lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: JSIUIRIMMQFPTA-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 489.92, ALogP 4.98, HBA 6, HBD 0, PSA 96.9, QED 0.23
Compound (SMILES): COc1cc(NC(S)=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC
InChIKey: BGZZNKOWUSOPRR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.57, ALogP 2.76, HBA 7, HBD 2, PSA 98.69, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1
InChIKey: ZZYOJZSBDYNRFZ-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 335.39, ALogP 0.51, HBA 6, HBD 1, PSA 97.19, QED 0.88
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCCCC1
InChIKey: AKRAWXRDCDFPFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.5, ALogP 2.85, HBA 8, HBD 1, PSA 89.19, QED 0.69
Compound (SMILES): COc1cccc(-n2c(-c3ccccc3)cnc2S)c1
InChIKey: MGRPQDYHNRJIHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): CCNc1ccccc1CP(=O)(c1ccccc1)c1ccccc1O
InChIKey: IRSZJQSWKITYOA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.39, ALogP 4.34, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1
InChIKey: YQUYFZNCCDXANN-SFHVURJKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.45, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)nc1
InChIKey: MFHQCJZFAVCQTC-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 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5N=C(C)SC5=NC4=O)cc3)nc2s1
InChIKey: TWNBCGPHQFRFOW-HINGXDCCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.55, ALogP 2.93, HBA 10, HBD 1, PSA 125.37, QED 0.56
Compound (SMILES): COc1ccc(-n2cnnc2SC(C)c2nc(O)c3c(C)c(C)sc3n2)cc1
InChIKey: HUKKCFAPUOUOIK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.53, ALogP 4.46, HBA 9, HBD 1, PSA 85.95, QED 0.48
Compound (SMILES): O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
InChIKey: PWPJGUXAGUPAHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 511.15, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3Cl)c2)c2ccccc12
InChIKey: HSPVPGLPNVPELQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.98, ALogP 6.2, HBA 5, HBD 1, PSA 67.35, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: OKDQSIDHIDNLLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2
InChIKey: OKXGDCPPSJAKPN-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 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: NDCXQFXHUZSBIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.71, ALogP 2.24, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): O=C(O)CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: GHVAFTZKRDDKEC-FMIVXFBMSA-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 388.83, ALogP 5.26, HBA 5, HBD 1, PSA 93.33, QED 0.46
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc(OC)c1OC
InChIKey: YMTXMQBCTYFQOI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.48, ALogP 5.04, HBA 6, HBD 0, PSA 75.24, QED 0.29
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3s2)CC1
InChIKey: HGNATFYYPPTOPR-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 434.61, ALogP 4.49, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): Clc1ccc(SCc2cc(-c3ccccc3)no2)cc1
InChIKey: XIOYZAUVDJKWCL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.8, ALogP 5.29, HBA 3, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C
InChIKey: NRVIMSKJZVVRFD-SXGWCWSVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.81, ALogP 3.39, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12.O
InChIKey: DYTMAFRDNSXDGM-WOYDFFIASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): COCCN1CC(=O)N(c2cccc(C)c2C)C(c2ccc(Cl)cc2)C1=O
InChIKey: YLOYIIKMIOEYKE-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 386.88, ALogP 3.52, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1ccccc1
InChIKey: MMGHBKRCUCRVNT-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 424.57, ALogP 3.81, HBA 6, HBD 1, PSA 53.5, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)cc1
InChIKey: BJKZIQSCVRQXDL-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 395.51, ALogP 4.97, HBA 6, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UONPIBNFNBROTL-NRFANRHFSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 21504 nM (pChEMBL 4.670000076293945)
Descriptors: MW 419.91, ALogP 5, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): CCCOC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: GZGDKWSUKCDQKU-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 261.28, ALogP 2.14, HBA 5, HBD 2, PSA 79.65, QED 0.82
Compound (SMILES): CS(=O)(=O)/C(C#N)=C\c1cnc(S(=O)(=O)c2ccccc2)s1
InChIKey: NJQVLZGGPVRKEO-GHXNOFRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.43, ALogP 1.88, HBA 7, HBD 0, PSA 104.96, QED 0.78
Compound (SMILES): CCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1
InChIKey: ZXZVWAIFXMVYPV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.6, ALogP 4.89, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: DOYOMWGGFUTYAT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.35, ALogP 3.31, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NBSRUZQXRUNPNY-NXVVXOECSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1
