lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)OC(C)C(=O)NCC2CCCCC2)cc(NC(=O)c2ccco2)c1OC
InChIKey: UOSWLYXEFYSVFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 458.51, ALogP 3.79, HBA 7, HBD 2, PSA 116.1, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(SS(=O)(=O)O)cc1
InChIKey: BSCUBEPIPZPMGN-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 261.37, ALogP 2.43, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccco3)n2)cc1
InChIKey: XBUZPCJNKXXPQV-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 403.4, ALogP 3.08, HBA 8, HBD 1, PSA 112.14, QED 0.47
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc2c1CCC(C)C2
InChIKey: GEZVNLZOJRJPEQ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.5, ALogP 3.19, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): OCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1
InChIKey: VLCFEOVOOOOSGK-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 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 553.91, ALogP 4.41, HBA 6, HBD 4, PSA 87.4, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)n2cnnc2N)cc1C
InChIKey: NLGIEPHLRWKDDF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  2982.89 nM (pChEMBL 5.525000095367432)
Descriptors: MW 216.24, ALogP 1.17, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): CCOc1cccc(OCCCNCCCOC)c1
InChIKey: QANCKZXMJXPYOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 2.48, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: VKYJMVLCDWHNQX-SFHVURJKSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 344.48, ALogP 2.61, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(Cl)s1
InChIKey: VMECADNTLGXXOM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13630.4 nM (pChEMBL 4.869999885559082)
Descriptors: MW 371.9, ALogP 3.4, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br
InChIKey: UWBXGVMJRWXCIM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.34, ALogP 4.82, HBA 6, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)NC3CCCc4ccccc43)nc2c1
InChIKey: YBUXXBLQMZRFFZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 367.47, ALogP 3.86, HBA 4, HBD 2, PSA 67.01, QED 0.67
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O
InChIKey: JXKHEYBHLMNXDV-HAVVHWLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.54, ALogP 3.94, HBA 6, HBD 1, PSA 90.5, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIKey: PXWNITNHJVSBTL-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.3, ALogP 5.21, HBA 3, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Cl)cc1
InChIKey: AEKIKJDEYWLQEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.81, ALogP 1.92, HBA 5, HBD 1, PSA 83.91, QED 0.87
Compound (SMILES): CC1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: FXLMJOJNRSLCFI-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 325.48, ALogP 5.08, HBA 2, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): COc1ccc(N=C(S)NCCc2c[nH]c3ccccc23)c(OC)c1
InChIKey: YWCLFXFOTSJCCW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.46, ALogP 3.93, HBA 3, HBD 3, PSA 58.64, QED 0.36
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: TVIKIZQYYZUQPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.44, ALogP 3.97, HBA 3, HBD 1, PSA 65.79, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C(N)=O)cc1
InChIKey: ROXWYVJBNJVCPA-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 19234 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.48, ALogP 4.04, HBA 5, HBD 2, PSA 90.65, QED 0.67
Compound (SMILES): Cc1ccc2c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: LGNBOCWUWJWZQI-NTEUORMPSA-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 424.52, ALogP 3.22, HBA 5, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1
InChIKey: ZEYXCCSWBFPEMV-XSFVSMFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.03, ALogP 6.54, HBA 6, HBD 0, PSA 54.79, QED 0.23
Compound (SMILES): O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cccs1
InChIKey: JWYWUCSYRMAWEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 3.63, HBA 5, HBD 3, PSA 74.5, QED 0.62
Compound (SMILES): Cn1c(=O)c(C(=O)NC2CCCCCCC2)c(O)c2ccccc21
InChIKey: ATOBZIKJNPMPRM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.41, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: UGECJIWZRZLXPX-UHFFFAOYSA-N
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 = 19356 nM (pChEMBL 4.710000038146973)
Descriptors: MW 474.54, ALogP 3.2, HBA 7, HBD 2, PSA 102.32, QED 0.3
Compound (SMILES): CCCCC/C=C\C[C@H](O)/C=C\c1cccc(C[C@H](O)CCCCO)n1
InChIKey: JNBOAUIJLDEICX-YVRJFAEXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.58, QED 0.35
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2ccncc2)C2CN(C(=O)OCc3ccccc3)CC=C12
InChIKey: FRBMZJZAGOSBMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.48, ALogP 3.14, HBA 7, HBD 1, PSA 139.82, QED 0.78
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3ccc4c(c3)OCCO4)c2C)no1
InChIKey: JKFXVWKQEUBHKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 4.14, HBA 7, HBD 0, PSA 66.49, QED 0.49
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccccc1Cl)N2
InChIKey: PEUMEBFHHQAJKR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 518.42, ALogP 4.27, HBA 5, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)c1cc2cc3ccc(OC)cc3nc2s1
InChIKey: ICQXRYWBJLBQHD-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 328.44, ALogP 4.33, HBA 4, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
InChIKey: TWNXRSCINBDMIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.4, ALogP 0.86, HBA 8, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): N=C(NOC(=O)c1ccco1)c1ccccc1
