lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIKey: FNFNFGHMBJQGJY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.87, ALogP 5.61, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(C)c4ccccc34)CC2)cc1
InChIKey: ACVBHLHAZAVNTG-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 380.51, ALogP 4.27, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1
InChIKey: ZGGTWLYUHRIHDZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.47, ALogP 3.51, HBA 4, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): CNc1cc(CSC)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: SENQIAANEOEPOQ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.34, ALogP 4.98, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-ZROIWOOFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): CSc1cnc2c(=O)n(C)c(=O)[nH]c2n1
InChIKey: PTEAPTVLKOPGAP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.25, ALogP -0.26, HBA 6, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: OGMORJZWMGMBFU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.31, ALogP 2.06, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2cc(CC)c(O)cc2O)c1-c1cscn1
InChIKey: BJXGLZGNUYSXKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 3.35, HBA 7, HBD 3, PSA 108.33, QED 0.6
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WYXJIZQQZBKFTN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.35, ALogP 1.29, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIKey: CYJYOLWIHVNJIC-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.92, ALogP 2.65, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3ccccc3)CS2)c1
InChIKey: UFPHXUQCIIVPOT-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 374.49, ALogP 2.86, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1cccs1
InChIKey: JFEOYIPIPPRBAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.35, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: ZQLQTFWSMINSMH-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 371.44, ALogP 4.43, HBA 8, HBD 1, PSA 65.5, QED 0.57
Compound (SMILES): Cc1sc2ncnc(N3CCN(c4ncccn4)CC3)c2c1C
InChIKey: BTJSGQQBWYPIRI-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 326.43, ALogP 2.42, HBA 7, HBD 0, PSA 58.04, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-]
InChIKey: PWKPCYIWPJJYRK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.46, ALogP 3.97, HBA 7, HBD 3, PSA 135.74, QED 0.28
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12
InChIKey: DHHVRYYFVNHNCI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.39, ALogP 4.23, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(Oc1ccc(Br)cc1)c1nc2c3ccccc3nc(S)n2n1
InChIKey: PBUIEOUONMVIBU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.29, ALogP 4.47, HBA 6, HBD 1, PSA 52.31, QED 0.41
Compound (SMILES): Cc1cccc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WDWQRHMTFYQBOA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.39, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1
InChIKey: UPDLUMMMYBRYMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.32, ALogP 3.83, HBA 2, HBD 2, PSA 48.91, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2
InChIKey: VPFPUMIAUREHAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: WTSUHPKKNKNDRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): Cc1cc(C(=O)OCCO)c(C#N)c(N)n1
InChIKey: FEBHONZGXNBALR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.22, ALogP -0.01, HBA 6, HBD 2, PSA 109.23, QED 0.69
Compound (SMILES): CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: AMSAICQWZZDCEM-ZXCOBTLNSA-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.43, ALogP 1.34, HBA 6, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIKey: TZUHUXLWRVMCED-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.38, ALogP 3.08, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: MZDHPJAHNFASNQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 2.93, HBA 5, HBD 2, PSA 87.2, QED 0.52
Compound (SMILES): COc1ccc(CCC(C)Nc2cccc(F)c2)cc1
InChIKey: WEMXVIQAAMOYIE-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.35, ALogP 4.27, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2
InChIKey: XZTXMJVEJICLMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.5, ALogP 3.92, HBA 6, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
InChIKey: LLJPZJHEYLELEQ-MOHJPFBDSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 448.48, ALogP 5.57, HBA 5, HBD 0, PSA 72.11, QED 0.3
Compound (SMILES): Cc1cc(N2CCOCC2)nc2cc(O)ccc12
InChIKey: YNFMZVYWQBRNID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 244.29, ALogP 2.09, HBA 4, HBD 1, PSA 45.59, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(c1cccc(C#N)c1)c1nnnn1C(C)(C)C
InChIKey: KZXCSFVNVIGEKX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.49, ALogP 3.91, HBA 6, HBD 0, PSA 70.63, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: BBNRINHDUCSGTO-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 412.5, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.55
Compound (SMILES): COCCCn1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O
