lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCCCC1
InChIKey: SQOMIRWHNPIDSF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6819 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.18, ALogP 2, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)N1CCOCC1
InChIKey: NKHLOWKQRUQANL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.51, ALogP 0.94, HBA 8, HBD 1, PSA 118.5, QED 0.71
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIKey: OWSVNVZVWGZFTP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.96, ALogP 4.5, HBA 6, HBD 2, PSA 66.32, QED 0.73
Compound (SMILES): O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GZRJHDPHDCWZFA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.72, ALogP 4.28, HBA 3, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DZQQVBNOEACABO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.21, ALogP 4.99, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: SOXGIBOLZDEWNB-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 480.97, ALogP 3.17, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIKey: BWEKPQUKWLNUKX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 404.49, ALogP 2.63, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2nc3ccccc3s2)c1OC
InChIKey: HPBRYAJZVGMKJP-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 503.62, ALogP 6.4, HBA 7, HBD 2, PSA 93.04, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIKey: VLCJQBWXQNBBIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.56, ALogP 3.23, HBA 9, HBD 1, PSA 123.86, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccco2)cc(C2CC2)nc1N
InChIKey: RBOQIRGAUHNOOI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.67, HBA 4, HBD 1, PSA 75.84, QED 0.85
Compound (SMILES): CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1.Cl
InChIKey: CHQFDZJMEJQEJN-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 501.63, ALogP 3.58, HBA 6, HBD 1, PSA 73.32, QED 0.43
Compound (SMILES): Cc1ccc2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc2c1
InChIKey: NMPVSDBWSXTGCM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIKey: QCLFLLUSYLRALL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.58, ALogP 2.99, HBA 11, HBD 1, PSA 113.51, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1cccc(C)n1)C(c1cccnc1)N(C)C2=O
InChIKey: YZHNTCMHCNIXKH-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.48, ALogP 3.35, HBA 6, HBD 1, PSA 93.65, QED 0.66
Compound (SMILES): ON=CN=C(S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: CDVYMIMIJVKINV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 298.68, ALogP 2.87, HBA 3, HBD 3, PSA 69.87, QED 0.26
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccs1
InChIKey: KHIHWRMWIVRDBH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 2.93, HBA 8, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): CCOc1cc(Br)cc(/C=C2\SC(Nc3ccccc3)=NC2=O)c1O
InChIKey: DSBUFQAVAXLXMZ-DHDCSXOGSA-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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  1180 nM (pChEMBL 5.927999973297119)
Descriptors: MW 419.3, ALogP 4.64, HBA 5, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: WTTDZBWUFFBFJV-QFIPXVFZSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.61, ALogP 4.34, HBA 6, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: XAEREYCGWABQBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.75, ALogP 3.06, HBA 4, HBD 0, PSA 58.68, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XFUYNASYVIGKBI-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 373.39, ALogP 2.54, HBA 6, HBD 0, PSA 103.58, QED 0.35
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIKey: CGHUFBKHOGVMGG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.4, ALogP 4.91, HBA 4, HBD 0, PSA 56.51, QED 0.29
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: UWJQXIKVNZIRID-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.94, ALogP 4.18, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: IGIUFNRRFSPTOS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.38, ALogP 4.56, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIKey: BJVSPPLJHWTYJL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.55, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: FXCQPEUOMIQMLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 4.48, HBA 7, HBD 0, PSA 68.34, QED 0.33
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccco1
InChIKey: WHAMGDJGAMPYQD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.37, ALogP 2.6, HBA 6, HBD 1, PSA 72.36, QED 0.8
Compound (SMILES): CCc1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIKey: RZIIORXFDXNEFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.35, ALogP 4.28, HBA 4, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1
InChIKey: GHVNLWJHYZBHBO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.03, ALogP 6.09, HBA 7, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: VKFYQHDZXXNDLE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.48, ALogP 2.73, HBA 6, HBD 0, PSA 91.13, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: CJDSNIJFDNXKRA-FPYGCLRLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.27, ALogP 4.26, HBA 4, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): N#C/C(=C(/O)c1cccs1)c1nc2ccccc2[nH]1
