lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: WKQRMUACBRBLQV-IULGZIFLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.41
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)C(C)C
InChIKey: JIFDCXSMUNDEOL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.49, ALogP 3.48, HBA 5, HBD 3, PSA 79.46, QED 0.7
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21
InChIKey: CISJJIPWRRRGMU-AUWJEWJLSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 256.23, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1nc(Cl)c2c(n1)N=C1CCCC(O)=C1O2
InChIKey: MYTOLHZHWGXCTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.67, ALogP 2.86, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): Cc1[nH]c2ccc(C(=O)O)cc2c1C
InChIKey: KHJGIMZYCBPOBG-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 189.21, ALogP 2.48, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4cnn(-c5ccccc5)c4n3)nc2c1
InChIKey: MAPHDTVMNKDWJS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.46, ALogP 4, HBA 7, HBD 2, PSA 92.51, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC
InChIKey: WCKGYMPKJATUOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.57, ALogP 4.91, HBA 6, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: QRGCPFMYXJEQPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.35, ALogP 2.6, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(S)=NCc4cccs4)ccc3n2)CC1
InChIKey: VICOGONLSDWDJI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10028.04 nM (pChEMBL 5)
Descriptors: MW 425.63, ALogP 4.64, HBA 5, HBD 2, PSA 43.76, QED 0.35
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1
InChIKey: BGTXIUOFFXCHPS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 510.01, ALogP 2.48, HBA 7, HBD 1, PSA 97.41, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: SOILFRHKZKUHRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.44, ALogP 2.97, HBA 5, HBD 0, PSA 69.93, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: OJCXSGPDWPJTMT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(OC(F)F)cc1
InChIKey: VATLFRMTHALRQT-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 279.24, ALogP 3.73, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CN(C)C)oc2cc(CN(C)C)c(O)c(CSc3ccccc3)c12.Cl
InChIKey: NNUYBFPIHMRKPG-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 442.58, ALogP 4.73, HBA 7, HBD 1, PSA 66.15, QED 0.38
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: HUOKONIPNSYRAG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.41, ALogP 2.26, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): CC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(O)nc2c1[N+](=O)[O-]
InChIKey: FEIFDAYRICNYMG-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 281.18, ALogP 1.04, HBA 7, HBD 3, PSA 164.29, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCCn1cnc2ccccc21
InChIKey: WYNAZJSZKKXRIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.31, ALogP 3.41, HBA 5, HBD 0, PSA 70.19, QED 0.4
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIKey: SEQAEFDCGRZPEC-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 325.41, ALogP 2.11, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC1(C)Cc2nc3oc4c(NCc5ccccc5)ncnc4c3cc2CO1
InChIKey: RXFYXMOAPUBEPD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.42, ALogP 4.23, HBA 6, HBD 1, PSA 73.07, QED 0.59
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(C)cc2)C3C1=O
InChIKey: SANJSHQAZAMVGY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.43, ALogP 0.96, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-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 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc(OC)c1OC
InChIKey: BVYNZGVAWAVUCP-CMDGGOBGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 3.37, HBA 6, HBD 2, PSA 89.49, QED 0.71
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: LIGOIMAYYOHCSW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.52, ALogP 3.61, HBA 5, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCc3ccco3)ncc21
InChIKey: PUCOXXOEHNKCNU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.35, ALogP 3.73, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIKey: FLVYRLAKLKZFTO-NVNXTCNLSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.83, ALogP 4.74, HBA 5, HBD 1, PSA 87.82, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(C)ncc2N=Nc2ccccc2)cc1
InChIKey: YYWFBATXFXUFPP-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 304.35, ALogP 4.88, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CCC(CC)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: YDQXMLIJAXEWRK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 250.43, ALogP 3.15, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C
InChIKey: PCTFJHAEPHTKOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.42, ALogP 3.1, HBA 7, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIKey: AQDWISRSCBMKHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 388.53, ALogP 4.07, HBA 6, HBD 0, PSA 51.66, QED 0.64