InChIKey: FYCKFNSMDWLAEQ-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.21, ALogP 2.88, HBA 5, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1
InChIKey: PUEDVHMLVSIAOO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.74, ALogP 4.46, HBA 4, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: MAQBVAPOWAFDSU-QQCUFOOUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.01, ALogP 7.51, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): Brc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12
InChIKey: OWDOJAVQYXWKJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.31, ALogP 4.39, HBA 4, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(O)n3n2)c1
InChIKey: NOTLTESZMFZPEP-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.35, ALogP 4.08, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: CZDQOFPOXWJVGF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.7, ALogP 2.04, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Cc1occc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: XCBYXSKHHFELCN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 291.18, ALogP 3.54, HBA 2, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]
InChIKey: YRPLTHBJMGSMKH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 204.19, ALogP 1.69, HBA 3, HBD 0, PSA 70.08, QED 0.31
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3sccc3n2C)c1
InChIKey: DGXBSDSNXBUMHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.38, ALogP 3.51, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12
InChIKey: HDRBWCRNQYRTJM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 2.24, HBA 5, HBD 1, PSA 88.12, QED 0.92
Compound (SMILES): CCNc1ccc2c(Cl)cc(=O)oc2c1
InChIKey: OHVFDYQBAHVHMB-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 223.66, ALogP 2.88, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CN(C)CCCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2
InChIKey: XKIJFVOBHVZJJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.52, ALogP 4.75, HBA 5, HBD 1, PSA 54.14, QED 0.45
Compound (SMILES): COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)c1
InChIKey: KZECSTGGOLYZLL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.51, ALogP 2.88, HBA 7, HBD 0, PSA 73.66, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1Nc1ccccc1
InChIKey: ROBWRXZIHLSQPY-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 374.44, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIKey: INCCZBKYRPVEAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.26, ALogP 0.41, HBA 6, HBD 2, PSA 121.65, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1
InChIKey: CMXUKKOQMOIOGB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.32, ALogP 3.88, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)/C=C/c4ccccc4)CC3)nc2s1
InChIKey: AEBOQUBPSCTQJF-VAWYXSNFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.59, ALogP 3.48, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1
InChIKey: YXHFUHKQZRKBOM-LGMDPLHJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.5, ALogP 4.3, HBA 5, HBD 1, PSA 70.71, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIKey: SXXIAENMNTXNEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.45, ALogP 3.28, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1
InChIKey: DXBPSDRBNDZPRI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.8, ALogP 4.89, HBA 5, HBD 0, PSA 70.19, QED 0.37
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Cl)cc2)N1CCc1ccccc1
InChIKey: JEJRMWYVHAWWRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.91, ALogP 5.22, HBA 3, HBD 2, PSA 69.22, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2COc3ccc(OC)cc3C2)c(C)c1
InChIKey: ULJUBIMWKICAAJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.48, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: DOBKNKLFXUBAOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.57, ALogP 3.97, HBA 5, HBD 1, PSA 79.62, QED 0.46
Compound (SMILES): CCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIKey: POCDQCMIQGKBBQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.31, ALogP 3.45, HBA 5, HBD 0, PSA 70.83, QED 0.42
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCN(Cc2ccccc2)CC1
InChIKey: XUUIPOIEZCJKRG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.54, ALogP 3.96, HBA 6, HBD 1, PSA 49.33, QED 0.4
Compound (SMILES): CC1C(=O)CC(c2ccco2)N2C(=O)C3C(C(=O)O)C4C=CC3(O4)C12
InChIKey: RQULTYIEQUNDLH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.34, ALogP 1.16, HBA 5, HBD 1, PSA 97.05, QED 0.81
Compound (SMILES): Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc2c(c1=O)SCC2
InChIKey: WASVXPAQZSAWDU-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 335.41, ALogP 2.63, HBA 7, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4C(F)(F)F)cc3c2C1
InChIKey: RQGXSOAOOLBVLN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.47, ALogP 5.02, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)c1
InChIKey: SPFCYRLNZYUMOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.41, ALogP 2.8, HBA 7, HBD 1, PSA 68.1, QED 0.78