InChIKey: UTRZHMFUMRUTCN-LCYFTJDESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.31, ALogP 3.57, HBA 4, HBD 2, PSA 72.7, QED 0.55
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: VQXIIUGYEHQVIL-LICLKQGHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.32, ALogP 6.12, HBA 4, HBD 1, PSA 70.93, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
InChIKey: WPNPJFFOQCOFMI-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 355.44, ALogP 2.86, HBA 6, HBD 0, PSA 56.59, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: OQJDQDXEQHXDSP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.69, ALogP 3.89, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3ccco3)no2)cc1
InChIKey: GMUGQJUPADBXAC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.41, ALogP 3.97, HBA 5, HBD 1, PSA 77.5, QED 0.63
Compound (SMILES): Fc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: CCWFGRSYZMQDGC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.37, ALogP 3.5, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: BMESQLJQGBRZBE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.38, ALogP 4.34, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIKey: ASPSPJHQTSHUPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.03, HBA 5, HBD 2, PSA 82.36, QED 0.53
Compound (SMILES): COc1cccc(Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: RMGWMIMBURTBAI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.45, ALogP 1.5, HBA 9, HBD 1, PSA 95.97, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21
InChIKey: ABMYNZIMQPLIFB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.39, ALogP 2.97, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CCNc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: ZQACZYNPHFMROL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(C)cc(=O)oc2c1
InChIKey: JNQRCHFZDNUMRU-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 246.31, ALogP 3.54, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIKey: QYQLQFGTVGIPED-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 294.38, ALogP 1.41, HBA 5, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n32
InChIKey: LIIFDTHXUURYEU-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 39793.3 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.4, ALogP 4.92, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): CN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O
InChIKey: ZTJNWWANFGWTCN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.9, ALogP 3.73, HBA 7, HBD 2, PSA 108.31, QED 0.35
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)n[nH]c1O
InChIKey: CWEPOMLISBITJJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C
InChIKey: UPWFKLQAXNTZLR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 8064 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.77, ALogP 3.43, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2
InChIKey: FWZWTRMLDHXBCM-WPIUFOALSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.6, ALogP 1.95, HBA 9, HBD 2, PSA 105.87, QED 0.41
Compound (SMILES): O=C(NCc1ccco1)c1cccs1
InChIKey: AUELCNAPLMONQW-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 207.25, ALogP 2.27, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CS(=O)(=O)O.NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: DYNZICQDCVYXFW-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: ZFWFZMYQXOKWIY-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: BDGLMMJQDJGLHH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.34, ALogP 3.66, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccccc2)C1
InChIKey: BPAHUSSPQBTABF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.39, ALogP 1.69, HBA 3, HBD 0, PSA 60.44, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OBRCOSPXDPXLRJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 478.26, ALogP 1.63, HBA 7, HBD 2, PSA 144.71, QED 0.24
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2ccc(F)cc2)s1
InChIKey: PNTJYZVURJSNRA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.38, ALogP 2.89, HBA 5, HBD 1, PSA 57.05, QED 0.95
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CCCCCC2)c1
InChIKey: PLGDMMBGYBGNIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.38, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1
InChIKey: ZABPRYGHMHCWCX-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.28, ALogP 2.69, HBA 4, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIKey: TWCDBPAVCJNNEC-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1
InChIKey: XMJAYOZOYVQYFU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.44, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: AEQSSYWSPJUEQQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.34, ALogP 3.32, HBA 5, HBD 0, PSA 45.51, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Cc2ccccc2)cc1
InChIKey: GGVBKTNJGODJLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.43, ALogP 4.35, HBA 6, HBD 1, PSA 86.48, QED 0.52