InChIKey: FAHFPXYENKQFMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.22, ALogP 1.97, HBA 4, HBD 2, PSA 75.32, QED 0.47
Compound (SMILES): CC(C)(C)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: ZYGZEHBPRTVGGB-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 281.81, ALogP 3.54, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): S=C1SCN(Cc2ccccn2)CN1Cc1ccco1
InChIKey: DDINDQCBKGHLFJ-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.43, ALogP 2.93, HBA 5, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): Cc1cccc(-c2cc3nc4c(c(N5CCCC(O)C5)n3n2)CCC4)c1
InChIKey: ZMKCSFJPRMHTJF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 348.45, ALogP 3.15, HBA 5, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): COc1ccc(C2CC3=Nc4ncnn4C(c4ccccc4C)C3=C(O)C2)cc1
InChIKey: NFUFBAQBJIGINC-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 386.45, ALogP 4.66, HBA 6, HBD 1, PSA 72.53, QED 0.71
Compound (SMILES): CCCCN=C(S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RHTAXRZMJSEZJV-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 253.33, ALogP 3.09, HBA 3, HBD 2, PSA 67.53, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2
InChIKey: FJJLPVNOCGEDMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 2.88, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): O=C(CCl)N(c1ccccc1)c1ccccc1
InChIKey: GRIXINIGTYIHSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.71, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIKey: BFTMTYKOMDYUDQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.55, ALogP 4.76, HBA 6, HBD 0, PSA 47.78, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: KZUUJDIVSZNATQ-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 421.48, ALogP 2.25, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): COC(=O)C(CC(=O)c1ccc(Br)cc1)n1ccnc1
InChIKey: BTMYXVPFARUFGD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.17, ALogP 2.63, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]c(C(=O)O)c(CCC(=O)OC)c1C
InChIKey: JOYMAARHTVEQEK-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.28, ALogP 1.3, HBA 5, HBD 2, PSA 105.69, QED 0.76
Compound (SMILES): C/C(=C\C(=O)Nc1nccs1)c1ccccc1
InChIKey: KXMVAXLDAZPGOL-MDZDMXLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.32, ALogP 3.19, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: QKLOHIAMQQCGHP-CMCURQENSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.91, ALogP 5.7, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): N=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC=CN12
InChIKey: YOTQZGVMZNONSQ-QQIMZPRMSA-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 365.37, ALogP 3.16, HBA 6, HBD 1, PSA 104.59, QED 0.51
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: TXWWUPZFSFCKAH-JOPQPDRSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.65, ALogP 6.16, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: WUHGRBXEHQZDGJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 3.71, HBA 7, HBD 1, PSA 99.89, QED 0.63
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2oc3ccccc3c2C)c1C
InChIKey: YNYRGZUEKCEZRD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.44, ALogP 4.41, HBA 6, HBD 0, PSA 70.67, QED 0.45
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.Cl.Cl
InChIKey: VILIWRRWAWKXRW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 604.7, ALogP 3.54, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): COc1c(CC=C(C)C)c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)C=CC(C)(C)O2
InChIKey: AAKJUGSASOCUFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.49, ALogP 5.57, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3ccc4ccccc4n3)CC2)cc1
InChIKey: STBYLSNMAJMCIF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.51, ALogP 5.15, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccccn2)nc2ccccn12
InChIKey: AKCQHADOMNAQPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  14741 nM (pChEMBL 4.830999851226807)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1
InChIKey: HLSJFRLVVWLHLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.5, ALogP 4.02, HBA 7, HBD 1, PSA 106.4, QED 0.37
Compound (SMILES): CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: HQVVEVXUDZVUAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.33, ALogP 3.55, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): COC(=O)c1ccc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c2c1
InChIKey: USEBAHKPIGXXDM-HAVVHWLPSA-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 = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 403.48, ALogP 6.7, HBA 2, HBD 1, PSA 42.09, QED 0.27
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2
InChIKey: NXIDHFGQIKRMOT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.53, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: NDGLXPCLIJGSFF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.48, ALogP 3.68, HBA 6, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc([N+](=O)[O-])c1O
InChIKey: LPFLKBRYFFJJIV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 321.25, ALogP 0.45, HBA 7, HBD 3, PSA 147.87, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cs1
InChIKey: HBOBPKDITQEZSG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.44, ALogP 4.21, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccc(Cl)cc1
InChIKey: NCAUYMSUKWBKQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.84, ALogP 4.69, HBA 5, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCC(C)CC3)cc2c1
