lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3cccs3)ncn2)cc1
InChIKey: NBGJZJBYWHWVCP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.44, ALogP 3.52, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: SGLJVSHKNLUEOW-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 306.43, ALogP 3.68, HBA 3, HBD 2, PSA 50.69, QED 0.5
Compound (SMILES): C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@H]1[C@@H]2C
InChIKey: QOLRLLFJMZLYQJ-OPKNIHNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.63, ALogP 4.97, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: SCFXCQRVEFORJI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.42, ALogP 3.65, HBA 5, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): Brc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccco3)c3ccccc3c2=O)cc1
InChIKey: HTUMMCIQOMJFLO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.44, ALogP 2.03, HBA 7, HBD 2, PSA 115.46, QED 0.46
Compound (SMILES): Cc1ccsc1CN1CCc2nc(Nc3ccccc3)ncc2C1
InChIKey: BPBPFBUNKOYWPR-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 336.46, ALogP 4.15, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCCCC2C)cc1
InChIKey: KECRXLZQHIYBOU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 414.57, ALogP 3.07, HBA 7, HBD 0, PSA 84.41, QED 0.76
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccc2c[nH]nc2c1
InChIKey: ULUKGECVKOUCSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 3.9, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: KLYBZSFNZCMXPR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 2.58, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIKey: RJQFOMCVJOLWOV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.39, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: LDCRKTYWCSXTSB-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 448.91, ALogP 3.65, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1
InChIKey: CPOMHYIJGJUENL-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 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCC2)cc1
InChIKey: GJULGUKKHJZTIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.49, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIKey: ZBTNOACUEZNVOJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.36, ALogP 2.49, HBA 6, HBD 0, PSA 89.98, QED 0.35
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1
InChIKey: OHVONGOURPGUIO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.92, ALogP 3, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIKey: YWILDHKVGNZISD-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 361.79, ALogP 1.81, HBA 8, HBD 0, PSA 91.9, QED 0.64
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CCS(=O)(=O)C1
InChIKey: INFCTUKHHHJKBS-DUXPYHPUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 367.38, ALogP 0.27, HBA 7, HBD 1, PSA 108, QED 0.59
Compound (SMILES): CCC[n+]1c(C)sc2c(OC)ccc(OC)c21.[I-]
InChIKey: TYDWYQWCNOZMJE-UHFFFAOYSA-M
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 252.36, ALogP 2.92, HBA 3, HBD 0, PSA 22.34, QED 0.78
Compound (SMILES): C#CCSc1nc(-c2ccco2)n[nH]1
InChIKey: LCQJKDPYEQJPIH-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.71, QED 0.61
Compound (SMILES): Cc1ccccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: JXZIYADYYNOTOS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.49, ALogP 3.46, HBA 4, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cccc(F)c1
InChIKey: IXEBQUWRMSEVOA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.31, ALogP 2.82, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=c1c2ccccc2nc(CSc2nc(O)c3ccccc3n2)n1-c1ccccc1
InChIKey: RDVYEMWVVVBOMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.47, ALogP 4.33, HBA 7, HBD 1, PSA 80.9, QED 0.35
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: OXNUHFLWXAWQNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 3.84, HBA 5, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1
InChIKey: UXLZBDSSLOPHET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.44, ALogP 4.19, HBA 6, HBD 0, PSA 71.99, QED 0.46
Compound (SMILES): CCCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1
InChIKey: SGPGRWNTLHXOLD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.49, ALogP 2.65, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CC(=O)SC1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIKey: VKKGGGCJBJIMEI-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 305.4, ALogP 2.9, HBA 4, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-ZJHJYSERSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: TYAOFPBYWIFJNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.52, ALogP 3.23, HBA 8, HBD 1, PSA 85.57, QED 0.55
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: CHDRZVZLFWSUCM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.88, ALogP 5.09, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): Cc1cn2c(=O)cc(COc3ccccc3NC(=O)c3ccco3)nc2s1
InChIKey: UVJIWTGCNRFDPA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.41, ALogP 3.49, HBA 7, HBD 1, PSA 85.84, QED 0.57
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1
InChIKey: LVHBCOYAXHVCRP-LFXCGDNUSA-N
Target: Likely tRNA 2'-phosphotransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5A7N4
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors of tRNA 2&apos;-phosphotransferase (TPT1). (Class of assay: confirmatory) [Related pubchem assays: 1963 (Summary AID.), 1962 (Primary screen (TPT1 inhibitors).), 2153 (Counterscreen (RNase inhibitors).), 2149 (Confirmation screen (TPT1 inhibitors).)]
