lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: IEAQEGSZTNJBFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.72, ALogP 3.91, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC
InChIKey: PNCOVYNSDMBSNO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.48, ALogP 1.78, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(OC)c2)c1C
InChIKey: PIPALFJORLHUMM-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.35, ALogP 4.23, HBA 5, HBD 1, PSA 76.04, QED 0.66
Compound (SMILES): OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21
InChIKey: UADOBENHDRZEKF-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 343.43, ALogP 4.24, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F
InChIKey: XQHUKZSWMUIJAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.74, ALogP 4.14, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)Nc1ccccc1
InChIKey: ANSFMXTWZJPNEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIKey: HFIPUNBOEBEEST-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 13901 nM (pChEMBL 4.860000133514404)
Descriptors: MW 405.53, ALogP 4.02, HBA 7, HBD 2, PSA 72.48, QED 0.62
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: WOHOPYMSIBACDV-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
InChIKey: ZZNAEKUGXVDZFY-MOSHPQCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 417.47, ALogP 2.76, HBA 8, HBD 0, PSA 90.21, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCc2ccco2)cc2c(O)nc3ccccc3c21
InChIKey: OQVSVPSMGQBUMJ-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 321.34, ALogP 2.96, HBA 5, HBD 2, PSA 80.29, QED 0.61
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12
InChIKey: NTLRBRADFHKEGP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 461.61, ALogP 3.45, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: NPTIRTKTUKFTHJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.47, ALogP 2.19, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): S=C(Nc1cccnc1)Nc1cccc2cnccc12
InChIKey: QCQWNVYGTJDGSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.36, ALogP 3.44, HBA 3, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC12CCCCN1CCCc1c2[nH]c2ccccc12.Cl
InChIKey: QWXMMACHGLHWNI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 254.38, ALogP 3.82, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): O=C(NN/C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc21)c1cccnc1
InChIKey: ISFBUHKLGKVGDR-ZHZULCJRSA-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 398.42, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: YCWAMAPBTSZOPK-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 373.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): CCC(Sc1nc(C)cc(O)n1)C(=O)Nc1nc2c(s1)CCCC2
InChIKey: JTDWUZNQNOVCKN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.5, ALogP 3.34, HBA 7, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)c1
InChIKey: NIPZTHWSGKAQER-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 407.29, ALogP 3.16, HBA 7, HBD 1, PSA 160.96, QED 0.39
Compound (SMILES): Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: NXRKXQLWXYVWIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.47, ALogP 3, HBA 5, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): O=C(OCCCN1CCOCC1)c1ccc(O)c(O)c1
InChIKey: MINGGGSIZDLNBS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 29325 nM (pChEMBL 4.53000020980835)
Descriptors: MW 281.31, ALogP 0.98, HBA 6, HBD 2, PSA 79.23, QED 0.48
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(COC)n1
InChIKey: RYJFKUBNZBDBSA-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 311.34, ALogP 3.34, HBA 6, HBD 0, PSA 70.27, QED 0.7
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12
InChIKey: FZCYZDLNSMLJEL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: JFLXOUGKKSBYLB-CSKARUKUSA-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 244.25, ALogP 2.73, HBA 4, HBD 0, PSA 57.3, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)c1cc2ccccc2oc1=O
InChIKey: YEFHDEYNYRPOBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.37, ALogP 3.21, HBA 8, HBD 0, PSA 99.09, QED 0.3
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)N(c3ccccc3OC)C2=O)cc1
InChIKey: FLLOKSLVUGLBJQ-QINSGFPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.43, ALogP 3.81, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QLPNSMOQPWPYDV-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 474.97, ALogP 3.71, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: ILUMQLYFKWBLHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.58, ALogP 4.03, HBA 9, HBD 1, PSA 98.42, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)NC(C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C
InChIKey: PPFNPWUFCNYZBI-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 466.49, ALogP 3.07, HBA 8, HBD 2, PSA 132.65, QED 0.44
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccn1
InChIKey: GSDWDJIXYNZUOJ-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 433.52, ALogP 3.2, HBA 9, HBD 0, PSA 82.15, QED 0.31
Compound (SMILES): COc1cccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c1
