lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIKey: KBKQMCLGYZGULC-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 479.63, ALogP 5.29, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cl.c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: SCZMQEZDDNILIM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=C1CNC(=S)N1c1nc2ccccc2s1
InChIKey: FKMKLSCQOTYBTC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.32, ALogP 1.52, HBA 4, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: VIQQIQFUDXHHSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.42, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1
InChIKey: HHOPVSZQHKCIQE-MOSHPQCFSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  519 nM (pChEMBL 6.284999847412109)
Descriptors: MW 461.5, ALogP 4.16, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1
InChIKey: QMLBYZIEHLGHNP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1O
InChIKey: XJFIZXJHVSKWAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.36, ALogP 3.56, HBA 5, HBD 4, PSA 94.48, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C#Cc1ccccc1
InChIKey: PDGWLXMAHRVODU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 3.02, HBA 4, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: HDMQZNJNKFOYBR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.54, ALogP 1.92, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(c3oc(Cc4ccccc4)nc3C#N)CC2)cc1
InChIKey: PXIVYMIYNRGXDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 3.47, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): COCCNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: VETFLZQPBBYFLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 2.96, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: AGWFGPCZMMBBOZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89061 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.46, ALogP 4.64, HBA 6, HBD 2, PSA 89.8, QED 0.57
Compound (SMILES): CCc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])c1
InChIKey: SHKMCRAYGUCKFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.36, ALogP 2.49, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIKey: AEVYLJIUBXCPPJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.24, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccc(-c5ccccc5)cc4)C3)CC2)cc1
InChIKey: TZRLCOZURXMILY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 5.89, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
InChIKey: AADVNQLYBAPSEP-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 379.49, ALogP 3.1, HBA 9, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): N=c1c2c(ncn1CCN1CCOCC1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: JQHNFXIODXZHQN-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 438.53, ALogP 4.13, HBA 6, HBD 1, PSA 63.37, QED 0.46
Compound (SMILES): Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c1
InChIKey: SVROXXYUUPPUDJ-QPJJXVBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.35, ALogP 3.76, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccccc2O)c2ccccc12
InChIKey: SCYDQYGPLMLJPQ-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  24462 nM (pChEMBL 4.611999988555908)
Descriptors: MW 280.29, ALogP 3.38, HBA 4, HBD 3, PSA 103.83, QED 0.63
Compound (SMILES): Clc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)cn1
InChIKey: TVSNVPGPFGAKPT-JQWIXIFHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: MLWPYFCQQKEUSC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 5649.8 nM (pChEMBL 5.25)
Descriptors: MW 351.39, ALogP 4.24, HBA 6, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc2ccccc2c1
InChIKey: JQKWSZUEWWONDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 5.33, HBA 6, HBD 0, PSA 73.1, QED 0.2
Compound (SMILES): NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: VKKAQVCKUDHOFN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.45, ALogP 3.28, HBA 7, HBD 1, PSA 91.12, QED 0.42
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: JFZSNQORJMPSMV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2nccs2)c1=O
InChIKey: UQIGCJCBICLMIX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.32, ALogP 2.24, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CCCCc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: MLSSEIYJTVDKTK-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 234.25, ALogP 2.55, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): COc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BYWUJRKZXJZLPA-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 513.63, ALogP 6.49, HBA 6, HBD 0, PSA 61.14, QED 0.24
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1)C(=O)NCCCn1ccnc1
InChIKey: GEMXUXXEQCLENO-DIBXZPPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.62, ALogP 5.43, HBA 7, HBD 1, PSA 97.76, QED 0.14
Compound (SMILES): COc1cccc(N2CCN(C(S)=NCCc3ccccc3)CC2)c1
InChIKey: VAIJTZCAWOLCST-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 355.51, ALogP 3.35, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1O
InChIKey: VKWUUXGXNAKUIZ-DNKAYRMDSA-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 = 55750 nM (pChEMBL 4.25)
Descriptors: MW 408.46, ALogP 1.8, HBA 8, HBD 2, PSA 132.48, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c(C)c1
InChIKey: DDALGAKVBMXHDG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 484.58, ALogP 4.24, HBA 7, HBD 1, PSA 108.93, QED 0.39