InChIKey: BPTGALQBEHFOTB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.56, ALogP 3.54, HBA 8, HBD 1, PSA 89.19, QED 0.65
Compound (SMILES): O=C(CNc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: LUZPCLURXBMOQH-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 280.15, ALogP 4.29, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: YNPAJRVOBGCEJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 3.82, HBA 7, HBD 1, PSA 114.63, QED 0.41
Compound (SMILES): CCC(=O)c1ccc(N2CCCCCC2)c(F)c1
InChIKey: FWEPWVLEYFZGBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.33, ALogP 3.8, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)o1
InChIKey: SBIXYWWUPSGMHH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.27, ALogP 2.32, HBA 5, HBD 1, PSA 88.85, QED 0.83
Compound (SMILES): O=C(O)c1ccc(Oc2nc3ccccc3s2)cc1
InChIKey: OSAFDKPQNFIGBA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.3, ALogP 3.79, HBA 4, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): O=C(CSCc1cc(O)n[nH]1)Nc1ccc(F)cc1
InChIKey: YPGQIKIRNRXJDK-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 281.31, ALogP 2.13, HBA 4, HBD 3, PSA 78.01, QED 0.78
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1
InChIKey: BOKAMRVZGYREMZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.75, ALogP 2.5, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1
InChIKey: CZELXTIDAORWAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.53, ALogP 3.95, HBA 5, HBD 2, PSA 55.01, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCc3ccccc3C2)c1)N1CCc2ccccc2C1
InChIKey: SQTMZPKXMOFMRI-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 586.11, ALogP 5.54, HBA 4, HBD 1, PSA 86.79, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1
InChIKey: HTDBSXZYBAPPEH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 3.48, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: AMNNZFVHKIVUCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.42, ALogP 4.54, HBA 3, HBD 1, PSA 34.39, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1
InChIKey: IAOLSOGPLAFUJY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.58, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: MNMXYGUYRMIBKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.95, ALogP 4.3, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccncc1
InChIKey: JMJREVKWFOMUGX-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 278.31, ALogP 3.25, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1
InChIKey: XIJZRXDBTDOULF-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 255.34, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1n[nH]c(Nc2ccccc2)c1[N+](=O)[O-]
InChIKey: BIJGVWVFZFFYII-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.22, ALogP 2.37, HBA 4, HBD 2, PSA 83.85, QED 0.61
Compound (SMILES): CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccco1
InChIKey: KYCLCCPZCWREJX-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 308.38, ALogP 3.47, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: XBEGFOHXDVZSGV-SDXDJHTJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.47, ALogP 4.31, HBA 6, HBD 2, PSA 99, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIKey: FESWBLMGHNJJEP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.32, ALogP 3.46, HBA 6, HBD 2, PSA 97.12, QED 0.66
Compound (SMILES): CCCCN(C)C(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C
InChIKey: BEULKGKHUJQNEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.55, ALogP 4.18, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): COc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC
InChIKey: WSQIGKZKZBSAJU-QAPCUYQASA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.37, ALogP 1.99, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIKey: IAVLUUBTSPNXOI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.53, ALogP 4.63, HBA 3, HBD 3, PSA 83.22, QED 0.37
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIKey: ZSROCMDTTVKBRJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.47, ALogP 3.75, HBA 3, HBD 3, PSA 66.38, QED 0.29
Compound (SMILES): COc1ccc(Br)cc1C1CC(=O)N2CN(Cc3ccccc3)CSC2=C1C#N
InChIKey: ZZTWVMVMPCOEDL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.39, ALogP 4.67, HBA 5, HBD 0, PSA 56.57, QED 0.65
Compound (SMILES): Cc1nc(SCC#N)c2c(C)c(C)sc2n1
InChIKey: QFZYPSDGDRFDCE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.36, ALogP 3.23, HBA 5, HBD 0, PSA 49.57, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1
InChIKey: BEEZNWLPFBEOPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.38, ALogP 3.59, HBA 5, HBD 1, PSA 81.68, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIKey: HSYXNSUUVTWJTP-MDWZMJQESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.32, ALogP 2.8, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2Cl)s1
InChIKey: DSSHPSCHLLVRLU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.37, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: RWZROUGAIMYXDL-GDNBJRDFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.41, ALogP 5.02, HBA 6, HBD 2, PSA 124.42, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCCCC2)cc1
InChIKey: UQPOIOGRAUSTEG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 276.34, ALogP 2.88, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): c1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1
InChIKey: PPEFRUATYSNLBV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 4.99, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): Cc1ncc(CSc2ccccc2N)c(CO)c1O
InChIKey: ZXSKDEJJCMMJHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.36, ALogP 2.46, HBA 5, HBD 3, PSA 79.37, QED 0.59