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: FIKWSGWOHBBYHB-VPWDEIAASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.35, ALogP 0.45, HBA 5, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1
InChIKey: LNHJFEXNYMWPIR-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 280.38, ALogP 3.48, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3ccc(Br)cc3)nc2N)cc1
InChIKey: TXXLUFIXKKNSKM-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 506.45, ALogP 4.54, HBA 7, HBD 3, PSA 100.35, QED 0.41
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: NIRJFBXWESODKG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.54, ALogP 2.56, HBA 6, HBD 2, PSA 125.01, QED 0.63
Compound (SMILES): COC(=O)CSC1=NS(=O)(=O)c2ccccc21
InChIKey: AJCJFCAMKAYRGQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 1.04, HBA 5, HBD 0, PSA 72.8, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZLUGVWADQQLGMY-WJDWOHSUSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 439.47, ALogP 4.9, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: RLKOVNJIRIEOQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 4.44, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): O=C1CCCC=C1[C@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1
InChIKey: REDRSNYMDWYJDJ-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.31, ALogP 5.29, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RLUYKZDBKUSVIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.02, ALogP 3.99, HBA 8, HBD 0, PSA 71.58, QED 0.41
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nn[nH]n2)o1
InChIKey: LYWIZGSMQODGRB-SNAWJCMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.2, ALogP 0.75, HBA 5, HBD 2, PSA 96.7, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccccc1
InChIKey: XFUVBHSAVQVDEC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.35, ALogP 2.25, HBA 5, HBD 0, PSA 69.67, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCn2c3ccccc3c(=O)c3ccccc32)c1
InChIKey: LSTZHFLRJWWTTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.48, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21
InChIKey: DMRGVPCDWVAXHY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.43, ALogP 3.69, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21
InChIKey: LFTPDBVYGVQRJS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.81, ALogP 4.39, HBA 4, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)CC1
InChIKey: PVSSXSWACOFACA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.45, ALogP 3.43, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)OC)sc2c1CCC2
InChIKey: QSNOFQKVGKRDJK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.32, ALogP 2.59, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccccc1)OC1CC(O)C2(O)C=CO[C@@H](OC3OC(CO)C(O)C(O)C3O)C12
InChIKey: MIJZLCBQIPIUJI-OEOCXDNJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.47, ALogP -1.59, HBA 11, HBD 6, PSA 175.37, QED 0.2
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1
InChIKey: VPPNUFHSQFKKQN-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 2.49, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): Cc1ccc(C(C)C)c(Oc2nnnn2-c2ccccc2)c1
InChIKey: HSFLFTOBIAVHCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.36, ALogP 3.89, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): NC(=NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: JCNBXSCMTYCJSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 1.4, HBA 6, HBD 1, PSA 120.71, QED 0.29
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccco4)C(=O)N23)cc1
InChIKey: LTDJOUXXLQRJML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.57, ALogP 4.58, HBA 6, HBD 1, PSA 87.27, QED 0.55
Compound (SMILES): Cn1c(S)nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1
InChIKey: UCICTXASSIZLEY-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 393.42, ALogP 4.46, HBA 7, HBD 1, PSA 56.49, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1
InChIKey: LXAYWXHBTYQZBJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.53, ALogP 2.71, HBA 8, HBD 0, PSA 87.83, QED 0.59
Compound (SMILES): O=C(CSc1c2c(nc3ccccc13)CCC2)N1CCCC1
InChIKey: GGSIUOLGBXSBBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.44, ALogP 3.44, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: IABSIEFWRINYHB-QGOAFFKASA-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 406.39, ALogP 3.4, HBA 5, HBD 3, PSA 117.87, QED 0.52
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: FXMHWKWMNOTNCX-URPPPXHTSA-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 574.75, ALogP 7.83, HBA 3, HBD 2, PSA 75.27, QED 0.19
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1
InChIKey: PYYBFWHCEUTYRO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 2.92, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIKey: FALMKKZFHGDVIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.4, ALogP 2.78, HBA 7, HBD 2, PSA 104.29, QED 0.56
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: LHOGNGVYBQEXRM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.61, ALogP 5.13, HBA 5, HBD 1, PSA 67.87, QED 0.53