lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IYEJXJXJJNGZQY-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 301.35, ALogP 4.58, HBA 4, HBD 1, PSA 42.99, QED 0.56
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1
InChIKey: RVNXHIJHKQRNBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-AQZCUSQRSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): Clc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: GFAMVEXIOQUVBP-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIKey: BLZXDUVTDYZVNJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CN1CCN(c2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)CC1
InChIKey: ADJQLRFQADUNLT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.47, ALogP 3.11, HBA 5, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Cysteine. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): CC(N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-YQFNKJDISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C
InChIKey: KQJSQWZMSAGSHN-WQBJYAPPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: NKECKSNFNCEJGU-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 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1
InChIKey: KIQKNOSKYQWLAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: QWZLBLDNRUUYQI-UHFFFAOYSA-M
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 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: SEBZYCZOQDPQHF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.72, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  6350 nM (pChEMBL 5.197000026702881)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IYEJXJXJJNGZQY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.35, ALogP 4.58, HBA 4, HBD 1, PSA 42.99, QED 0.56
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1
InChIKey: RVNXHIJHKQRNBI-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 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-AQZCUSQRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIKey: BLZXDUVTDYZVNJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CN1CCN(c2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)CC1
InChIKey: ADJQLRFQADUNLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.47, ALogP 3.11, HBA 5, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C
InChIKey: KQJSQWZMSAGSHN-WQBJYAPPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: NKECKSNFNCEJGU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1
InChIKey: KIQKNOSKYQWLAW-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 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: QWZLBLDNRUUYQI-UHFFFAOYSA-M
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 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: SEBZYCZOQDPQHF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64570 nM (pChEMBL 4.190000057220459)
Descriptors: MW 408.72, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8718 nM (pChEMBL 5.059999942779541)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 73520 nM (pChEMBL 4.130000114440918)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1
InChIKey: RVNXHIJHKQRNBI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIKey: BLZXDUVTDYZVNJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CN1CCN(c2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)CC1
InChIKey: ADJQLRFQADUNLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.47, ALogP 3.11, HBA 5, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: SEBZYCZOQDPQHF-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 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 408.72, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5260.44 nM (pChEMBL 5.28000020980835)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  42400 nM (pChEMBL 4.373000144958496)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1
InChIKey: RVNXHIJHKQRNBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): CN1CCN(c2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)CC1
InChIKey: ADJQLRFQADUNLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.47, ALogP 3.11, HBA 5, HBD 0, PSA 35.5, QED 0.73
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-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 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  4140 nM (pChEMBL 5.382999897003174)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  40640 nM (pChEMBL 4.390999794006348)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-UHFFFAOYSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-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  13620 nM (pChEMBL 4.866000175476074)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-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 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-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  38140 nM (pChEMBL 4.419000148773193)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  18840 nM (pChEMBL 4.724999904632568)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-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 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-7: Cysteine. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3826 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47