lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)NC1CCCCC1
InChIKey: HCPZYTBWQCFSGX-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 395.55, ALogP 4.64, HBA 4, HBD 2, PSA 62.19, QED 0.8
Compound (SMILES): Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: OTYCRDSNRVOPTQ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.37, ALogP 4.2, HBA 5, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: ZVKWKVBRZGMCEC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.42, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C
InChIKey: QCESUACIVCNKOD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.38, ALogP 1.57, HBA 6, HBD 0, PSA 118.71, QED 0.73
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCc2ccccc2C1
InChIKey: KAGDQGJUFLGKNI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.43, ALogP 3.11, HBA 5, HBD 0, PSA 54.68, QED 0.52
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-OBGWFSINSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2
InChIKey: WDOAXLLMOUCONV-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 371.49, ALogP 3.33, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C(F)(F)F)c2c1
InChIKey: QGNATZKTENVQDQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1
InChIKey: VQIHVNJYEXYLGL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.53, ALogP 5.55, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CSC1=N/C(=C\C=C\c2cccs2)C(=O)S1
InChIKey: MYVZLCKDZMGVKR-RXXVAJQJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.[Cl-]
InChIKey: QHXMRHJAZZIQTP-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: GCLCRIOQVGXDQE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.84, ALogP 2.74, HBA 7, HBD 0, PSA 80.98, QED 0.64
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChIKey: GVSJQNRGSCOSNJ-IWFZDMAHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): COc1ccc2cc(C#N)c(NC(C)C)nc2c1
InChIKey: RQZBJQXOIQSDLD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 241.29, ALogP 2.94, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FTJPAQJNFYOBOQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: DIKHPAMJLDOPOJ-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 423.56, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2c1
InChIKey: ZNAWJWFMKKSTJM-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Mammalian cell toxicity screen in HeLa cells 48h Measured in Cell-Based System Using Plate Reader - 2091-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 22293 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 3.08, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: FNGKZIICVXQXKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 285.3, ALogP 1.96, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCOC)c2n1
InChIKey: GLMLJUYCWPWIJO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.35, ALogP 2.21, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2cccnc2)nc1N
InChIKey: PLQOCFCZGKOKCP-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 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1
InChIKey: ZYOPHNLIMLMZHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.97, ALogP 4.45, HBA 4, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(C)cc1
InChIKey: MBYDLAPKIMBAJI-NVNXTCNLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.38, ALogP 4, HBA 4, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): COc1ccc(C2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1
InChIKey: YPLPGSZVPMGWIP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 3.33, HBA 7, HBD 2, PSA 72.2, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1cccc2ccccc12
InChIKey: HQOXAKDEPRGBGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.31, ALogP 3.73, HBA 3, HBD 0, PSA 46.67, QED 0.51
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(CC)Cc2ccccc2-3)S1
InChIKey: WCHYMZBLYFSEHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.47, ALogP 3.17, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2
InChIKey: SPXSPOSYQMJSMI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  29440 nM (pChEMBL 4.531000137329102)
Descriptors: MW 295.45, ALogP 4.88, HBA 5, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): COc1cccc(Nc2nc3ccc(OC)cc3s2)c1
InChIKey: RSXZMIYAUIITMF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.36, ALogP 4.06, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)no1
InChIKey: OMTLPFRFCCMSFI-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 = 9621 nM (pChEMBL 5.019999980926514)
Descriptors: MW 448.56, ALogP 4, HBA 10, HBD 3, PSA 136.03, QED 0.4
Compound (SMILES): CCNC1=NN=C(c2ccc(C)cc2)CS1
InChIKey: BRGRGPPMJJSGBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.34, ALogP 2.41, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): O=C1CNC(=S)N1CCc1ccc(O)c(O)c1
InChIKey: BXGYOPKWZSTSLD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.29, ALogP 0.36, HBA 4, HBD 3, PSA 72.8, QED 0.53
Compound (SMILES): CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O
