lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(C(C)=O)c2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
InChIKey: XECLVIYWBAGLJV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 546.61, ALogP 2.97, HBA 9, HBD 1, PSA 119.71, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccccc2F)o1
InChIKey: HIDRFUCJPXJTJT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.35, ALogP 3.3, HBA 6, HBD 1, PSA 96.53, QED 0.7
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCCN4CCOCC4)Cc4ccco4)c3c2c1
InChIKey: BEFRGYSANPGLGJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.52, ALogP 2.8, HBA 8, HBD 0, PSA 93.95, QED 0.37
Compound (SMILES): Cc1cccc(N=C(S)NC2CCCC2)c1C
InChIKey: IWVZCHCCOJIGPV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.39, ALogP 3.75, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: PXCWUXUDRVCCEX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.5, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ccccc3)CC2)CCCCC1
InChIKey: HWSHVUPWXPFNMC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 3.54, HBA 3, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): Brc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: FANOMGQFVILZQM-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 412.24, ALogP 4.87, HBA 6, HBD 1, PSA 60.93, QED 0.52
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: OAAFPYLKYQKPBW-AATRIKPKSA-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 530.58, ALogP 2.24, HBA 10, HBD 0, PSA 111.16, QED 0.37
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: XABKZHCZMQZRDX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.88, ALogP 2.03, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: BAWGWFXFRMGOEJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.49, ALogP 3.44, HBA 7, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): CCC(C(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: VQJDIRREVPLGPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.38, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2CCN3CCCC3C2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIKey: FLIWXWYZTYKHFQ-WLHGVMLRSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.43, ALogP 2.33, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3cccc(C)n23)cc1
InChIKey: SUZJBYPBNCDHIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 10311.9 nM (pChEMBL 4.989999771118164)
Descriptors: MW 317.39, ALogP 5.26, HBA 4, HBD 1, PSA 42.47, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RDXIKIDMHWMOBK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.51, ALogP 1.91, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3
InChIKey: JRYQHJSXJVFECR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.37, ALogP 2.84, HBA 5, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1
InChIKey: ZTBAYPBTARIWTP-PBVYKCSPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 396.45, ALogP 1.73, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C1=O
InChIKey: GIKANPAWQKPAKZ-JRIYEYTDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.59, ALogP 2.04, HBA 9, HBD 3, PSA 142.03, QED 0.33
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)cn1
InChIKey: APXNNYPFLYIYRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.44, ALogP 2.23, HBA 7, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1
InChIKey: HAGPFTHZSPKRPK-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 306.37, ALogP 4.4, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): COc1ccc2c(C(=O)CN3CC(C)OC(C)C3)c[nH]c2c1
InChIKey: CPLDFFPVDWBVMY-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 302.37, ALogP 2.47, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cnccn2)c(=O)c2ccccc12
InChIKey: LFTJAKPWMYCYTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.3, ALogP 0.96, HBA 7, HBD 1, PSA 103.18, QED 0.72
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccco1
InChIKey: VFRGLKOREIOWJZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.28, ALogP 3.67, HBA 4, HBD 2, PSA 84.06, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIKey: ZAEZQYFMFOLOLR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.41, ALogP 3.92, HBA 6, HBD 2, PSA 76.14, QED 0.76
Compound (SMILES): N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2Cl)cc1
InChIKey: ZNKZJFNZLZIBKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.19, ALogP 3.67, HBA 4, HBD 0, PSA 64.87, QED 0.81
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccco2)CC1
InChIKey: UTMGHDASRPQDRX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.97, ALogP 3.08, HBA 6, HBD 2, PSA 117.95, QED 0.6
Compound (SMILES): CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: OXJFQYWDIRACFM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 2.91, HBA 7, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): CCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12
InChIKey: KJBQEEYXBKICPG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1
InChIKey: GMVBZFQPYYRKDP-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 445.55, ALogP 1.36, HBA 6, HBD 1, PSA 106.68, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)CSc2ccccn2)cc1
InChIKey: FVVSXOTVWWSSAK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.33, ALogP 3.37, HBA 3, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: FCMHXGNYHDXIPU-VQHVLOKHSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.27, ALogP 3.59, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LHZKIJOVBGFZJL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.43, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1csc2ccccc12