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: WFUUCQSSCJSJDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.52, HBA 6, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cccc(O)c2OC)cc1O
InChIKey: VZMSCIKIANDZNI-OAMUUVBCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YTYAAHOPRAVKJV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3607 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.84, ALogP 4.27, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCN(CCCNc1[nH]cnc2ncnc1-2)c1cccc(C)c1
InChIKey: JVTCKOKKQHNTRM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.41, ALogP 2.94, HBA 5, HBD 2, PSA 69.73, QED 0.66
Compound (SMILES): Cc1ccc(N=C(S)NNC(=O)c2ccccc2O)c(C)c1
InChIKey: GDECUEKBKQJNIF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.4, ALogP 2.86, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1Oc1ccccc1Br
InChIKey: USFJVBRAPROLHJ-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 430.3, ALogP 4.96, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): CC(=O)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: APZLKWCDZAPTTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.33, ALogP 3.36, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIKey: SRRXZDLALXNSBQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.26, ALogP 2.76, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=S(=O)(Nc1nc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1
InChIKey: RJGXMYNAKHGAOL-UHFFFAOYSA-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 = 66760 nM (pChEMBL 4.170000076293945)
Descriptors: MW 377.81, ALogP 2.86, HBA 6, HBD 1, PSA 90.41, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1
InChIKey: BAJRXUAYQOHELU-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 457.55, ALogP 3.73, HBA 8, HBD 0, PSA 82.89, QED 0.52
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2ccccc2Cl)c1
InChIKey: DBNXUUKMCWJITD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3516 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCOCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: JJWZKSJVEJRTAA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.53, ALogP 2.71, HBA 8, HBD 3, PSA 122.54, QED 0.23
Compound (SMILES): COc1c(O)ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-]
InChIKey: XGWZHVFLPYFERU-DHZHZOJOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.31, ALogP 3.25, HBA 6, HBD 2, PSA 125.07, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc3c(O)cccc23)cc1
InChIKey: RZDHDCQAMLJYTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.36, ALogP 3.62, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): COc1cnc(SCc2ccc(Cl)cc2)nc1Cl
InChIKey: HVNCKXYPDAMYRC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.2, ALogP 4.08, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PHTANEZCZKUQCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.15, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)c2ccccc12
InChIKey: DFUSOVKMCNZCRI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.8, ALogP 5.15, HBA 5, HBD 0, PSA 57.13, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccnc1
InChIKey: RWFVCXGZUUADHP-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1OC
InChIKey: FJVNOLHYQKQRKL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.37, ALogP 3.67, HBA 6, HBD 1, PSA 73.59, QED 0.77
Compound (SMILES): C[N+]1=C(/C=C/Nc2ccccc2Cl)C(C)(C)c2ccccc21.[I-]
InChIKey: UQOHODGLRUHUBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.84, ALogP 4.97, HBA 1, HBD 1, PSA 15.04, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1
InChIKey: ANFNVNCLPDJCHR-QNGOZBTKSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19443 nM (pChEMBL 4.710000038146973)
Descriptors: MW 472.37, ALogP 4.7, HBA 4, HBD 2, PSA 74.58, QED 0.47
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12
InChIKey: NLXRCLZMANQSNK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.38, ALogP 2.51, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)CC1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1
InChIKey: RSRQXZAPJUVSAR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.47, ALogP 3.75, HBA 7, HBD 0, PSA 94.76, QED 0.53
Compound (SMILES): O=C(NC(=O)c1ccccc1)NC1(C(F)(F)F)OCCO1
InChIKey: FLLOXTTZHFMBTB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.22, ALogP 1.39, HBA 4, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1
InChIKey: OPWXWFJKRMDGEA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.6, ALogP 6.22, HBA 3, HBD 2, PSA 53.43, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1
InChIKey: ZPIHPNXIWYOBCV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.47, HBA 5, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1
InChIKey: AUFODJJUERTEJJ-PHUAOCSASA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  32900 nM (pChEMBL 4.482999801635742)
Descriptors: MW 314.34, ALogP 3.59, HBA 4, HBD 2, PSA 64.39, QED 0.83
Compound (SMILES): O=C(N=NC1=C(O)c2cccc3cccc1c23)c1ccc(O)cc1
InChIKey: PKZMVMBJLHLJTG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.32, ALogP 4.54, HBA 4, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIKey: QGEPNMGVLCARHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.33, ALogP 4.87, HBA 3, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1
InChIKey: VPOQOXJAOXLUEX-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 = 2221.6 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.4, ALogP 2.36, HBA 7, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCC2CC2)N1C(=O)c1ccccc1
InChIKey: IFCADGHBSJLEFU-KOSHJBKYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.48, ALogP 3.59, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1
