lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-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 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-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 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-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 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-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 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.46, ALogP 6.02, HBA 5, HBD 1, PSA 113.89, QED 0.21
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: POQKMAYSCQZLGQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: XFZISNSMDWZRLJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2354 nM (pChEMBL 5.630000114440918)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C1CCCC1
InChIKey: AWBLKDRONVPNIB-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 381.44, ALogP 0.93, HBA 8, HBD 3, PSA 145.39, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: KJKRGXHZDVIXML-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccco3)nc2c1
InChIKey: KMBPYEJKBMDCKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 3.15, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: WOUSKEGPVJGDDQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-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 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: MOJPRUBTEBCBHJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 504.41, ALogP 4.93, HBA 7, HBD 2, PSA 107.4, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccccc2)on1
InChIKey: MMPBSJHQGDKTRI-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 249.27, ALogP 3.57, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZBZGUXCOHGXIRI-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7839 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Cl)c2nonc12
InChIKey: RLGNDHVNTYCNDN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5290 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1
InChIKey: WTPQFTZEPOVIPL-NDENLUEZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.48, ALogP 4.63, HBA 6, HBD 2, PSA 116.92, QED 0.51
Compound (SMILES): Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIKey: ZZCFEKCNAKAUQE-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 362.55, ALogP 4.95, HBA 6, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
InChIKey: KTKQHVZUOQDOQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.44, ALogP 4.76, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2Sc2nnnn2-c2ccccc2)c1
InChIKey: LFCRESUTNYKKSG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 350.41, ALogP 2.41, HBA 9, HBD 0, PSA 87.2, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1
InChIKey: BJEXNMJTJFRYRT-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 438.28, ALogP 3.77, HBA 5, HBD 1, PSA 81.06, QED 0.68
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: SINNOTQNTVKILP-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 434.55, ALogP 4.3, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-XNTDXEJSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-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 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-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 = 5893 nM (pChEMBL 5.230000019073486)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 36210 nM (pChEMBL 4.440000057220459)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.46, ALogP 6.02, HBA 5, HBD 1, PSA 113.89, QED 0.21
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: POQKMAYSCQZLGQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: XFZISNSMDWZRLJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64598 nM (pChEMBL 4.190000057220459)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C1CCCC1
InChIKey: AWBLKDRONVPNIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.44, ALogP 0.93, HBA 8, HBD 3, PSA 145.39, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: KJKRGXHZDVIXML-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-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 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccco3)nc2c1
InChIKey: KMBPYEJKBMDCKV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67532 nM (pChEMBL 4.170000076293945)
Descriptors: MW 274.3, ALogP 3.15, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-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 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: WOUSKEGPVJGDDQ-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 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: MOJPRUBTEBCBHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.41, ALogP 4.93, HBA 7, HBD 2, PSA 107.4, QED 0.21
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZBZGUXCOHGXIRI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Cl)c2nonc12
InChIKey: RLGNDHVNTYCNDN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3240 nM (pChEMBL 5.488999843597412)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.56
Compound (SMILES): Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIKey: ZZCFEKCNAKAUQE-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 362.55, ALogP 4.95, HBA 6, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1
InChIKey: BJEXNMJTJFRYRT-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 438.28, ALogP 3.77, HBA 5, HBD 1, PSA 81.06, QED 0.68
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-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 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-XNTDXEJSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 94349 nM (pChEMBL 4.03000020980835)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-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 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 478.46, ALogP 6.02, HBA 5, HBD 1, PSA 113.89, QED 0.21
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: POQKMAYSCQZLGQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: XFZISNSMDWZRLJ-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 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C1CCCC1
InChIKey: AWBLKDRONVPNIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 0.93, HBA 8, HBD 3, PSA 145.39, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: KJKRGXHZDVIXML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-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 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZBZGUXCOHGXIRI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6088 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Cl)c2nonc12
InChIKey: RLGNDHVNTYCNDN-UHFFFAOYSA-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 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-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 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 < 1560 nM (pChEMBL 5.807000160217285)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-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 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 478.46, ALogP 6.02, HBA 5, HBD 1, PSA 113.89, QED 0.21
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: POQKMAYSCQZLGQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2364 nM (pChEMBL 5.630000114440918)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: XFZISNSMDWZRLJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C1CCCC1
InChIKey: AWBLKDRONVPNIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.44, ALogP 0.93, HBA 8, HBD 3, PSA 145.39, QED 0.71
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZBZGUXCOHGXIRI-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
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 Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 694.34 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-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 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14282 nM (pChEMBL 4.840000152587891)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7