lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c(OC)c1
InChIKey: IETLTHBAPNUSNT-UHFFFAOYSA-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  26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 417.47, ALogP 3.33, HBA 9, HBD 3, PSA 124.7, QED 0.52
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: KUINGUYXTFMYTM-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  14795.01 nM (pChEMBL 4.829999923706055)
Descriptors: MW 419.48, ALogP 2.67, HBA 8, HBD 1, PSA 115.32, QED 0.59
Compound (SMILES): Clc1ccc(COn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: YBCUDOKBKQHJTR-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 334.81, ALogP 4.99, HBA 3, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C
InChIKey: KTTGDCQTQWQTSC-IZZDOVSWSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 324.43, ALogP 2.41, HBA 5, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: FYASEYBMRPOWCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.88, ALogP 4.57, HBA 5, HBD 0, PSA 56.57, QED 0.45
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: JVEUALCTMDNWAB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.48, ALogP 2.4, HBA 9, HBD 0, PSA 92.76, QED 0.56
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)nn2c1O
InChIKey: KJAAQUSGNQCBLO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.33, ALogP 1.53, HBA 8, HBD 1, PSA 98.84, QED 0.73
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
InChIKey: YEYSLRQBMXNGCW-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 303.15, ALogP 2.01, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3o2)cc1F
InChIKey: ANARPTWYEYUFMO-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 242.25, ALogP 4.02, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1
InChIKey: XRCYDXSFQHJZGX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.3, ALogP 3.62, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): OCCOCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: XEQIIUKONKYJGJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 1.24, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): Fc1ccc(N=C(S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIKey: VENVMYXONUZHIS-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 382.75, ALogP 4.57, HBA 3, HBD 3, PSA 49.31, QED 0.24
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: QEXWIBSUYZXMOH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.49, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1
InChIKey: JOEFLFBYWXCHIZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.32, ALogP 4.37, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HQQPWBLJSLTCET-OQKWZONESA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 12060 nM (pChEMBL 4.920000076293945)
Descriptors: MW 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc3ccccc13)oc1ccccc12
InChIKey: HNEJUHOFYMZIQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.49, ALogP 6.78, HBA 3, HBD 2, PSA 46.76, QED 0.2
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: JWBZDJHUHBRAOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.32, ALogP 3.46, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: BUMOHRRBGZQJGJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.35, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2
InChIKey: CUIMFHYVLPETHK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.3, ALogP 3.16, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: ZVCDBHMUIAEATN-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 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1
InChIKey: IVCIQZKVLKGZAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.41, HBA 4, HBD 1, PSA 45.91, QED 0.86
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Cl)cc3)nn2c1=O
InChIKey: BJHLEFAVVHWIGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 3.47, HBA 8, HBD 0, PSA 77.22, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: AOLKNRLBWWDPIN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.5, ALogP 3.62, HBA 7, HBD 3, PSA 117.2, QED 0.4
Compound (SMILES): O=C(NCC1CC1)c1ccc(Nc2nc3cc(Br)ccc3[nH]2)cc1
InChIKey: DAKQEOWIWKAJMO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.27, ALogP 4.21, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1cccc(OC)c1
InChIKey: RWASAWMTBPTLTO-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.54, ALogP 4.28, HBA 9, HBD 1, PSA 104.82, QED 0.29
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl
InChIKey: FAXHQRQOBHCUOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.21, ALogP 3.14, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc2ccccc12
InChIKey: VJVRYOOYEZERJD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.37, ALogP 2.75, HBA 5, HBD 1, PSA 83.41, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIKey: HDNNRQLNHYRTLN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 3.26, HBA 6, HBD 1, PSA 82.43, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc3c(NC(C)C)ncnc32)c1
InChIKey: WGUYVOQCYFUOHH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.34, ALogP 2.94, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cccs1
InChIKey: WSGOCFLUKRWZNV-XFFZJAGNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.38, ALogP 2.17, HBA 5, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1
InChIKey: YZQBEHJFOUBTLN-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 348.43, ALogP 4.33, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1C
InChIKey: MHUJEWLSKBMXEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QIWDJKHFOOVEES-HMMYKYKNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.43, ALogP 4.5, HBA 3, HBD 2, PSA 82.27, QED 0.39
Compound (SMILES): CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: KGRLDYGGTKVEPY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.46, ALogP 3.26, HBA 9, HBD 1, PSA 109.33, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ARTRGOPQCSIMHO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.41, ALogP 4.3, HBA 5, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CCCCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: IYQITTVEGOFIOT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.35, ALogP 2.1, HBA 6, HBD 1, PSA 113.52, QED 0.85
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1cc(Cl)cc(Cl)c1
InChIKey: YFHQSOONYZEOJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): COc1ccc(C)cc1NCc1cccc(OC)c1OC
InChIKey: LFLKZNKGJNABER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1N
InChIKey: RGMBRQQTDUXHPX-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 507.02, ALogP 6.55, HBA 6, HBD 4, PSA 105.48, QED 0.23
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1C
InChIKey: YHVQQQWCCMOXII-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  37623 nM (pChEMBL 4.425000190734863)
Descriptors: MW 311.34, ALogP 2.56, HBA 5, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): CCCCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: SCYCBLSAQGJWEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 3.63, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1
InChIKey: MSWFSMGEZVGEBQ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 449.46, ALogP 4.08, HBA 7, HBD 1, PSA 98.44, QED 0.52
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12
InChIKey: ITYGYRHLKWYXFV-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.34, ALogP 2.32, HBA 8, HBD 0, PSA 78.09, QED 0.58
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: TUELXDWAUCCNCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 3.72, HBA 5, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): c1cc2c(cc1-c1cnc3n1CCC3)OCCO2
InChIKey: KTMZVNFEULYZQH-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 = 3549 nM (pChEMBL 5.449999809265137)
Descriptors: MW 242.28, ALogP 2.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: PJMJPLPCWSRRDH-AATRIKPKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.26, ALogP 4.15, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1
InChIKey: DZUYFLJEVDDPOT-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 366.44, ALogP 3.94, HBA 6, HBD 0, PSA 61.31, QED 0.39
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1
InChIKey: WDKFTCRFTLQEFF-LDADJPATSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIKey: ZZXFMSSBEKQTJB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.35, ALogP 5.33, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12
InChIKey: KLMULHKUMZKNJD-WZVUWSIYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.28, ALogP 1, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: ZDHZJUSCIZSHGD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.57, ALogP 2.92, HBA 7, HBD 1, PSA 114.9, QED 0.5
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: KPVVUCIVCZMKDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.48, ALogP 3.61, HBA 8, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): COc1ccc(NC(C)c2cc(Cl)ccc2O)cc1
InChIKey: YIHPEXVAQUNNMG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.75, ALogP 4.23, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: LSJAFGPDIQTRTL-QUDUTFMFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.45, ALogP 4.97, HBA 3, HBD 0, PSA 42.85, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)c3ccc(OCC(C)C)c(OC)c3)o2)cc1
InChIKey: OLMOQRUABDEHPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 4.43, HBA 7, HBD 1, PSA 95.71, QED 0.56
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: KJMOHDCVJVVFRG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 516.66, ALogP 5, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: DIHPUTLWMMEPHF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: BKAPQHUNEAUVSH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.35, ALogP 2.72, HBA 7, HBD 0, PSA 87.47, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1cccs1
InChIKey: UCYHXGMPKXJAMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.35, ALogP 5.21, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: HWTCVZYAXNBPHR-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3268 nM (pChEMBL 5.486000061035156)
Descriptors: MW 441.95, ALogP 2.93, HBA 9, HBD 1, PSA 114.8, QED 0.35
Compound (SMILES): CCO.Oc1nc(NN=C(S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: UNWJKJNOQDAIQC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 445.59, ALogP 5.01, HBA 5, HBD 4, PSA 82.43, QED 0.2
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccccc1
InChIKey: ISEANBIBPVJLEN-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.34, ALogP 4.71, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QVZQFHHACGJXKD-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.41, ALogP 2.92, HBA 6, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCOCCCN=C(S)NCCNc1nc2c(C)cccc2cc1C#N
InChIKey: WDSURKQHPYEBAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.51, ALogP 3.13, HBA 5, HBD 3, PSA 82.33, QED 0.27
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)s1
