lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
InChIKey: SDZVZBIHCBIGPK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.42, ALogP 3.31, HBA 5, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1cccnc1.O=C(O)C(=O)O
InChIKey: GYOIRLYWPIRHDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.49, ALogP 1.14, HBA 6, HBD 2, PSA 100.63, QED 0.72
Compound (SMILES): CC(=O)N1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4F)c(N)c3c(C(F)(F)F)c2C1
InChIKey: RSNNWVYQNUTTCL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 486.88, ALogP 4.85, HBA 5, HBD 2, PSA 88.32, QED 0.51
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIKey: KXJADVLOOHFQQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.31, ALogP 3.17, HBA 7, HBD 2, PSA 107.4, QED 0.33
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2N=CC=C[C@@H]32)cc1
InChIKey: LNYWTMYBPVNJNB-MYGLTJDJSA-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 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccn3)c2)CC1
InChIKey: KBTNNPFOJORJSO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.45, ALogP 2.75, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: GLMXMCCGBQKNOF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.81, ALogP 4.84, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: DIMYACCFVLIZQP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 3.04, HBA 7, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nncs3)n2C)c1
InChIKey: NFLPBTOGPKEOPW-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 403.49, ALogP 1.64, HBA 9, HBD 2, PSA 114.69, QED 0.58
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)o1
InChIKey: XXRMWUOUQUEENZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.41, ALogP 3.62, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1OC
InChIKey: MECATYCUNYVSMD-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.49, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3ccc(C(=O)O)cc3)ccc12
InChIKey: RYAFDNHYHGHKLI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.39, ALogP 4.54, HBA 5, HBD 1, PSA 85.97, QED 0.4
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2n1
InChIKey: BBDFSDPMFNFYKL-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 392.48, ALogP 3.83, HBA 5, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: RUAVJTVVXHZXPF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 536.12, ALogP 4.45, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): COc1ccc(Cc2c(N)nc(N)nc2N)cc1
InChIKey: URPSMUQVJJOSII-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 245.29, ALogP 0.82, HBA 6, HBD 3, PSA 113.07, QED 0.74
Compound (SMILES): Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1
InChIKey: LGVMUYONAUFDHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.99, ALogP 2.98, HBA 7, HBD 0, PSA 94.91, QED 0.4
Compound (SMILES): O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: ZUVSBFZTIJIOCR-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 419.46, ALogP 1.84, HBA 6, HBD 2, PSA 129.85, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1
InChIKey: QQEPCMMKOBKLQP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 2.47, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(C(=O)OC)cc2)c(=O)[nH]c1=O
InChIKey: ZGRQAQNIECKFBY-JXMROGBWSA-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 430.46, ALogP 1.01, HBA 8, HBD 2, PSA 136.72, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=C(Br)C(=O)[C@@H]2O[C@]12C
InChIKey: SKMOFBACQDORIZ-IJEWVQPXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.36
Compound (SMILES): Cc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1
InChIKey: WHYTXTOVMXXBCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.33, ALogP 2.76, HBA 5, HBD 0, PSA 53.35, QED 0.87
Compound (SMILES): O=C1CCCC=C1[C@H](O)CCCCBr
InChIKey: NZUNAWUADGYXNW-LLVKDONJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 261.16, ALogP 2.59, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): NC(=Nc1ccccc1)Nc1nc(O)c2c(n1)CCC2
InChIKey: NLEMRLQWSCSUHS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.31, ALogP 1.73, HBA 4, HBD 3, PSA 96.42, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIKey: XHCDDUJYKHCZTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.57, ALogP 4.1, HBA 7, HBD 4, PSA 124.44, QED 0.29
Compound (SMILES): CCOc1ccc2oc(C(=O)NNC(=O)c3ccccc3O)c(C)c2c1
InChIKey: NDCJTNOPIXBSTP-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 354.36, ALogP 2.92, HBA 5, HBD 3, PSA 100.8, QED 0.63
Compound (SMILES): Cc1ccc(OCC(=O)NCc2cccs2)cc1
InChIKey: KMXRKRJXICHWML-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 261.35, ALogP 2.75, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(CC(=O)NC3CCCCC3)c2n1
InChIKey: VDWPNHHGTAUCKU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.93, ALogP 4.04, HBA 5, HBD 1, PSA 81.06, QED 0.61
Compound (SMILES): Cc1c(OC(C)C(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: DPUFBWLTASBOLH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 3.07, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Clc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1
InChIKey: HTQOSQXUZHHCHY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.82, ALogP 3.17, HBA 7, HBD 1, PSA 73.45, QED 0.54