InChIKey: NVTLOLOYAHYCBL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.41, ALogP 2.78, HBA 4, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): CCCC/C=C/C(NC(=O)CCc1ccccc1)c1ccccc1
InChIKey: IUJPBTCEBVYKQB-LFIBNONCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.46, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1coc(=O)c(Br)c1
InChIKey: QXLZTCJIELSJOH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.99, ALogP 3.96, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1
InChIKey: NOOHWBNBVKOPGW-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 399.43, ALogP 2.85, HBA 7, HBD 3, PSA 123.66, QED 0.5
Compound (SMILES): O=C1C=CC=CC1=C1c2cc(O)c(O)cc2Oc2cc(O)c(O)cc21
InChIKey: KQHWRFPXTWPBDQ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.3, ALogP 3.11, HBA 6, HBD 4, PSA 107.22, QED 0.37
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: XUZKALFVNNMUEJ-WAYWQWQTSA-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 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 273.31, ALogP 3.29, HBA 5, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=c1c(Cl)c(O)c2cccc3c4ccccc4n1c23
InChIKey: AKAADVKZLLNTSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 269.69, ALogP 3.4, HBA 3, HBD 1, PSA 41.71, QED 0.53
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1
InChIKey: LCXAYPBAORTTBI-CSKARUKUSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.46, ALogP 4.92, HBA 5, HBD 2, PSA 80.3, QED 0.37
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1
InChIKey: DHEAPNBLTDUXFD-QNZPCDNOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.43, ALogP 4.36, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): Cc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1
InChIKey: CMSFNGUCDZUPKY-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 318.38, ALogP 4.35, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31
InChIKey: ZQWLDLUPWBSYNB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.42, ALogP 3.02, HBA 5, HBD 2, PSA 74.94, QED 0.82
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(F)c3)cc2n1
InChIKey: NGGNFUZYNOOJKB-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 405.43, ALogP 3.4, HBA 6, HBD 0, PSA 66.88, QED 0.52
Compound (SMILES): CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: RBJCEGNCJRXDCS-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 = 8992 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.43, ALogP 4.5, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: LCYDVASONUXCGX-NHCUHLMSSA-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 397.31, ALogP 5.36, HBA 3, HBD 1, PSA 35.83, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LRNHCUZSQWFFAZ-RQFJBILSSA-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 559.64, ALogP 3.42, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: RCFYSZPTSHODKC-ZVHZXABRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.4, ALogP 5.78, HBA 5, HBD 1, PSA 89.27, QED 0.32
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: GGDMLFXFAABFCV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.39, ALogP 3.06, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): Oc1ccc(F)cc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1
InChIKey: TZSNULCNLNBRID-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 312.3, ALogP 3.36, HBA 4, HBD 2, PSA 67.37, QED 0.76
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
InChIKey: LETGZFJZWCNQCK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 530.37, ALogP 3.48, HBA 8, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): Cc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1
InChIKey: LVCYPOWUAJICJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JFIDNVVMCZCIKA-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 458.99, ALogP 2.6, HBA 8, HBD 0, PSA 68.3, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1
InChIKey: IICOMBXZPLOYOG-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 = 5897 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.39, ALogP 3.61, HBA 6, HBD 1, PSA 90, QED 0.77
Compound (SMILES): Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIKey: PRCHRZJMNMMUBL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.58, ALogP 4.03, HBA 7, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): N.S=C(S)N1CCCC1
InChIKey: MDDIUTVUBYEEEM-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 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): c1ccc(-n2nc3ccc4c[nH]nc4c3n2)cc1
InChIKey: ZJLOSMWJMHUMIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.25, ALogP 2.3, HBA 4, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(O)CCl
InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.63, ALogP 0.7, HBA 5, HBD 1, PSA 81.19, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C
InChIKey: VNAHEMQVRWXNIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.43, ALogP 4.32, HBA 8, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OPZXUEIGPNYNBQ-IBGZPJMESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): Cc1c2c(nc3ccccc13)-c1cccc(=O)n1C2
InChIKey: ZMTCYAIQIWKGIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.29, ALogP 2.73, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: QKTJLQPSNJEMRD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.39, ALogP 4.68, HBA 6, HBD 0, PSA 64.95, QED 0.49
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: GLJHZADVTMFTGX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.57, ALogP 3.03, HBA 8, HBD 1, PSA 89.6, QED 0.39
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: WSMRFHOWYRGFDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 391.48, ALogP 2.92, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)n1
InChIKey: INSAVBKVMGKBDP-RIYZIHGNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.81, ALogP 4.24, HBA 5, HBD 2, PSA 92.01, QED 0.52
Compound (SMILES): Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1
InChIKey: SHCOKJXUBHABPM-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 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.42
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3s2)cc1
InChIKey: QZYRZWIGCKUOJH-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 284.41, ALogP 4.39, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12
InChIKey: DRACJKWGTDYKRU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.54, ALogP 3.6, HBA 8, HBD 1, PSA 112.41, QED 0.29
Compound (SMILES): CSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: YTESSBCNMNDZIN-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 300.41, ALogP 4.29, HBA 5, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCc1ccccc1N(CC)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: YZWKOVLMMJEJLP-UHFFFAOYSA-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 = 1059.65 nM (pChEMBL 5.96999979019165)
Descriptors: MW 363.46, ALogP 4.59, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)o1
InChIKey: RHNBVKALIHUDKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCc2ccccc2)N1
InChIKey: AYDANJDAOOZDBM-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 427.53, ALogP 5.55, HBA 5, HBD 2, PSA 78.06, QED 0.54
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LITHCOGKXKTONU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.38, ALogP 3.57, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)c(O)c1
InChIKey: GXPQJMVSJZTACP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 324.38, ALogP 4.56, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)c(C)ccc4s3)cc2)CC1
InChIKey: RZEVTLSRXGMYAT-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)oc1C
InChIKey: CDOHCIHCVLOXNK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.26, ALogP 2.85, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): c1coc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ULYJQHBTOHTGKS-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.97, HBA 3, HBD 2, PSA 37.2, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: AXWBBEXKWRKAJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.55, ALogP 3.43, HBA 9, HBD 1, PSA 126.28, QED 0.26
Compound (SMILES): COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIKey: YZMLAJBOSVHFEW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.88, ALogP 5.62, HBA 4, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(O)C2=O
InChIKey: JNZJPCRGQNFNFC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 243.22, ALogP 1.83, HBA 4, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1
InChIKey: CLQHKWHMJDYBFU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.47, ALogP 4.25, HBA 5, HBD 2, PSA 91.67, QED 0.76
Compound (SMILES): Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: OTYCRDSNRVOPTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.37, ALogP 4.2, HBA 5, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: ZVKWKVBRZGMCEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.42, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C
InChIKey: QCESUACIVCNKOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.38, ALogP 1.57, HBA 6, HBD 0, PSA 118.71, QED 0.73
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-OBGWFSINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2
InChIKey: WDOAXLLMOUCONV-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 371.49, ALogP 3.33, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C(F)(F)F)c2c1
InChIKey: QGNATZKTENVQDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1
InChIKey: VQIHVNJYEXYLGL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 449.53, ALogP 5.55, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CSC1=N/C(=C\C=C\c2cccs2)C(=O)S1
InChIKey: MYVZLCKDZMGVKR-RXXVAJQJSA-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 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.[Cl-]
InChIKey: QHXMRHJAZZIQTP-UHFFFAOYSA-M
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: GCLCRIOQVGXDQE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.84, ALogP 2.74, HBA 7, HBD 0, PSA 80.98, QED 0.64
Compound (SMILES): COc1ccc2cc(C#N)c(NC(C)C)nc2c1
InChIKey: RQZBJQXOIQSDLD-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 241.29, ALogP 2.94, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FTJPAQJNFYOBOQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6