InChIKey: LFLRBVHIFPNZAF-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.84, ALogP 3.43, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): COCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: ALPPRHXJBDIEMG-VAWYXSNFSA-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 278.36, ALogP 3.85, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccco2)cc1
InChIKey: GJKGCXZEAOSWEI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.46, ALogP 4.5, HBA 6, HBD 0, PSA 53.08, QED 0.63
Compound (SMILES): CCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: JGIGZTAAWPLQIT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 3.05, HBA 7, HBD 0, PSA 88.34, QED 0.68
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccccc1F
InChIKey: MYMONVUDPHNFKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 3.63, HBA 5, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KQXHMDSINZTSAB-PWVUHJLOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 491.52, ALogP 2.41, HBA 11, HBD 0, PSA 127.32, QED 0.42
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)CCC2
InChIKey: TYSSBBZEFZAMIO-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 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 270.31, ALogP 3.96, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(CCC#N)c3n2)cc1
InChIKey: SXNQEJNPHXRQAH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.34, ALogP 2.21, HBA 8, HBD 0, PSA 102.92, QED 0.7
Compound (SMILES): CCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: QKZFYEVZPUJYCE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 3.31, HBA 5, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])s1
InChIKey: OIWXYXFBRDMAIX-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 401.47, ALogP 4.23, HBA 8, HBD 2, PSA 110.05, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: LBYHOTOASGUSHO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.33, ALogP 2.73, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSc2nnc(-c3[nH]nc4ccccc34)o2)cc1
InChIKey: MMLVCVOQPCJIST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.5, ALogP 4.64, HBA 6, HBD 2, PSA 96.7, QED 0.47
Compound (SMILES): COc1ccc(-c2ncc3ccccn23)cc1OC.O=C(O)C(=O)O
InChIKey: WFPIMVIAEWNUKX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1
InChIKey: JSCPBZUPOHJELQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.53, ALogP 1.27, HBA 10, HBD 2, PSA 122.75, QED 0.45
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c(OC)c1
InChIKey: ZXWJMCLPUAIGTC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 3.5, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cncnc32)c1
InChIKey: XUVPUZLDMHOJHP-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.4, ALogP 2.97, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1
InChIKey: CVZFFZHFVQCDHQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.38, ALogP 2.71, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2cccnc2)c1
InChIKey: AUJHEQBNKAPLBK-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 393.58, ALogP 5.51, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: SGWUFYKTXJKGDW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92455 nM (pChEMBL 4.033999919891357)
Descriptors: MW 321.34, ALogP 3.88, HBA 4, HBD 2, PSA 80.15, QED 0.6
Compound (SMILES): O=C(O)CC(Sc1nnc(S)s1)C(=O)O
InChIKey: YUMSRJNRCPVTBZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.32, ALogP 0.85, HBA 7, HBD 3, PSA 100.38, QED 0.54
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIKey: VAMMCJXAOIUTKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.51, ALogP 4.7, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: APOMKGGHRZWUJF-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.42, ALogP 0.94, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): COCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: ZOJPIICMQQPHGR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 2.82, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: IAZAQUKGVSFWPC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 351.38, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C
InChIKey: VSYJCUXGMJTFQR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 2.15, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1
InChIKey: FECDVRABVBIPFJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 3.84, HBA 4, HBD 2, PSA 80.57, QED 0.65
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: AJGYXMZHCDLQBQ-MRXNPFEDSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 379.46, ALogP 2.58, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CC1CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIKey: FMYGVUPLTUXIEH-QBFSEMIESA-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  59560 nM (pChEMBL 4.224999904632568)
Descriptors: MW 328.39, ALogP 3.01, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCCn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: SJPFTTCJWPDAIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 4.51, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1
InChIKey: WALXGHRVOIQSGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.58, ALogP 4.07, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)Nc1ccccc1Cl
InChIKey: UFCDNJNUFSDLNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.69, ALogP 3.25, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1
InChIKey: PZTJXZRLZPUTPC-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.38, ALogP 2.09, HBA 7, HBD 0, PSA 80.46, QED 0.54