Measurement: IC50 = 13977 nM (pChEMBL 4.860000133514404)
Descriptors: MW 357.42, ALogP 2.78, HBA 6, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: YFUWAWWRUUKVGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.56, ALogP 5.54, HBA 7, HBD 1, PSA 102.53, QED 0.28
Compound (SMILES): CC(C)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
InChIKey: SZPIPPMFXMBRHQ-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 325.34, ALogP 4.4, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Brc1cc2[nH]cnc2c2ccccc12
InChIKey: NOQABCGGRDYROW-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 247.1, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)cc1C
InChIKey: OZDDDLNVCYJDSU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.37, ALogP 2.78, HBA 7, HBD 2, PSA 97.87, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: CJIAWTKLSNTXKY-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 472.35, ALogP 3.62, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1
InChIKey: DPPVPKQLZIJFAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.46, ALogP 4.6, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: QFVDRXOYYUEFBE-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 322.37, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OCC(N)=O
InChIKey: YLVGLEJXVAWWSD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.92, ALogP 2.02, HBA 5, HBD 1, PSA 92.94, QED 0.77
Compound (SMILES): CCOc1cc(-c2ccccc2)nc(N)n1
InChIKey: YPEHVZHWDUELGC-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 215.26, ALogP 2.12, HBA 4, HBD 1, PSA 61.03, QED 0.85
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc(OC)c1O
InChIKey: SPAHJMQYMCWDQT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.52, ALogP 2.79, HBA 6, HBD 2, PSA 65.4, QED 0.71
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: FWAKBTOSPQMBMW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 5.63, HBA 5, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): C=CCN(C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(CC)CC)c1ccccc1
InChIKey: DMCSIGZFIGEEOE-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 506.7, ALogP 5.26, HBA 7, HBD 0, PSA 58.44, QED 0.16
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: QXOWFMYRZSTHIB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1CSc1nc[nH]n1
InChIKey: KGSNCWBNHYYEEA-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.73, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: CCSWDIGVNQVIAF-STQMWFEESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.45, ALogP 2.36, HBA 5, HBD 3, PSA 113.18, QED 0.66
Compound (SMILES): COC(=O)c1ccc(NC(S)=NCCc2ccccc2)cc1
InChIKey: UFNDIDOQBVAAOI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.41, ALogP 3.41, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1
InChIKey: BPKBIZIKUJPWKX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 3.58, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): Oc1nc(CSc2ncc(C(F)(F)F)cc2Cl)nc2ccccc12
InChIKey: RWBLJAAIOZWPLG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.77, ALogP 4.69, HBA 5, HBD 1, PSA 58.9, QED 0.68
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@H]3CC(C)=CC(=O)[C@H]32)C1
InChIKey: XQNWOIOMJJWHCN-MELUEOGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.57, ALogP 4.9, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): Cc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: KVJAVZWBOZIPEX-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 294.31, ALogP 2.43, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1
InChIKey: GYWDOVOZYWBYQE-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 372.83, ALogP 3.35, HBA 4, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): CC(O)CNCc1ccc(-c2ccccc2)cc1.Cl
InChIKey: VIXXIFOGGBKQTP-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 241.33, ALogP 2.82, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1
InChIKey: WPBDQJARBIKWJA-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 486.64, ALogP 2.94, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CC(C)c1ccccc1[S+]([O-])c1ccccc1C(C)(C)O
InChIKey: BNAGKGMIYANWAW-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.44, ALogP 4.2, HBA 2, HBD 1, PSA 43.29, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1
InChIKey: NNZZNPOTZHAVPJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.49, ALogP 4.79, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1cc(Cl)ccc1Cl
InChIKey: KTZRKQLDCOKQSJ-XFXZXTDPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.2, ALogP 4.6, HBA 4, HBD 1, PSA 59.31, QED 0.65
Compound (SMILES): O=C(CCSCCc1ccccn1)Nc1nccs1
InChIKey: NJEHTVBIWMOPAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.42, ALogP 2.84, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1
InChIKey: BCEGJYQKOASYMN-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 377.85, ALogP 2.36, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N)cc3)cc2)cc1
InChIKey: RPOHXHHHVSGUMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 3.36, HBA 4, HBD 4, PSA 110.24, QED 0.54