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JALVESJFBAIXDX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.34, ALogP 1.92, HBA 6, HBD 1, PSA 87, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: CTEJPQUQWXEZKU-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 280.28, ALogP 3.44, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): CC(C)c1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: OREMXDIGOYWKLE-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 430.58, ALogP 5.14, HBA 6, HBD 1, PSA 49.22, QED 0.62
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccccn1
InChIKey: GNBKAWFWYOEGQJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.34, ALogP 0.64, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: YOQISUXQHUFCLO-XDHOZWIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.41, ALogP 4.65, HBA 4, HBD 2, PSA 99.42, QED 0.43
Compound (SMILES): CCOc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1
InChIKey: BMDBYIFXZBCANB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.45, ALogP 4.94, HBA 4, HBD 0, PSA 35.01, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1.Cl
InChIKey: FYIZOYQOKJUEGL-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 463.54, ALogP 3.04, HBA 8, HBD 1, PSA 105.48, QED 0.62
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1Cc1ccco1
InChIKey: LZBNWGJPANPZRZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.43, ALogP 4.6, HBA 7, HBD 0, PSA 74.06, QED 0.34
Compound (SMILES): CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: HRNWUCRQFANYOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.43, HBA 3, HBD 1, PSA 37.79, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1-c1ccc(Br)cc1
InChIKey: RSDZMCFQJCVOLH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 433.33, ALogP 3.91, HBA 7, HBD 2, PSA 94.03, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QGZJJVMTJMWGFO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3645 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.54, ALogP 1.46, HBA 7, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): Sc1ncnc2c1cnn2-c1ccccc1
InChIKey: ZWJJSSALBGCODZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 228.28, ALogP 2.1, HBA 5, HBD 1, PSA 43.6, QED 0.51
Compound (SMILES): CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: NAUYBPDIGLSRCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): c1csc(-c2nnc3ccccn23)c1
InChIKey: UGOSYCFERMLZKB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.25, ALogP 2.46, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: OXTDIDZHDPESOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 2.91, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNCc2ccccn2)c(C(=O)OCC)c1C
InChIKey: HKJUYDIDBIUBLJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.48, ALogP 2.53, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): CCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: PXNZZPCFTJABRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.39, ALogP 4.03, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1
InChIKey: ZCADHEMQUCMJDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.5, ALogP 4.14, HBA 7, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): NC(S)=NN=C1C2CC3CC(C2)CC1C3
InChIKey: GTQQBRFIPRJNNW-RAXLEYEMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.34, ALogP 2.04, HBA 2, HBD 2, PSA 50.74, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1
InChIKey: DYFLIZDYFKXDTR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.3, ALogP 2.58, HBA 4, HBD 1, PSA 61.55, QED 0.67
Compound (SMILES): Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: AILWUYINOMCJRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 3, HBA 7, HBD 1, PSA 74.41, QED 0.7
Compound (SMILES): COc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIKey: XBJWJLBOSJUSKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 3.68, HBA 4, HBD 1, PSA 52.02, QED 0.58
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Br)cc1Cl
InChIKey: KEAKWJXFKMKZFP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.68, ALogP 4.84, HBA 2, HBD 2, PSA 37.28, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-BOPFTXTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UCJXDGOOKUEJAJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.53, ALogP 2.52, HBA 9, HBD 2, PSA 119.94, QED 0.29
Compound (SMILES): CN(C)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: TUPPZGFKINLCEX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 298.37, ALogP 2.75, HBA 4, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): CNc1ccccc1C(=O)OCC(C)=O
InChIKey: DVVRESTXOABXSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 207.23, ALogP 1.47, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: SUTCTFKJDASADL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.49, ALogP 3.33, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): COc1cc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: SHVHJSCNQWOBBI-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 492.45, ALogP 6.24, HBA 7, HBD 1, PSA 60.13, QED 0.25
Compound (SMILES): COC(=O)c1ccc(COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: XCNZNWLBWJXSGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.37, ALogP 3.5, HBA 6, HBD 1, PSA 82.06, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(C)CC2.[I-]
InChIKey: OKNIQGQXESCYTQ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.31, ALogP 1.84, HBA 2, HBD 0, PSA 18.46, QED 0.71