lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3cc2c1
InChIKey: JMJJVRWXOLWQEO-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 283.24, ALogP 3.51, HBA 5, HBD 0, PSA 99.17, QED 0.41
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)c1
InChIKey: INVDZMLQVYHNCX-PKNBQFBNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.37, ALogP 4.37, HBA 6, HBD 0, PSA 91.17, QED 0.39
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C)c3n2)cc1
InChIKey: BSAQLEXUXDOBFX-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 378.36, ALogP 3.33, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc3c(cc12)OCCO3
InChIKey: STRLWEBIMKGIRV-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 218.21, ALogP 1.87, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)SC1Cc1cccc(Cl)c1Cl
InChIKey: LPFXTJFIRLVDEP-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 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)n1
InChIKey: VUXWMBFTEBNBAS-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 493.99, ALogP 4.47, HBA 8, HBD 1, PSA 115.32, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(-c3ccccc3OC)nn1)CC2
InChIKey: IALYRNAZULNMEL-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 377.44, ALogP 3.73, HBA 6, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1[C@@H]1C[C@H]1c1ccccc1
InChIKey: BALZDSMVKZGXHP-LSDHHAIUSA-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 307.42, ALogP 4.14, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1
InChIKey: RCKTXSRXXJFEJW-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 479.49, ALogP 3.97, HBA 7, HBD 2, PSA 109.06, QED 0.46
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: VFJJDPPORUAUKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.43, ALogP 2.67, HBA 4, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1
InChIKey: PSPVKQXDXRMMBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.47, QED 0.47
Compound (SMILES): CC1=Nc2nnnn2C(c2cccnc2)/C1=C(\O)OCc1ccccc1
InChIKey: GGJXJFPROZQMRY-BMRADRMJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.37, ALogP 2.75, HBA 8, HBD 1, PSA 98.31, QED 0.73
Compound (SMILES): CCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1
InChIKey: UHFKWERXUANWPG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.17, ALogP 3.36, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C
InChIKey: IAJGBQVMVUOWET-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.46, ALogP 3.88, HBA 8, HBD 2, PSA 136.93, QED 0.36
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)NS(=O)(=O)c2ccccc2)s1
InChIKey: SGTCBQAFBURWBH-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 340.43, ALogP 2.35, HBA 6, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccn1
InChIKey: OCTMCARSHRCCNV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.76, ALogP 3.77, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: NXTHRGWVVHSRTM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 297.35, ALogP 3.74, HBA 4, HBD 0, PSA 44.37, QED 0.72
Compound (SMILES): CC(C)C(N=C(S)Nc1ccccc1)C(=O)O
InChIKey: SHPIPEIGMKCMEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.34, ALogP 2.49, HBA 2, HBD 3, PSA 61.69, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: RBARIEGZHRPAKA-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 373.41, ALogP 3.8, HBA 4, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: PRFIVCWVSORYRV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 using methanol by SPR assay
Measurement: Kd = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 242.32, ALogP 2.89, HBA 1, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC
InChIKey: LXMLQBSGKGASAH-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 387.48, ALogP 2.09, HBA 7, HBD 0, PSA 98.99, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1
InChIKey: NEUBBJUUDXCEOX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 494.57, ALogP 3.34, HBA 6, HBD 1, PSA 112.86, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1
InChIKey: IZVKPGSMOAIUJO-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.44, ALogP 4.96, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl
InChIKey: RSNZPYJRZFRPCZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.75, ALogP 2.26, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CN1CC=C(/C=C/c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: JVYUKQYVMORIRP-USRGLUTNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.39, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Brc1ccccc1-c1nnc(-c2cccnc2)o1
InChIKey: CCPYCXAUSQZJHG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1OC
InChIKey: VFDDAIZJNOTMLC-UVQLTDSSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.49, ALogP 4.67, HBA 5, HBD 1, PSA 68.23, QED 0.56
Compound (SMILES): COc1ccc2nc(O)c(CN(C(C)=O)C3CCCCC3)cc2c1
InChIKey: KMZYNQUZYVNVDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.41, ALogP 3.63, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC
InChIKey: GASKQNWQRLWRHG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.48, ALogP 4.93, HBA 6, HBD 1, PSA 69.68, QED 0.65
Compound (SMILES): NC(=NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIKey: OMZIFCQZLJKMAQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 378.18, ALogP 2.76, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1