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIKey: XZPJCPAGHHRZNA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.79, ALogP 4.02, HBA 4, HBD 4, PSA 96.25, QED 0.23
Compound (SMILES): CC(c1ccccc1)n1cc(C(=O)NCC2COc3ccccc3O2)nn1
InChIKey: IHWBXVFYMUQQNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 2.46, HBA 6, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)N1CCc2ccccc21
InChIKey: NWPOPFMCLDSXNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 4.49, HBA 4, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCc2cccs2)n1
InChIKey: MAGRYKCIBXUZJH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1cc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc(OC)c1OC
InChIKey: PEMKGCRKBZTUIW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.45, ALogP 4.45, HBA 5, HBD 0, PSA 53.99, QED 0.59
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N1
InChIKey: NRVIVRCXGQOXFT-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 381.37, ALogP -1.16, HBA 8, HBD 3, PSA 146.27, QED 0.56
Compound (SMILES): c1ccc(CNc2c3ccccc3nc3ccccc23)cc1
InChIKey: BCTFNTVNBAELQN-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5210 nM (pChEMBL 5.2829999923706055)
Descriptors: MW 284.36, ALogP 5, HBA 2, HBD 1, PSA 24.92, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccnc2)CC1
InChIKey: IHUOTJBOWFHOIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.31, ALogP 1.5, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(N)=O
InChIKey: KSEPAOQMIFTJJQ-SDNWHVSQSA-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 354.36, ALogP 0.75, HBA 8, HBD 2, PSA 137.51, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1
InChIKey: ZTHCGDLNAGHYDK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.69, ALogP 3.27, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1.[Br-]
InChIKey: SEGYZQUVCZNDCB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.36, ALogP 3.18, HBA 3, HBD 1, PSA 76.12, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCC2CCCO2)c1C
InChIKey: LIJQHSZILWQQSS-XDHOZWIPSA-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 363.46, ALogP 3.6, HBA 4, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): CCCn1c(S)nc2ccc(C(F)(F)F)cc21
InChIKey: WQJPVWAGTNRUIJ-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.28, ALogP 3.75, HBA 3, HBD 1, PSA 17.82, QED 0.81
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: XXXOYUVSIGWHMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.4, ALogP 1.3, HBA 7, HBD 1, PSA 73.85, QED 0.87
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c(=O)c3ccccc23)CC1
InChIKey: HLTXIIHBCGXWDF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.53, ALogP 3.2, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(C2CC2)on1
InChIKey: VGYOISGUWZRGGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.26, ALogP 2.53, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1
InChIKey: PCAUXQNXCAPRIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.79, ALogP 3.2, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc2nc3cccc(OC)c3nc2c1
InChIKey: CXHKQNZBSNIFHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.26, ALogP 2.8, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccc(OC)c(OC)c2)cc1Cl
InChIKey: OULDJIDCKIRPOE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.8, ALogP 4.02, HBA 5, HBD 2, PSA 78.05, QED 0.81
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1
InChIKey: ZWOPTFYRXIIHSB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 4.54, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NCc3ccccn3)c3ccccc3C2=O)cc1C
InChIKey: RJJYJQZAWSESAG-PXLXIMEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 4.02, HBA 4, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): Cc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: OQUJAKPDNGJVMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.47, ALogP 3.49, HBA 5, HBD 0, PSA 58.85, QED 0.4
Compound (SMILES): CC(=O)c1ccc2c3c(ccc(O)c13)CC2
InChIKey: WKQXQXDJRLCOTQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cnnc1N
InChIKey: BDBXBPBTMYPAIP-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 53523 nM (pChEMBL 4.269999980926514)
Descriptors: MW 275.11, ALogP 2.36, HBA 4, HBD 1, PSA 75.59, QED 0.87
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIKey: NOGYZJNQIMELLM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.84, ALogP 2.46, HBA 7, HBD 1, PSA 100.16, QED 0.73
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: KKNWITJNLWIOQD-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 387.5, ALogP 3.98, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ORQLUQDNOVETCR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 519.02, ALogP 3.5, HBA 7, HBD 0, PSA 96.19, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)C)c3c2)c1
InChIKey: CWAHEBLFACFUBY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2
InChIKey: TZCBPVYEETWLEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 4.46, HBA 4, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1ccc(O)cc1
InChIKey: RYTNSJKGXXJLDT-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 248.24, ALogP 0.34, HBA 4, HBD 3, PSA 94.03, QED 0.62