZGLA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 196.2, ALogP 1.58, HBA 4, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1
InChIKey: BSIDWOSBIXXNBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 2.75, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1
InChIKey: LJYZYKGTHNUAHE-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 365.88, ALogP 3.27, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Cl)cc1
InChIKey: XXHTZOMEXOFEAE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.87, ALogP 2.45, HBA 6, HBD 2, PSA 127, QED 0.69
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: DQXYSIDVUYCADC-NTCAYCPXSA-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 327.38, ALogP 2.38, HBA 4, HBD 1, PSA 71.41, QED 0.52
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: LMOATXHMHJIGGK-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 367.4, ALogP 4.31, HBA 5, HBD 0, PSA 68.98, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1
InChIKey: GYKFWZDWSXIVOD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 443.29, ALogP 5.07, HBA 5, HBD 1, PSA 83.64, QED 0.56
Compound (SMILES): c1cc2c(cc1Nc1nc(-c3ccc4c(c3)OCO4)cs1)OCCO2
InChIKey: SJKGNGKFBYHUHE-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.39, ALogP 4.05, HBA 7, HBD 1, PSA 61.84, QED 0.77
Compound (SMILES): COCc1ccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)o1
InChIKey: GOJTWSLPNKAQJZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.48, ALogP 3.64, HBA 5, HBD 1, PSA 67.85, QED 0.73
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1cccs1
InChIKey: YHRPLDJZBVUBBP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.3, ALogP 2.55, HBA 3, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.O=CO
InChIKey: UVAVGXBRXKPRIC-JJFNIBKESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1
InChIKey: NBQUAKXLTFLOAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 1.6, HBA 6, HBD 2, PSA 79.67, QED 0.64
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Oc2ccccc2)cc1
InChIKey: VATJQVNUAJMGHW-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 431.51, ALogP 1.97, HBA 5, HBD 1, PSA 110.01, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UWADGNMQMAAGHY-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 452.95, ALogP 3.49, HBA 7, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C
InChIKey: MPDGHEJMBKOTSU-YWHNDSPTSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br
InChIKey: PLZVJNQAZLIJEI-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.36, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): COc1cccc(C#Cc2c(C=O)n(C)c3ccccc23)c1
InChIKey: ZUWIEZZAXOYGJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.33, ALogP 3.4, HBA 3, HBD 0, PSA 31.23, QED 0.53
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC
InChIKey: OKDFXMPFSYSGRE-QNGOZBTKSA-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 458.54, ALogP 5.33, HBA 5, HBD 2, PSA 76.66, QED 0.37
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)n1cccn1
InChIKey: DRWQSJPTDFPFIY-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 277.13, ALogP 2.43, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(COc1ccc(F)cc1Br)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: MUZJCEFKUWICQQ-MDWZMJQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.36, ALogP 3.11, HBA 4, HBD 0, PSA 66.92, QED 0.63