InChIKey: VFJHMYJEVSOKEC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.75, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)no1
InChIKey: RGYRBTBTYZZCFE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.43, ALogP 3.78, HBA 6, HBD 1, PSA 88.58, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)N1CCCCC1c1cccnc1
InChIKey: YUCKYAMVMGWKSX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: BXVDDYIKMKOPMK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.49, ALogP 3.25, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): CCOCN(C(=O)Cn1c(C(C)O)nc2ccccc21)c1c(C)cccc1CC
InChIKey: IXQPETVGZUKPSF-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.5, ALogP 3.99, HBA 5, HBD 1, PSA 67.59, QED 0.59
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12.Cl
InChIKey: INOZDTSZFGNYFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.79, ALogP 3.34, HBA 6, HBD 2, PSA 75.86, QED 0.69
Compound (SMILES): c1csc(CN2CC[C@@]3(CCCNC3)C2)n1
InChIKey: XNDYRXNLBVXNJN-GFCCVEGCSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.37, ALogP 1.72, HBA 4, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: ISUVICAVZBQLBB-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 299.77, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1
InChIKey: NURLKZGSTCGWDF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.45, ALogP 4.15, HBA 6, HBD 1, PSA 98.08, QED 0.44
Compound (SMILES): Cc1c(Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2ccccc2)n1C
InChIKey: XOAAITMNVBAPLE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.9, ALogP 5, HBA 6, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1
InChIKey: YTIWJFRHBWWQQA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.41, ALogP 4.27, HBA 6, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1
InChIKey: PQPOMSHKEIPDBC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.43, ALogP 2.9, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): c1ccc(Cn2c(SCc3cn4cccnc4n3)nnc2-c2ccco2)cc1
InChIKey: HOSFWXIHCJNZNM-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 388.46, ALogP 3.92, HBA 8, HBD 0, PSA 74.04, QED 0.41
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: WZUFMGGOUFDDNP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 4.16, HBA 5, HBD 1, PSA 89.88, QED 0.7
Compound (SMILES): CC(=O)Oc1c2c(c3c(c1CC=C(C)C)O[C@@]14C(=CC5CC1C(C)(C)OC4(C/C=C(\C)C(=O)O)C5=O)C3=O)OC(C)(CCC=C(C)C)C=C2
InChIKey: RIFZOYVQOFHOCS-WIKVJIRTSA-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 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CCOC(=O)C(CC)Sc1[nH]cnc2ncnc1-2
InChIKey: HNCRQQNMLJEWID-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.33, ALogP 1.74, HBA 6, HBD 1, PSA 80.76, QED 0.5
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2F)nnc1C1CC1
InChIKey: JVFCAJIAQWZFLI-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 291.35, ALogP 2.81, HBA 5, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: CLIKVKNRVFGNSJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1ccc(C2(NC(C)=O)CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: DPOUTLZAMRELBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.46, ALogP 3.02, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1
InChIKey: ZRGNCKMZPPIADI-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 364.45, ALogP 1.74, HBA 7, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): CCC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: BTYXSRHXMLWYOT-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 353.49, ALogP 5.3, HBA 3, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: BMGATFSLNOYZBW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.79, ALogP 2.06, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c2nonc12
InChIKey: PVMUCEMCWMKDMP-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.3, ALogP 2.1, HBA 7, HBD 0, PSA 116.2, QED 0.53
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
InChIKey: KUSGVVPSWLLOSB-OONPTPTISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 824.97, ALogP 3.38, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): O=C(NNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2
InChIKey: SUKGEVJJSOZRHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.25, ALogP 1.77, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1
InChIKey: REAUTIJTYXXHDH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.44, ALogP 3.46, HBA 3, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): CCC(C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: SUJOJAVRSNWKMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.93, ALogP 4.17, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIKey: XPFGAVYFXXTYPA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.34, ALogP 1.46, HBA 7, HBD 1, PSA 90.93, QED 0.63
Compound (SMILES): Cc1ccc2nc(Nc3ccc4[nH]c(O)nc4c3)c(-n3nc(C)cc3C)nc2c1
InChIKey: PXYWXGIMQSDKDV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.43, ALogP 4.07, HBA 7, HBD 3, PSA 104.54, QED 0.43
Compound (SMILES): Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: MCTGWKMXZLTWAT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.24, ALogP 4.13, HBA 5, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CCC1C1CCCC1