InChIKey: AFBOHANBLFMODT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.35, ALogP 2.55, HBA 6, HBD 1, PSA 81.42, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-UHFFFAOYSA-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  33590 nM (pChEMBL 4.473999977111816)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: LRSAISUAOUMFMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.28, ALogP 3.81, HBA 3, HBD 2, PSA 83.6, QED 0.7
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl
InChIKey: XJJDUKWIDMHGTI-ICFOKQHNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489, ALogP 6.62, HBA 5, HBD 1, PSA 68.29, QED 0.32
Compound (SMILES): CN(C)CCN(C)Cc1ccccc1Sc1cccc2ccccc12.Cl
InChIKey: NCMHBFKBKLDTKS-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 350.53, ALogP 4.98, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): Cc1ccc(N=C(N)Nc2nc(C)cc(N3CCCCC3)n2)c(C)c1
InChIKey: FTUASJMDPFCADW-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 338.46, ALogP 3.45, HBA 4, HBD 2, PSA 79.43, QED 0.66
Compound (SMILES): CCn1c(C)nc2cc(C(=O)n3cc(C(=O)c4cc(F)ccc4O)cn3)ccc21
InChIKey: PZJYOFLEHPCGFM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.39, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C1CCCCC1
InChIKey: IKOJTYXVWQYEDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.27, ALogP 4.25, HBA 6, HBD 1, PSA 110.67, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1
InChIKey: VAODZZBDMCCPGO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.42, ALogP 4, HBA 5, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): CCCCCCNC(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIKey: UCICKXNYLDPHKR-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 404.35, ALogP 5.37, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)nc3ccccc23)c(OC)c1
InChIKey: ZIDQHHIURCUZOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.99, HBA 6, HBD 1, PSA 59.51, QED 0.75
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2cc(Cl)ccc2OC)c1
InChIKey: BLLNIJUHFJNXEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.83, ALogP 4.16, HBA 4, HBD 2, PSA 59.92, QED 0.38
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: MUUPNHJYELPKQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.29, ALogP 3.4, HBA 2, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Br.COc1ccc(-c2csc(CCN3N=C(C)CC3=O)n2)cc1
InChIKey: WMFWSXJKVYBXPF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.4, ALogP 2.97, HBA 5, HBD 0, PSA 54.79, QED 0.85
Compound (SMILES): CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: WVLWGGWALYHEGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.39, ALogP 4.56, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCCc5ccccc54)sc3nc12
InChIKey: BKSXTLAKKAGZAN-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 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): Nc1cccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: ZONRWCNYSIYWPQ-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 217.27, ALogP 0.55, HBA 3, HBD 1, PSA 64.45, QED 0.39
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccc(Cl)cc1
InChIKey: UPKMMWQBGWXLHN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.79, ALogP 3.96, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIKey: MBSMDLKJGIFUQK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 445.61, ALogP 3.9, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O
InChIKey: OYKXYDYQFGMEKY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.43, ALogP 4.17, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIKey: XINSMRKQRPCGCW-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 437.5, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: WKVHBNOJINAGIT-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 330.45, ALogP 4.35, HBA 4, HBD 2, PSA 54.27, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: PWMLTDZXAYBHCF-PFONDFGASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.44, ALogP 2.88, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: JTILLJJRJYGQQA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.34, ALogP 4.07, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: DJGNJJWNPCCCDA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 505.2, ALogP 4.95, HBA 4, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: ROAQTVUIVUPRIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.45, ALogP 4.06, HBA 7, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1
InChIKey: FKEBCBMNYHEOPL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.51, ALogP 5.28, HBA 5, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIKey: SCXVLXCGVBVLJG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.56, ALogP 5.98, HBA 5, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: FROQLGRRJFAPET-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  16390 nM (pChEMBL 4.784999847412109)
Descriptors: MW 300.41, ALogP 2.63, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GPAJRVJSKFCBGU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Brc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: YFXYTVMGSISNLG-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 = 35760 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.34, ALogP 4.51, HBA 6, HBD 1, PSA 55.21, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: KXTXHBAZVYAHIJ-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 399.47, ALogP 2.42, HBA 6, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIKey: ILVKQWNIKHIELN-REZTVBANSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 485.72, ALogP 3.9, HBA 8, HBD 0, PSA 118.54, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1