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YWFVQQXXOJBIKU-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 420.49, ALogP 3.44, HBA 6, HBD 0, PSA 106.82, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ALAXAIZMUPVFIV-NJNXFGOHSA-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 461.52, ALogP 5.33, HBA 8, HBD 1, PSA 99.08, QED 0.38
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCC
InChIKey: HKIMYWFTWKNKSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.23, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C
InChIKey: NIUUWDFMVWJKAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.5, ALogP 5.13, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1C
InChIKey: PGAIJDYZPFNNRR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.47, ALogP 4.07, HBA 6, HBD 2, PSA 98.9, QED 0.5
Compound (SMILES): CC1CCCCC1n1c(S)nnc1-c1cccnc1
InChIKey: PUJQPRBCIATNGV-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 274.39, ALogP 3.38, HBA 5, HBD 1, PSA 43.6, QED 0.85
Compound (SMILES): NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-]
InChIKey: XDPPLOGTSCZUQX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 349.45, ALogP 2.02, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)CC1
InChIKey: XPLSUDGPQNMAJW-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.58, ALogP 4.23, HBA 8, HBD 0, PSA 81.5, QED 0.31
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccc1
InChIKey: JYSYRDHODQBJIQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.4, ALogP 3.01, HBA 5, HBD 1, PSA 59.22, QED 0.81
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc4ccccc4o3)C2)c1
InChIKey: DBTRJSSRNOTGOD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.51, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ONAZKRHHQUOXCZ-NTEUORMPSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): Cc1ccc(OCCCn2c(CO)nc3ccccc32)cc1
InChIKey: XQEOBBNMUJPWHH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 3.31, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1
InChIKey: CCKDEKYITNDFJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.38, ALogP 3.6, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): NC(=O)NC(=O)CC1SC(NN=C2CSC(=O)N2)=NC1=O
InChIKey: YNCBFINXNOSFCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.35, ALogP -1.07, HBA 8, HBD 4, PSA 155.11, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
InChIKey: WDXKKHCTSLAHPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2
InChIKey: JDJIOGOQOSIXLO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.35, ALogP 2.92, HBA 4, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC
InChIKey: LSEROQGCBKTCNC-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 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): COc1ccc(CN2C(S)=NC(C)(C)CC2(C)O)cc1
InChIKey: NZVULEVKYPXEPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.42, ALogP 2.67, HBA 4, HBD 2, PSA 45.06, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC
InChIKey: QJGNQJBDXJSSSR-DHZHZOJOSA-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 420.44, ALogP 5.27, HBA 5, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc32)c1
InChIKey: OJADJSOQXJNTOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 2.14, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-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 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): CC1CCN(C(=O)c2scc3c2OCCO3)CC1
InChIKey: DDRLGEHQIRZJQA-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 17089 nM (pChEMBL 4.769999980926514)
Descriptors: MW 267.35, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIKey: ABYATXRNYMANLA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.45, ALogP 3.51, HBA 7, HBD 0, PSA 80.98, QED 0.29
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: MYAMOLNDSQDZQK-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 468.55, ALogP 2.46, HBA 7, HBD 1, PSA 93.23, QED 0.72
Compound (SMILES): CCCc1nc2ccccc2n1C(=S)SC
InChIKey: RTQZMVZJAILMTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.39, ALogP 3.48, HBA 4, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1
InChIKey: XEOGVQMTNQTIIN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.36, ALogP 3.52, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC
InChIKey: QVPOSFBYDCCCMR-DTQAZKPQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.53, ALogP 5.02, HBA 6, HBD 0, PSA 77.43, QED 0.28
Compound (SMILES): CCOc1cc(-c2cc(-c3ccccc3)nc(N)c2C#N)ccc1O
InChIKey: FHETWNQRNKXWAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 3.97, HBA 5, HBD 2, PSA 92.16, QED 0.75
Compound (SMILES): CCc1c(C)sc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C(N)=O
InChIKey: UXJAYJISQIRZLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.42, ALogP 2.08, HBA 7, HBD 2, PSA 133.15, QED 0.6
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1
InChIKey: CHERUBJRJGWGFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.38, ALogP 3.28, HBA 4, HBD 2, PSA 85.33, QED 0.75
Compound (SMILES): O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1
InChIKey: KYCNNXOMFXBVGL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.39, ALogP 0.27, HBA 8, HBD 0, PSA 96.6, QED 0.64
Compound (SMILES): CNCCCc1n[nH]c(N)c1C#N