InChIKey: HHAGVJCSKKNXTJ-SDNWHVSQSA-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 258.34, ALogP 4.38, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: BRCJAMLWPTZSER-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N)c2ccccc2n1.Cl
InChIKey: BTGTVBXGRKSMSX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.62, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): CCCCCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: PRNWBLHXIZNAER-RQZCQDPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.4, ALogP 3.85, HBA 4, HBD 0, PSA 53.33, QED 0.3
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: MWQOUSHKYPZGHQ-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(c3ccc(F)cc3)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1
InChIKey: HXRXLNLWLDBYGV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 505.58, ALogP 4.82, HBA 9, HBD 1, PSA 79.27, QED 0.35
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: ZORVKOINJWFODK-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 26110 nM (pChEMBL 4.579999923706055)
Descriptors: MW 435.87, ALogP 5.25, HBA 5, HBD 0, PSA 85.04, QED 0.4
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O
InChIKey: VEBSCVIZMXGCBF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIKey: NKYSCFSNEBARFK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.59, ALogP 3.54, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): CCOc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2SCC3)cc1.[Br-]
InChIKey: SALWEXOPHFTJNN-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.89, ALogP 4.59, HBA 3, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1
InChIKey: NCMHKURODCFHNF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.53, ALogP 4.06, HBA 7, HBD 1, PSA 113.44, QED 0.47
Compound (SMILES): C[C@@H]1[C@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)[C@@H]2C(=O)O
InChIKey: BSAMRWOMXJWVCE-ACZDKQLMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): CCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21
InChIKey: UUCACCIPVDQBDV-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 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KHDMUSJFRINSDC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.38, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccc(F)cc1
InChIKey: RJZSFVIRPUSHIB-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 343.36, ALogP 2.93, HBA 5, HBD 1, PSA 65.26, QED 0.72
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: GYTTVZAIJDBNAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.34, ALogP 4.59, HBA 5, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCCC3)c1
InChIKey: UIJKOGUYDHJYTM-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 343.45, ALogP 3.35, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): N#Cc1c(-c2cc3c([nH]2)CCCC3)n[nH]c1N
InChIKey: MZMOBKSUANBELV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.27, ALogP 1.74, HBA 3, HBD 3, PSA 94.28, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XDCAKOZUCQKAIB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 84.47, QED 0.77
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YYLALWXEJOYRET-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.38, ALogP 2.87, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)C(=O)N1
InChIKey: DHYWKROGVBRSQF-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 316.24, ALogP 1.54, HBA 5, HBD 3, PSA 108.64, QED 0.58
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: CWZWLADUNKKPBX-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 404.47, ALogP 1.91, HBA 7, HBD 1, PSA 90.33, QED 0.63
Compound (SMILES): CCCCN(C)C(S)=Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: NBSROBPIGKGLNY-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 358.51, ALogP 3.77, HBA 4, HBD 1, PSA 50.49, QED 0.51
Compound (SMILES): COCCCN1C(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2C1=O
InChIKey: HHBVZZKJEUFGTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 2.58, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): Clc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIKey: BMKCCEUMCZXRNL-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 369.25, ALogP 5.64, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1
InChIKey: HOUXYJOXPAQDMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 3.35, HBA 5, HBD 1, PSA 62.53, QED 0.87
Compound (SMILES): O=C(c1cc(C2CC2)on1)N1CCN(c2ccccc2)CC1
InChIKey: YFWCMWPBMDJIHN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 297.36, ALogP 2.51, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): COc1ccc(C2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC
InChIKey: DGBHQVQZJNSRNC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.47, ALogP 2.3, HBA 9, HBD 4, PSA 160.13, QED 0.5
Compound (SMILES): c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1
InChIKey: GOTFOTVSQWHRPI-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 291.35, ALogP 3.69, HBA 4, HBD 0, PSA 42.16, QED 0.74
Compound (SMILES): COc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC
InChIKey: DPMRZNFQMHZCNZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 378.38, ALogP 1.14, HBA 6, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: ZMWXCFUGRBATKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.86, ALogP 4.23, HBA 5, HBD 2, PSA 80.68, QED 0.65