InChIKey: DBJPIECCCLVZQM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.32, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: IDSCEGKBCISXLQ-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 358.89, ALogP 5.65, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1
InChIKey: XPDVQPODLRGWPL-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.09, ALogP 1.68, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1
InChIKey: KWNMUPQBYLCJKM-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 451.48, ALogP 4.01, HBA 7, HBD 2, PSA 119.76, QED 0.5
Compound (SMILES): O=C(NC1=NN(c2ccccc2)CC1)Nc1ccccc1F
InChIKey: SWBQBMWDVMBARU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.32, ALogP 3.17, HBA 3, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)c2cccnc12
InChIKey: RVCSTPPUBLEYNO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.45, ALogP 3.12, HBA 5, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
InChIKey: WLAKHUIWBDBPTA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.49, ALogP 2.79, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): COc1cccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: BNDWVQFCFNCWQZ-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  93150 nM (pChEMBL 4.031000137329102)
Descriptors: MW 418.54, ALogP 4.81, HBA 5, HBD 0, PSA 34.17, QED 0.52
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(Br)cc1OCc1ccc(C(=O)O)cc1
InChIKey: NSMBRMFKUKGMDO-ODLFYWEKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  66580 nM (pChEMBL 4.177000045776367)
Descriptors: MW 507.34, ALogP 5.28, HBA 5, HBD 2, PSA 108.65, QED 0.32
Compound (SMILES): Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1
InChIKey: DVICJWMBBNFJRE-GFCCVEGCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.27, ALogP 2.07, HBA 6, HBD 1, PSA 102.39, QED 0.86
Compound (SMILES): COCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: SLVOMSXIJNPHTJ-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 380.47, ALogP 2.06, HBA 6, HBD 1, PSA 96.65, QED 0.5
Compound (SMILES): CCOc1cccc2c1OC(c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)CC21
InChIKey: URSARZODZYMFIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.52, ALogP 5.25, HBA 8, HBD 0, PSA 74.89, QED 0.47
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: AIWUHOMYUGXUCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.48, ALogP 2.03, HBA 5, HBD 2, PSA 113.01, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: DVYBVKFTMYYDAH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.38, ALogP 4.96, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cc1ccc(-c2sc(C(=O)NN)c(C)c2C#N)cc1
InChIKey: PPMYPMZSKXINOE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.35, ALogP 2.51, HBA 4, HBD 2, PSA 78.91, QED 0.5
Compound (SMILES): COc1ccc(OC)c(N)c1.Cl
InChIKey: NUBDEJZUYICQKU-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 153.18, ALogP 1.29, HBA 3, HBD 1, PSA 44.48, QED 0.65
Compound (SMILES): CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)C1CCS(=O)(=O)C1
InChIKey: SJJWVMIAGVCTHM-ZSOIEALJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.99, ALogP 2.19, HBA 6, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BYHSTTLMPTUPMY-VQHVLOKHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: LBESEAJDCNHUMQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 2.63, HBA 7, HBD 2, PSA 112.19, QED 0.79
Compound (SMILES): CC(C)C12CCC(C(=O)O)C(C1)C(=O)O2
InChIKey: IXNJPLJCFRKZMH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 212.25, ALogP 1.44, HBA 3, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIKey: ZARDZAOHVAHQGK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 4.04, HBA 8, HBD 0, PSA 83.68, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1C
InChIKey: WELGHBZPCGILOK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.51, ALogP 6.05, HBA 5, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc(Br)cc3)c([N+](=O)[O-])c2)o1
InChIKey: VHPGDRQAIWYHCE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.17, ALogP 4.51, HBA 6, HBD 0, PSA 91.29, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ADHDPLULDYOLCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.48, ALogP 4.35, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)c(OC)c1
InChIKey: LFKPAZPJPDWTMK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.36, ALogP 3.31, HBA 4, HBD 3, PSA 88.69, QED 0.79
Compound (SMILES): O=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2
InChIKey: ZPHNFGLRMQBLDA-UXBLZVDNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.34, ALogP 5.42, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIKey: HBCZMEBBIJRTOC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.32, ALogP 4.15, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(OCc1ccc(F)cc1Cl)c1ccccn1
InChIKey: NHYJOIHUYVBRRZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.67, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21
InChIKey: GCORWAMTSXQCDG-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 319.41, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.88
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(C#N)cc3)c2c1C
InChIKey: PAEXSGKKBGYHFB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.53, ALogP 5.58, HBA 6, HBD 1, PSA 78.67, QED 0.44