InChIKey: FJYUWIMEBHUCPT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 179.23, ALogP 0.02, HBA 4, HBD 3, PSA 90.52, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C)C3)C2=O)cc1
InChIKey: CMQZEGVZKDLBAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.41, ALogP 2.23, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: CGFPIRISCSEOOZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.41, ALogP 3.69, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: BIMMHWHAXABIMG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.21, ALogP 2.76, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1
InChIKey: ONSBVIHKFMSCIH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.59, ALogP 4.52, HBA 7, HBD 0, PSA 93.37, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: FXLKNNQWUAUHQO-GXDHUFHOSA-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 367.32, ALogP 2.27, HBA 6, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2n(n1)C(C(F)(F)F)CC(C1CC1)N2
InChIKey: IHQXUNFQJANBGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.36, ALogP 3.65, HBA 4, HBD 2, PSA 58.95, QED 0.79
Compound (SMILES): O=C(CCl)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIKey: DEIQINIBCQYWIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.79, ALogP 1.18, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)c(C)c1
InChIKey: ACTUUSGCSMQRFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 2, PSA 105.36, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl
InChIKey: LJXJEXVXPIYSDG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(COC(=O)c2cnccn2)cc1
InChIKey: HGWISILKFVXAJB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.33, ALogP 3.05, HBA 6, HBD 0, PSA 78.38, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1OC
InChIKey: MGEMVQRCYQXRMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.49, ALogP 4.91, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1ccco1
InChIKey: WPTSZTJNUDLTHZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.31, ALogP 3.2, HBA 5, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)C(C/C=C(\C)Cl)C(C)=O
InChIKey: WDIXOPYDGDLPDY-CSKARUKUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.77, ALogP 3.37, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COCc1cc(C)nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1C#N
InChIKey: VNEXLRVTNBNJHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.44, ALogP 0.84, HBA 10, HBD 0, PSA 107.73, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1
InChIKey: IIDPTQCMUPVIJZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.52, ALogP 3.33, HBA 7, HBD 1, PSA 93.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIKey: BMVGETFWWDUOJM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.46, ALogP 2.84, HBA 7, HBD 0, PSA 78.17, QED 0.68
Compound (SMILES): COCC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: BTFGRCQEMPUWNL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.78, ALogP 2.92, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)cc1OC.[I-]
InChIKey: HSZFTVQRXWKKRA-LOPWVYQXSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.62, ALogP 4.43, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccccn3)s2)cc1
InChIKey: YCBCPWLPLKVDMF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.47, ALogP 2.51, HBA 7, HBD 1, PSA 101.91, QED 0.7
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: BVTNRBKKRGUAPD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.79, ALogP 4.79, HBA 3, HBD 3, PSA 66.38, QED 0.27
Compound (SMILES): c1ccc(CSc2ccc(-c3ccccn3)nn2)nc1
InChIKey: BMHGUWQJWGVXMD-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 280.36, ALogP 3.23, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: XBAVLFNTBAMUND-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.27, ALogP 2.76, HBA 6, HBD 1, PSA 76.45, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12
InChIKey: KJJPFZJHTWFEOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.47, ALogP 5.58, HBA 2, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1
InChIKey: WBAAXHOJXHVPOC-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 477.57, ALogP 4.2, HBA 6, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): CC12CC(c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccc(F)cc1
InChIKey: CMUQPQFUNNJOLD-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 408.45, ALogP 4.91, HBA 4, HBD 0, PSA 45.92, QED 0.56
Compound (SMILES): c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
InChIKey: ACLZPKMBZBHXJZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.28, ALogP 3.22, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): Cc1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1
InChIKey: KJCFWXMQZBNJJD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.4, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1-c1ccc(C)cc1
InChIKey: GROXOIPUBSRSOA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5101.31 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.54, ALogP 3.46, HBA 9, HBD 1, PSA 99, QED 0.45
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(CC2CC2)C1
InChIKey: JBPDRVHTSPXTOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.45, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.79