InChIKey: OPEQEOXHMJDSKO-CMDGGOBGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.42, ALogP 3.79, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIKey: QWMXMGMTHNMWGS-GOTSBHOMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 > 49220 nM (pChEMBL 4.308000087738037)
Descriptors: MW 473.92, ALogP 4.11, HBA 7, HBD 0, PSA 82.87, QED 0.42
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCOCC3)c(O)c2c1
InChIKey: FDOYZIRBMRGKPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.51, ALogP 2.63, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1
InChIKey: NSSOBMWFLJIESG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.48, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)N(C)Cc3ccco3)c(O)c2c1
InChIKey: XYENWAXMXSMTPB-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 451.5, ALogP 3.91, HBA 6, HBD 2, PSA 112.74, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(NC(=O)Nc2ccccc2)sc1Br
InChIKey: VCXWHNGUUKWUFA-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 = 6297 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.27, ALogP 4.85, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12
InChIKey: VGSICGDXYTZNMG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.36, ALogP 3.02, HBA 5, HBD 0, PSA 37.83, QED 0.85
Compound (SMILES): CC(C)(CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: QMUXASORLUENRK-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.28, ALogP 4, HBA 6, HBD 2, PSA 144.48, QED 0.44
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1
InChIKey: WSAOVHLGDPNTQY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.35, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): O=C(Nc1nnc(C2CCCO2)s1)c1cccs1
InChIKey: FBJGAVUWYMPHHL-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  98826 nM (pChEMBL 4.005000114440918)
Descriptors: MW 281.36, ALogP 2.7, HBA 6, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1
InChIKey: QYWZMUCGXGPYQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c2ccc(F)cc2)cc1OC
InChIKey: STEDZWPRHYMDLE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.57, ALogP 5.7, HBA 7, HBD 1, PSA 93.48, QED 0.25
Compound (SMILES): CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C
InChIKey: DLLXOBHVSHDZTN-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.47, ALogP 3.41, HBA 7, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F
InChIKey: HFQHBWBLOYKBSF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.43, ALogP 4.71, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: LWKVKOWDANKBGD-NHDPSOOVSA-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 435.94, ALogP 4.77, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): CCCc1cc(-c2[nH]ncc2-c2ccc(C(=O)OCC)o2)c(O)cc1O
InChIKey: HKTSJOVFAVYHKL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.38, ALogP 3.88, HBA 6, HBD 3, PSA 108.58, QED 0.58
Compound (SMILES): CC1Cc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2S1
InChIKey: UBZLQSBXASCOTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.55, ALogP 3.33, HBA 7, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: DQWWOGMLOVWNHI-MTJSOVHGSA-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 = 4688 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.94, ALogP 4.77, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VLHQSVTXMIXZBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.51, ALogP 3.16, HBA 6, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(Cl)cc3)c2c1C
InChIKey: ZYSMPTUHBIMKRI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.92, ALogP 4.16, HBA 8, HBD 1, PSA 90.41, QED 0.56
Compound (SMILES): O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1
InChIKey: JHQPNMZKWLVODC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.39, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1
InChIKey: LXJATJNQASEKPX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.46, ALogP 3.27, HBA 6, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: PGGQXUGPYJVIRG-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 537.66, ALogP 5.1, HBA 7, HBD 1, PSA 105.67, QED 0.3
Compound (SMILES): COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: BPUDGWCIWMDOJT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.36, ALogP 3.1, HBA 6, HBD 1, PSA 89.75, QED 0.62
Compound (SMILES): Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: ZHDLUAUXYMUFKZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.38, ALogP 3.16, HBA 5, HBD 1, PSA 81.53, QED 0.86
Compound (SMILES): O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
InChIKey: YSGCOZBFQCLQTM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 34144 nM (pChEMBL 4.46999979019165)
Descriptors: MW 332.79, ALogP 1.82, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12
InChIKey: GINDUKKWVPOXHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.81, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)on2)n1
InChIKey: FVEJIAQBCVTZMO-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.46, ALogP 3.66, HBA 8, HBD 1, PSA 124.28, QED 0.48
Compound (SMILES): O=C1C2C3C=CC(CNS(=O)(=O)c4ccccc4)(O3)C2C(=O)N1c1ccc(Cl)cc1
InChIKey: YGAKRXYRDKCSCD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.9, ALogP 2.13, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CC[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2cc(C)ccc21.[I-]
InChIKey: ZMXYZOLBPVPXBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.42, ALogP 5.11, HBA 0, HBD 1, PSA 19.67, QED 0.51