lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): I.NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: GBEVDBYWBHNLOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.49, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)cc1
InChIKey: PJEJRCVIMHBDHA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.4, ALogP 2.29, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1
InChIKey: JGQGCDRSYLUANL-UKKRHICBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 232.28, ALogP -0.22, HBA 5, HBD 3, PSA 79.15, QED 0.61
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCN1CCCc2ccccc21
InChIKey: IJSHMKVSNBNWEO-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 424.52, ALogP 2.09, HBA 4, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): COc1cc(C(=O)O/N=C(\N)c2ccncc2)cc(OC)c1OC
InChIKey: HLHWFRAOSSKVMM-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 331.33, ALogP 1.58, HBA 7, HBD 1, PSA 105.26, QED 0.37
Compound (SMILES): O=C(Cc1noc2ccccc12)Nc1ccccn1
InChIKey: KSRURYIPXQWAMA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 253.26, ALogP 2.4, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1
InChIKey: ZPYRNJDYCDSVDN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 3.02, HBA 6, HBD 2, PSA 77.99, QED 0.78
Compound (SMILES): CCOc1cnc(-c2ccc(Cl)cc2)o1
InChIKey: IANCZQXGGKBOTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.66, ALogP 3.39, HBA 3, HBD 0, PSA 35.26, QED 0.8
Compound (SMILES): CN(C)c1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1
InChIKey: CPIPUGKYUMUGFT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.46, ALogP 4.47, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): COc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: YUDZGTCHSGKBDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.4, ALogP 2.66, HBA 6, HBD 1, PSA 78.38, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIKey: NZICPCXMVLOVQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.34, ALogP 1.91, HBA 7, HBD 2, PSA 110.29, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)C(C)n2cc([N+](=O)[O-])cn2)c2ccccc2n1
InChIKey: CHKOUDPIGODPOW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.36, ALogP 2.53, HBA 6, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2C
InChIKey: LFKKKEGFLPYINL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.58, ALogP 2.23, HBA 7, HBD 1, PSA 96.77, QED 0.57
Compound (SMILES): Cc1ccc(C)c(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIKey: YSXJTGSBGXTTIW-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 499.57, ALogP 3.69, HBA 8, HBD 1, PSA 104.74, QED 0.32
Compound (SMILES): CC1(C(=O)O)C2C=CC(C2)C1C(=O)NNC(=O)Cc1ccccc1
InChIKey: PABRTHCETSBUHF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.37, ALogP 1.29, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: FBCBZJJWHGLZJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.48, ALogP 2.03, HBA 8, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): CC1CN(C(=S)SCC(=O)c2ccccc2)CC(C)O1
InChIKey: XHCRBCJFUHNONY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.46, ALogP 3, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2NS(=O)(=O)c2ccc(F)cc2)n1
InChIKey: UBYPQIFSDSVRIE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.38, ALogP 1.46, HBA 7, HBD 1, PSA 94.7, QED 0.77
Compound (SMILES): Cn1c(=O)cc(OCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: BRXTVVLVZUBSAU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.39, ALogP 1.28, HBA 6, HBD 0, PSA 70, QED 0.83
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1
InChIKey: BCTVWXASZYOYDG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.35, ALogP 0.92, HBA 10, HBD 1, PSA 129.96, QED 0.54
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O
InChIKey: UNPSSGSTPFRYEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.48, ALogP 3.03, HBA 9, HBD 1, PSA 116.95, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)o1
InChIKey: NPBZKZQBGBBPAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.32, ALogP 4.26, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): COC(=O)CCc1sc(NC2CCCCC2)nc1-c1ccc(OC)cc1
InChIKey: FLYURFLDYAXJMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 4.67, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: IYXYYOXLKGNVGP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.55, ALogP 4.32, HBA 6, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): CCOc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)cc1
InChIKey: JXFOMLGAXQNZDG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.47, ALogP 2.96, HBA 9, HBD 2, PSA 106.18, QED 0.6
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)c1OC
InChIKey: ZNDXMEJFKVDTQO-IZZDOVSWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.43, ALogP 3.19, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): CN(C)CCCNC(=O)c1cc(C(=O)C2CCCCC2)c[nH]1
InChIKey: WBTUVRCPTVQBCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.42, ALogP 2.46, HBA 3, HBD 2, PSA 65.2, QED 0.6
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): Cn1c(O)nc2c(Cl)nccc21
InChIKey: DFVLZIVAHCEZHP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 183.6, ALogP 1.33, HBA 4, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1
InChIKey: QSXRESXSXOUGAG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCN2CCOC2=O)cc1
InChIKey: ZQEPJMJEEUZWIX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.47, ALogP 0.34, HBA 6, HBD 2, PSA 100.21, QED 0.62
Compound (SMILES): CCCCCCCCNC1=NC(=O)CS1
InChIKey: DCWBBSPAQFGMAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.36, ALogP 2.57, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIKey: FHMCUTLAPLXKED-QGOAFFKASA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 21964 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.48, ALogP 3.32, HBA 5, HBD 1, PSA 91.72, QED 0.45
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: NJGAKFSWJVSLKW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.85, ALogP 2.74, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COC(CNC(=O)c1cc(C)nn1-c1ccccc1)OC
InChIKey: LJJNBPOWDPCTGK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.34, ALogP 1.53, HBA 5, HBD 1, PSA 65.38, QED 0.82
Compound (SMILES): COc1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC
InChIKey: BQUPDLHRFGGXCN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.36, ALogP 3.21, HBA 5, HBD 2, PSA 81.81, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C(=O)c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1
InChIKey: DMUYGKQUBDIZPA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 17943 nM (pChEMBL 4.75)
Descriptors: MW 409.45, ALogP 3.61, HBA 5, HBD 0, PSA 70.05, QED 0.49
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C(=O)c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1
InChIKey: DMUYGKQUBDIZPA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 17943 nM (pChEMBL 4.75)
Descriptors: MW 409.45, ALogP 3.61, HBA 5, HBD 0, PSA 70.05, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1
InChIKey: CWSMJZATCCRPAQ-POHAHGRESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.42, ALogP 3.65, HBA 6, HBD 1, PSA 55.38, QED 0.53
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIKey: DIRMVUNPEOPZFD-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 390.51, ALogP 4.74, HBA 6, HBD 0, PSA 39.15, QED 0.63
Compound (SMILES): Cc1ccc(C2N(C)c3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IEQJTPVFFBPVML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.6, HBA 4, HBD 0, PSA 34.2, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(N)cc1
InChIKey: KCOBQGBIGCVBCR-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate WMJ22)(HIV-1)
UniProt: P05866
Assay: PUBCHEM_BIOASSAY: Dose response biochemical assay to identify inhibitors of the HIV Rev - RRE RNA interaction (disruption of protein-RNA interaction). (Class of assay: confirmatory) [Related pubchem assays: 837, 704 ]
Measurement: IC50 > 79370 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.33, ALogP 3.14, HBA 5, HBD 1, PSA 83.41, QED 0.7
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl
InChIKey: NJXWZWXCHBNOOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: GCZZEBZXVDWJBN-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 = 18250 nM (pChEMBL 4.739999771118164)
Descriptors: MW 534.66, ALogP 5.33, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: OGHHRXANWYACPJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 536.1, ALogP 6.56, HBA 3, HBD 3, PSA 62.39, QED 0.23
Compound (SMILES): CCCCCCOc1ccccc1C(N)=O
InChIKey: CKSJXOVLXUMMFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: SZKXFLCVDXGWOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1
InChIKey: JRSSJVNHBFIMSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 3.82, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: JNEWRCACYCRUNG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: IRVJESCRLBTULW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1
InChIKey: ZTQXZKHEMCRFEP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC
InChIKey: FAOKGBNOHROHDV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.28, ALogP 5.03, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIKey: NDLKOZVRJISFAO-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 404.49, ALogP 4.67, HBA 6, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: VJLXCXYDRATFPQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.52, ALogP 4.68, HBA 6, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc2c1nc(NCCO)c1ccccc12
InChIKey: VSWCCNDGUZELDO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.73, ALogP 3.35, HBA 5, HBD 2, PSA 88.29, QED 0.44
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)NCc1ccco1
InChIKey: HHQFBZLIGDMFSP-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 488.95, ALogP 3.15, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O)=C\c1ccccc1
InChIKey: OMDGPBKEAHNZFQ-NEOBQEPSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.49, ALogP 3.88, HBA 5, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
InChIKey: AWTJVFKJCGRYMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.38, ALogP 3.24, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-ICUWFVKSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1
InChIKey: RBHVRUQWYXSOIH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)([O-])O)[C@H]3O)[C@@H](O)[C@H]2O)c1.[Na+]
InChIKey: RFGBSJGYGUYCBT-WSAHLLBISA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 759.48, ALogP -3, HBA 19, HBD 8, PSA 350.55, QED 0.05
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1
InChIKey: MPCXMZAALKWHSX-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 315.38, ALogP 4.68, HBA 4, HBD 0, PSA 34.2, QED 0.54
Compound (SMILES): O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1
InChIKey: GGRMGYJJBCRHKM-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.61, ALogP 5.26, HBA 3, HBD 2, PSA 68.96, QED 0.37