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: XUEJLMHUAJFCOG-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 552.89, ALogP 2.59, HBA 7, HBD 3, PSA 131.52, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(=O)cc(C)c3c(C)nn(C)c32)c1OC
InChIKey: GSAXMBGHSGBRJV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 1.69, HBA 7, HBD 1, PSA 87.38, QED 0.7
Compound (SMILES): CCCNS(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: MFAARGHJJDNVHJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 263.75, ALogP 2.04, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-n2cncn2)nc1
InChIKey: IXRCQJJTSCHAFO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.27, ALogP 2.05, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: ZQKVPFKBNNAXCE-WFIJOQBCSA-L
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1
InChIKey: AHTAJCMQJMNEES-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 460.63, ALogP 3.97, HBA 9, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: PTNFULRWIAXSHX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.53, ALogP 2.9, HBA 7, HBD 2, PSA 99.79, QED 0.51
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)n1.Cl
InChIKey: PJWGAQMXQWOVGS-YDSZRPTOSA-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 951.15, ALogP -0.67, HBA 20, HBD 5, PSA 314.63, QED 0.02
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: QBAMSWGNEGKELL-LBWPDWBLSA-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 963.21, ALogP -0.57, HBA 19, HBD 5, PSA 315.71, QED 0.03
Compound (SMILES): CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC
InChIKey: FPUKMOOZLRJXRT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.41, ALogP 2.85, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: YQSLEUWHWUBKLA-JCOPYZAKSA-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 865.02, ALogP -3.18, HBA 19, HBD 5, PSA 315.71, QED 0.02
Compound (SMILES): Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3cc(F)c(F)cc32)c1C#N
InChIKey: GDVFGQKYQXOWOF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 80.05, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIKey: PHGKBFNFBTWFDA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 2.24, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1F
InChIKey: UKTZPUANWLOTRE-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 328.34, ALogP 1.96, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(COc2ccc(Cl)cc2)o1
InChIKey: PBVOICCAVGEPKP-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 342.78, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: PPYPAHBZIUWAHA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.28, ALogP 1.57, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): FC(F)(F)c1cnc(/C=C/Nc2ccccc2Cl)c(Cl)c1
InChIKey: FLLYKGWESXKWTJ-AATRIKPKSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.14, ALogP 5.49, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(N)s3)sc2c1
InChIKey: FNSOAGXPCPYPNT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.45, ALogP 2.47, HBA 9, HBD 2, PSA 103.02, QED 0.68
Compound (SMILES): CC(C)Nc1nc(-c2ccccc2)nc(-n2ccnc2)n1
InChIKey: UQEXOFCAYJFPPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.34, ALogP 2.54, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1ccc(-n2c3c(c(O)c(-c4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: OCMXXPWWONWPRN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.45, ALogP 4.67, HBA 4, HBD 1, PSA 59.3, QED 0.71
Compound (SMILES): CCN1CCCC1CNCc1cccc(OC)c1OCc1ccccc1.Cl
InChIKey: JQHQEPCJVVJXSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.49, ALogP 3.85, HBA 4, HBD 1, PSA 33.73, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)no1
InChIKey: CFPSCCKTTHTZES-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 345.38, ALogP 1.67, HBA 8, HBD 1, PSA 102.91, QED 0.77
Compound (SMILES): O=C(c1cccc(F)c1F)N1CCCc2ccccc21
InChIKey: KXEJVYJYCRHFJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.28, ALogP 3.56, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12
InChIKey: JGIYPOIEJZBYNH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.41, ALogP 3.26, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIKey: ALSVOBQADKAEKI-IBGZPJMESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.41, ALogP 2.22, HBA 7, HBD 1, PSA 111.24, QED 0.56
Compound (SMILES): Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: TVLBYOMAXPTPPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 1.08, HBA 6, HBD 0, PSA 92.58, QED 0.64
Compound (SMILES): N#C/C(=C\c1cn(CCOc2ccccc2)c2ccccc12)C(=O)NCc1cccs1
InChIKey: OMKFSUPSMYCYHG-XDJHFCHBSA-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 427.53, ALogP 5.01, HBA 5, HBD 1, PSA 67.05, QED 0.32
Compound (SMILES): O=C(NCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: BQPHPMYXPYHFJY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.44, ALogP 2.56, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NNc2cc(C)nc(NNC(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: PSWDYRRVPDLOFP-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 422.45, ALogP 2.32, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)sc(C)c1C