InChIKey: LKXRCCNLXMBJTG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 4.3, HBA 6, HBD 1, PSA 106.8, QED 0.72
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1
InChIKey: ARRAGNPCJWWAAH-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 461.57, ALogP 4.41, HBA 6, HBD 0, PSA 55.95, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: SPJSKAAMTRHOJN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: MNJUUGHJXVRDQV-VQHVLOKHSA-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 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2\CCCC3=C2N=C(S)NC3c2ccc(C)cc2)cc1
InChIKey: IJILAXXAWSYFLJ-XMHGGMMESA-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 360.53, ALogP 5.76, HBA 2, HBD 2, PSA 24.39, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NCc1cn2c(C)csc2n1
InChIKey: KKSHWAITTSRIHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.38, ALogP 1.53, HBA 5, HBD 1, PSA 63.47, QED 0.9
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: LZGGMIYLNQXAPB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.47, ALogP 4.61, HBA 7, HBD 0, PSA 70.15, QED 0.29
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1
InChIKey: MGANXFCEXFAGHB-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 361.42, ALogP 3.22, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(C(C)(C)C)cc2)n1
InChIKey: IFLPBGITXYCPLK-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.45, ALogP 4.19, HBA 4, HBD 0, PSA 56.26, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)NCc2ccccc2)c1
InChIKey: UBBHVZBDQKCNPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.45, ALogP 4.39, HBA 2, HBD 4, PSA 48.78, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NN)cc1COc1ccc(Br)cc1
InChIKey: ZSQMNKRNAMEJIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.2, ALogP 2.64, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccccc1C#N
InChIKey: CIIOWOKNHZQLQP-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 275.31, ALogP 1.56, HBA 4, HBD 2, PSA 91.22, QED 0.88
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: LUJCSBDPIKBOMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: ACERPZJMLRCVRF-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 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(F)cc3F)c2c1C
InChIKey: CFLPPHIHMQIXJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.5, ALogP 5.99, HBA 5, HBD 1, PSA 54.88, QED 0.41
Compound (SMILES): COc1ccc2[nH]c3nc(SC(C)C)nnc3c2c1
InChIKey: JNPLFCZSOIJARC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.35, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: RJUSNANZAIHOCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.39, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: IBEJBQLZSYSDCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of recombinant human ALDH2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.5, ALogP 2.11, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1
InChIKey: KQBYNLFXCYWGPJ-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 291.34, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1
InChIKey: FYBUJFRVPXOOHJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.57, ALogP 4.68, HBA 7, HBD 0, PSA 59.73, QED 0.44
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12
InChIKey: PPSGPOYIPZNDKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.29, ALogP 2.52, HBA 4, HBD 1, PSA 76.74, QED 0.87
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1
InChIKey: YOQKYBGLBXCXSE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.34, ALogP 3.89, HBA 5, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12
InChIKey: JMQGEQWKAAJVEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.8, ALogP 5.1, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIKey: CQLRDFWDUMULPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.26, ALogP 4.82, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC2c3ncccc3C(=O)N2Cc2ccco2)c1
InChIKey: OZUNPFSXCHXXAB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.37, ALogP 3.64, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: HZANHBCYVKZQAY-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  45580 nM (pChEMBL 4.341000080108643)
Descriptors: MW 405.48, ALogP 3.91, HBA 6, HBD 1, PSA 101.78, QED 0.58
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: RKIUZLVAXOZTBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.56, ALogP 2.05, HBA 6, HBD 0, PSA 93.22, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(-c3ccccc3)nc2O)cc1
InChIKey: ZDRRIIAGJMNWPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 3.9, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc2c(c1)OCCO2
InChIKey: YBWAKQQAZVXWQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.32, ALogP 3.26, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1nnc2ccc(Oc3ccc(-c4ccccc4)cc3)nn12
InChIKey: ZOOYVJOQVRWZPN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 3.89, HBA 5, HBD 0, PSA 52.31, QED 0.58