Compound (SMILES): COCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: QWZXDUZFUJTDIE-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 280.33, ALogP 2.73, HBA 5, HBD 1, PSA 62.35, QED 0.75
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCC1
InChIKey: SDTDBHRWDVSUGD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 1, PSA 66.57, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: DKQYEQBUEUPXIP-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 364.41, ALogP 3.76, HBA 7, HBD 1, PSA 96.17, QED 0.56
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1
InChIKey: ARFCZYBMMZZYSG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.54, ALogP 3.81, HBA 7, HBD 1, PSA 114.63, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)c2n[nH]c(S)n2)cc1
InChIKey: FQHKOFCTJHKJLZ-GDNBJRDFSA-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 415.32, ALogP 4.09, HBA 4, HBD 3, PSA 70.67, QED 0.56
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1
InChIKey: AHXPDTWKSROQHD-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 442.27, ALogP 4.72, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1nc2ccccc2s1
InChIKey: FIFSWXQWAAINEY-KAMYIIQDSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5102 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.48, ALogP 4.27, HBA 6, HBD 1, PSA 109.98, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: NLLKBEGFXZYBFX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.27, ALogP 3.5, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: NVXJZNVCLABHOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 2.45, HBA 6, HBD 2, PSA 92.94, QED 0.7
Compound (SMILES): CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1
InChIKey: QZEYXAISMQOCOQ-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 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: DWAGCURLBJQSCC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: HDFKNFUKPSYIGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: SQBIDZGSWLVWJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.68, ALogP 3.32, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(Nc4cccc(O)c4)n3)cc2c1
InChIKey: DGMUCJVEVOZWBL-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 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: ZDFGBFFUUMQLKE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 3, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1OC
InChIKey: BZCDDTCIUBUZQN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 42650 nM (pChEMBL 4.369999885559082)
Descriptors: MW 329.38, ALogP 3.91, HBA 6, HBD 2, PSA 71.81, QED 0.76
Compound (SMILES): CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC
InChIKey: ZWRAOJKPZRKLKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.53, ALogP 4.3, HBA 7, HBD 0, PSA 88.13, QED 0.14
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(O)cc2)CCC1)C(F)(F)F
InChIKey: QJCMMXJULTXAEV-CSKARUKUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.26, ALogP 3.9, HBA 3, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(CCc4ccccc4)c3n2)c1
InChIKey: YMEUSEFXSUNKGW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.42, ALogP 3.18, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: IANKKUUQOWXLNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.47, ALogP 2.97, HBA 7, HBD 1, PSA 93.65, QED 0.69
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: DVABFXXYVAIDBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.4, ALogP 5.21, HBA 7, HBD 1, PSA 107.09, QED 0.3
Compound (SMILES): CCc1ccc2nc(Nc3nc(O)cc(COC)n3)nc(C)c2c1
InChIKey: FOWJZSWMOQJOGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 2.89, HBA 7, HBD 2, PSA 93.05, QED 0.74
Compound (SMILES): O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2
InChIKey: OVJKSYILENMGJN-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 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 276.36, ALogP 3.65, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)Cc1cccs1
InChIKey: JCUFETFRAJGEOW-CMDGGOBGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.45, ALogP 2.03, HBA 4, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cccs2)s1
InChIKey: QHUNHMHRRXNTLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.35, ALogP 2.98, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIKey: ONCVVDAUQHOFQK-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 471.56, ALogP 3.38, HBA 7, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): CCCCOCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: ITUGWJLIKSGELJ-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 350.42, ALogP 4.45, HBA 6, HBD 0, PSA 65.97, QED 0.44
Compound (SMILES): CCO.Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1
InChIKey: KEFLIPWUXAASFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.41, ALogP 4.1, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
InChIKey: CLLDGZJVIZEVBU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.49, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): O=C1OC(/C(=C\Nc2ccc(F)cc2F)[N+](=O)[O-])c2ccccc21
InChIKey: PFXUTLXEJBWWDG-RIYZIHGNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.26, ALogP 3.41, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1
InChIKey: KWBKEIGMVBUGGD-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 348.41, ALogP 3.11, HBA 6, HBD 1, PSA 74.32, QED 0.76
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc(N(C)C)cc2)n1
InChIKey: ANZQRJDEQQATQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74