Compound (SMILES): CC(=O)C(=NNc1ccc2c(c1)OCCO2)C(C)=O
InChIKey: ZEFDDIBCYYDKMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.26, ALogP 1.4, HBA 6, HBD 1, PSA 76.99, QED 0.5
Compound (SMILES): Cc1ccc(CSc2ncccc2C(=O)O)cc1
InChIKey: QDRJTMPQOBMARA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.33, ALogP 3.38, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: KPOVSNQYIIZRRQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3
InChIKey: VPHOHMODWQQWHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.32, ALogP 2.66, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3ccco3)cc2[N+](=O)[O-])C1
InChIKey: RNUZJGMTKLDMKJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.38, ALogP 3.35, HBA 5, HBD 1, PSA 88.62, QED 0.66
Compound (SMILES): N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: FBCRTSMEGYAJJH-CKLXWILVSA-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 347.4, ALogP 3.7, HBA 4, HBD 2, PSA 76.75, QED 0.81
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: FGFAMDYOWOQNRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.49, ALogP 2.45, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1N
InChIKey: MREFUXQLNNUUNV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.32, ALogP 3.09, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1
InChIKey: IDKIFUIWXQDDQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.58, ALogP 3.76, HBA 6, HBD 2, PSA 113.62, QED 0.53
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: MRYNKOURVBSVEQ-GDNBJRDFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3ccc(C)cc3)cn2-c2ccc(C)cc2)cc1
InChIKey: JYULGIHTXPQHOE-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 459.57, ALogP 4.88, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)CSc2nncc(=O)n2N)s1
InChIKey: BCUARTQGQCRZOL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.37, ALogP -0.5, HBA 10, HBD 2, PSA 128.68, QED 0.56
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CN2CCN(C)CC2)c1CCC.O=C(O)C(=O)O
InChIKey: PBVXSPMXWVWLNK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.55, ALogP 3.72, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: UOGQGPNHRALTMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.29, ALogP 1.83, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N
InChIKey: UXVXXMIMZWXKOB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.33, ALogP 4.21, HBA 3, HBD 0, PSA 45.27, QED 0.67
Compound (SMILES): Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2n1C
InChIKey: WTNNBQZMKLUJTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 1.97, HBA 3, HBD 2, PSA 71.33, QED 0.88
Compound (SMILES): Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: GKQVEGVYFVFOQA-SFHVURJKSA-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 483.52, ALogP 2.68, HBA 6, HBD 4, PSA 164.87, QED 0.27
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIKey: PIHGOYCYJTVKIQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 522.6, ALogP 5.09, HBA 7, HBD 2, PSA 110.8, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)nc2c1c(=O)oc1ccccc12
InChIKey: BZXHNNQBAGEBMR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.33, ALogP 4.04, HBA 4, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
InChIKey: JBBRWJDHUDHKOJ-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 271.32, ALogP 1.73, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1
InChIKey: XPZKZPZQMJDELM-ISKFKSNPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.38, ALogP 5.11, HBA 5, HBD 0, PSA 62.21, QED 0.5
Compound (SMILES): COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: OHMJKMNGYYWCHB-YKSAKOAQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1
InChIKey: CVNGKRNRIUHCAW-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 499.63, ALogP 3.72, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIKey: SFYOWWVHYHAGNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.45, ALogP 4.33, HBA 4, HBD 0, PSA 63.66, QED 0.63
Compound (SMILES): CCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S
InChIKey: DKASVHITOBKZRI-ATVHPVEESA-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 383.52, ALogP 2.81, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccc(Cl)cc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1
InChIKey: CAGJXEMBPFYAGR-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 443.95, ALogP 5.56, HBA 4, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2
InChIKey: UBUXAHQUMYABBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.32, ALogP 2.8, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CCCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: ZIAZYURDKOVDQR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.49, ALogP 3.97, HBA 4, HBD 1, PSA 62.55, QED 0.8
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)cc1
InChIKey: CVMYIVWXOUSQJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.43, ALogP 2.19, HBA 9, HBD 1, PSA 108.23, QED 0.48
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3OC)nc3ccccc23)C1
InChIKey: GXXAHSOTQYISRA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.53, ALogP 4.41, HBA 7, HBD 1, PSA 89.99, QED 0.52
Compound (SMILES): O=C(O)CN(CC(=O)O)c1ccccc1
InChIKey: GQBWTAGIANQVGB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.2, ALogP 0.66, HBA 3, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1
InChIKey: OIRBGYAPDDXDSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.38, ALogP 2.67, HBA 4, HBD 1, PSA 63.99, QED 0.77