InChIKey: ASSYJPCLSRNQGT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.97, ALogP 4.43, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(C(C)C)on1
InChIKey: PEJPYZVQSZEMNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.3, ALogP 5.22, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: LZWIHINQWHMUFB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIKey: KJHGRSFROPLPID-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 307.22, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C2CCCN21
InChIKey: GMTQUPLCNPNNBD-MSRNWOCLSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  7710 nM (pChEMBL 5.11299991607666)
Descriptors: MW 378.4, ALogP 2.66, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: FDOCNEHIXHHBSD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.39, ALogP 2.86, HBA 7, HBD 1, PSA 67.58, QED 0.62
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: DBGGLZDZRKKRJE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 488.55, ALogP 4.69, HBA 8, HBD 2, PSA 108.97, QED 0.26
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: RRABPWFMLNFGOQ-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 452.54, ALogP 4.36, HBA 7, HBD 1, PSA 103.18, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIKey: PHEHYVPQUHDIAN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.39, ALogP 4.65, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: MYVFIJHTEDZQMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIKey: ZNXVUAPDEBYIQD-ATVHPVEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.46, ALogP 3.96, HBA 5, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): CCn1c(N=NO)nc2ccccc21
InChIKey: WWQJPGNROBKOJD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 190.21, ALogP 2.53, HBA 4, HBD 1, PSA 62.77, QED 0.58
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)c1
InChIKey: SQDCWOLXFMNZAJ-ZFBSGXTPSA-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 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1
InChIKey: GAJGRWLEDSRNII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1
InChIKey: QOPHDNPCVKIJEJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.58, ALogP 4.8, HBA 7, HBD 1, PSA 62.53, QED 0.3
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: XEFAQVBOAQFYDS-ZRDIBKRKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.47, ALogP 4.69, HBA 6, HBD 0, PSA 53.35, QED 0.34
Compound (SMILES): CCC1=C/C(=C/N(C)c2ccccc2)C(=O)S1
InChIKey: SXHJFACKRQUEPO-KHPPLWFESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.35, ALogP 3.57, HBA 3, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccc(O)cc2o1
InChIKey: DHBBYJWBUBIBNF-MDWZMJQESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.49, ALogP 2.62, HBA 6, HBD 1, PSA 91.06, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S
InChIKey: OLZVBHXSBXOAJU-FRKPEAEDSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.36, ALogP 4.86, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1
InChIKey: UQSZSLVWTCJITR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.05, ALogP 4.64, HBA 6, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): O=C(CC1=NCCNC(c2ccccc2)C1)c1ccccc1O
InChIKey: KEQSOUMJJLVRRL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CCOC(=O)Cc1nnc2c(Nc3ccc(Cl)cc3)nc3nonc3n12
InChIKey: JVKAQQFRBZAPCG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.76, ALogP 2.16, HBA 10, HBD 1, PSA 120.33, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIKey: UJGCQLWZGHOVSH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.4, ALogP 4.76, HBA 5, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1
InChIKey: NITKLGPCYGJQBY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.39, ALogP 2.85, HBA 6, HBD 1, PSA 89.27, QED 0.79
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIKey: GZMLOYHLICCMMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.41, ALogP 1.97, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZLUKHFXKJHEXKR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.3, ALogP 5.83, HBA 5, HBD 1, PSA 68.29, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1C
InChIKey: UHHKFMQDERZJFL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.55, ALogP 5.49, HBA 6, HBD 1, PSA 72.95, QED 0.41
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: MUZJDOVXKXYPBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.37, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccccc1
InChIKey: NXCNAOLXHVWXNB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.45, ALogP 5.25, HBA 6, HBD 1, PSA 94.84, QED 0.21
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1
InChIKey: DTWSDCGPOXILFP-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 309.37, ALogP 4.38, HBA 4, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): Cc1[nH]nc2c1-c1nc3ccccc3nc1C(C)(C)C2
InChIKey: KIKPJKHJVSIAPJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.16, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1
InChIKey: IXCINVHJYGJTMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.44, ALogP 4.52, HBA 5, HBD 1, PSA 75.8, QED 0.7