InChIKey: ZZWLUEXBRKYAMG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.89, ALogP 3.49, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: SIHSHLRIKDQHIS-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 356.33, ALogP 2.69, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccccc2)no1
InChIKey: PIIYZQZFHGWTAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.31, ALogP 3.14, HBA 4, HBD 0, PSA 63.41, QED 0.7
Compound (SMILES): COCC1CCCCN1C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1
InChIKey: WNWOPAVPKVAQIG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.52, ALogP 3.11, HBA 4, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): CCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1
InChIKey: ZGGFRWDQZQLDKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.4, ALogP 4.57, HBA 5, HBD 1, PSA 59, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(C(C)C(=O)N1CCc3ccccc31)CC2
InChIKey: ZSJDWVCIWPOXML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccccc1Cl
InChIKey: HPKQCNOZONMOPM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Clc1ccc2nc(CSc3ccccc3)cn2c1
InChIKey: CRDFONUBVPHKSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.78, ALogP 4.28, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl
InChIKey: IZWSDOWFXDLDSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.75, ALogP 1.37, HBA 5, HBD 2, PSA 90.65, QED 0.63
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1
InChIKey: QDHLIXZMTXHRFF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 4.75, HBA 6, HBD 0, PSA 67.64, QED 0.46
Compound (SMILES): Cn1c2ccccc2c2ncn(Cc3ccc(F)cc3)c(=O)c21
InChIKey: UJXJWMPWPSQLAU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.33, ALogP 3.08, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: SKJFQDYGDDOQEC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 437.49, ALogP 5.09, HBA 6, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1
InChIKey: VFCQPKICFCUHPT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 394.43, ALogP 3.53, HBA 6, HBD 0, PSA 81.87, QED 0.63
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: LFTLWROQIOSFLO-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 262.22, ALogP 2.26, HBA 4, HBD 2, PSA 96.97, QED 0.86
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1c(F)cccc1F
InChIKey: JANSVTCSUXVKKY-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 394.44, ALogP 3.78, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: KETRLVRPSILBRZ-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 459.57, ALogP 2.88, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCC(C)C)c(OC)c1
InChIKey: ANQJZAYIBOMBKB-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.3, ALogP 2.09, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: GQORGFQQLWXJCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.96, ALogP 3.02, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: KRECIDINTYZSHC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 3.61, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(CNCCOc2ccc(OC)cc2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: KJWFLANXTPIJBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.49, ALogP 2.26, HBA 8, HBD 3, PSA 116.38, QED 0.36
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: RTRQFNIJVIMWIH-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 452.53, ALogP 3.1, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)C(Cl)=C(Cl)Cl)cn1
InChIKey: ARRYTWLDUDIQJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.53, ALogP 2.91, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: RSMUEVVDWZBOAM-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 337.23, ALogP 5.43, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC(=O)Nc2ccccc2OC)cc(C(=O)OC)c1
InChIKey: OUGGWDUMQALPIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 2.91, HBA 6, HBD 2, PSA 102.96, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1
InChIKey: PWBOYEHUXQGFOC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.47, ALogP 2.77, HBA 9, HBD 1, PSA 112.99, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1
InChIKey: WRSJLPHPWXRUQB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.48, ALogP 1.77, HBA 6, HBD 2, PSA 121.46, QED 0.67
Compound (SMILES): CC(NC(=O)CCNC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1
InChIKey: JKTCJOQNBKAKBL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.88, ALogP 3.52, HBA 4, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)cnn2c2c1CCC2
InChIKey: XEMIYHFCHKQMEP-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 267.31, ALogP 3.33, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(=O)NNC3=NCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIKey: CZZLEPWAAKSFKT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.51, ALogP 3.83, HBA 7, HBD 2, PSA 93.43, QED 0.47
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIKey: FHYMPUSODPGZIM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.31, ALogP 3.58, HBA 3, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Cl)cc3)cn3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: QEPUEYAFKJNCPP-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.89, ALogP 5.18, HBA 2, HBD 0, PSA 18.04, QED 0.44