Compound (SMILES): O=C(c1cccs1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: LAOMZLZBSKUJDY-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 355.51, ALogP 3.17, HBA 4, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OBLFEICGDWLKQF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 270.76, ALogP 2.02, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Br.Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: VMAYVHOFWBMQQR-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 268.35, ALogP 3.53, HBA 5, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: UODDFWFUXUXYDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 3.69, HBA 6, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): O=C(CSc1nccc(O)n1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: ZWUWBGUOTKETDL-WYMLVPIESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 4.28, HBA 8, HBD 1, PSA 104.96, QED 0.47
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1.Cl
InChIKey: JQTWZTZSDQPAGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.48, ALogP 3.21, HBA 7, HBD 2, PSA 118.57, QED 0.5
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1ccccc1Cl
InChIKey: WAZQANLJTOAIOI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.85, ALogP 4.52, HBA 6, HBD 0, PSA 64.97, QED 0.61
Compound (SMILES): O=C(Nc1ncc(Br)s1)C(Cc1ccccc1)n1cccc1
InChIKey: PTAKBWDNPCFDBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.28, ALogP 4.13, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)c(F)c1
InChIKey: LLBSCKLLNQMQAW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.32, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2
InChIKey: WKVSORVFMULQOF-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.55, ALogP 4.67, HBA 4, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1cccnc1
InChIKey: UDZKCTOWFIGASI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 285.3, ALogP 2.19, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1
InChIKey: XPOSSRIPTPYRCF-UNOMPAQXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.55, ALogP 4.18, HBA 5, HBD 0, PSA 53.51, QED 0.53
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1
InChIKey: QHNFAFHDKSFGKO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.59, ALogP 5, HBA 3, HBD 3, PSA 66.3, QED 0.34
Compound (SMILES): CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: QTVKEYJYFWVVFS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 310.4, ALogP 2.14, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: WPNFDWYFZRJCME-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.59, ALogP 4.01, HBA 10, HBD 1, PSA 106.26, QED 0.34
Compound (SMILES): COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1
InChIKey: MFJVIWOJWZXQKQ-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 352.42, ALogP 3.46, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)n1
InChIKey: XIUISTOCRLGXEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 4.35, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
InChIKey: BUDWWCFXAAVIMG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.49, ALogP 1.7, HBA 8, HBD 3, PSA 145.39, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(C(C)C)on2)c1
InChIKey: JNKCZCNWALSZPM-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 272.3, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIKey: HKWIDRXBBGGJJR-XYOKQWHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.29, ALogP 1.28, HBA 5, HBD 1, PSA 84.55, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KERKANPWIRULOP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.29, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.57
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1
InChIKey: CFUAXSMTOZGNKU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1
InChIKey: ODOKSMLEXKTXEG-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.51, ALogP 4.05, HBA 6, HBD 0, PSA 61.92, QED 0.49
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O
InChIKey: NRVMPNOWXMQODF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.56, ALogP 3.32, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)cc1
InChIKey: GMQGNRQRMMKSDB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: NHMMAEHDXJGRMT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXSDXPQORHVTIJ-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 387.87, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): COc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: ZPXPMXLZTDRJBW-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 362.39, ALogP 3.2, HBA 7, HBD 1, PSA 122.91, QED 0.86
Compound (SMILES): Oc1ccccc1N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: MVKBLCKLFOBLKU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: GPXZMSSNJWJING-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.35, ALogP 4.02, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: RKKYWZLPQUTGJX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): Br.N=C1c2ccccc2CN1c1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UIGGWYMDUPVGFS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.99, ALogP 4.32, HBA 5, HBD 2, PSA 85.73, QED 0.57