lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
InChIKey: INQUHQQVARRKGV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: In Vitro Kinase Assay Using Purified Enzyme IKK-beta. (Class of assay: confirmatory) [Related pubchem assays: 1266, 1299, 1269, 1373, 1292, 1290, 1302, 1371, 1283, 1270, 1295, 1271, 1375, 1294, 1287, 1374, 1281, 1293, 1291, 1289, 1280, 465, 1368, 1364, 1372, 1365, 1369, 1370, 1367, 1366 ]
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 465.64, ALogP 5.63, HBA 6, HBD 3, PSA 87.38, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: YSRZWGRSLGAGHJ-MDZVADFISA-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 = 3648.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.55, ALogP 6.86, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CCCCCCc1c(O)nc(SCC(=O)O)nc1O
InChIKey: SDDFHJUILKEVTJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.35, ALogP 2.19, HBA 6, HBD 3, PSA 103.54, QED 0.38
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)s1
InChIKey: XLNBGLGEHFGIFY-RIYZIHGNSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 3.29, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: MQMMLVHTOJTSFT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.37, ALogP 2.38, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: OIJUBQSQLQEBSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 2.27, HBA 7, HBD 1, PSA 114.63, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12
InChIKey: NLWBFTBOPUZRIV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: PAWRFKGWAWOQHL-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 410.29, ALogP 2.88, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N1CCN(Cc2cccnc2)CC1.Cl
InChIKey: ZIEKIWSUPNCCRJ-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 357.51, ALogP 2.34, HBA 7, HBD 0, PSA 62.97, QED 0.82
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)CN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: KDIHRYDOYBDETF-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 361.4, ALogP 2.43, HBA 3, HBD 2, PSA 82.27, QED 0.68
Compound (SMILES): COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC.Cl
InChIKey: PGBWOWZNFUWEMF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 563.65, ALogP 2.66, HBA 9, HBD 1, PSA 101.01, QED 0.33
Compound (SMILES): Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c(C)c1
InChIKey: TVRUCSBKQXVNJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.68, ALogP 3.97, HBA 6, HBD 1, PSA 113.09, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C
InChIKey: UWAAPSLFKVWKBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.38, ALogP 0.94, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1
InChIKey: VMFCPKMXXMFGCB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.34, ALogP 4.69, HBA 5, HBD 1, PSA 69.02, QED 0.73
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccnc1
InChIKey: KDOORPXSVSSGRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.37, ALogP 1.77, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1
InChIKey: NBFPLGDWVCGPKN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.4, ALogP 3.68, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cc(OC)cc(OC)c2)[nH]c2ccc(C)cc2c1=O
InChIKey: BIYCBSSRWBNWCX-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.49, ALogP 3.37, HBA 7, HBD 2, PSA 106.72, QED 0.43
Compound (SMILES): Fc1ccc(-c2noc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1
InChIKey: AIKAMJZUVVSSPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.41, ALogP 3.75, HBA 6, HBD 0, PSA 58.29, QED 0.54
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c(OC)c1
InChIKey: SAJWWOCARVYMKU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 378.48, ALogP 3.83, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)C(C)O2
InChIKey: DFUNVKLNXLHMQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 3.04, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): Cc1cc(C)nc(SC/C=C/c2ccccc2)n1.Cl
InChIKey: RFZDJFMQZOWGMD-MLBSPLJJSA-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 256.37, ALogP 3.9, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCC(=O)OC)cc3)C2=O)nc1C
InChIKey: AKBGLCIGQGUMLW-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.48, ALogP 2.99, HBA 9, HBD 0, PSA 107.39, QED 0.48
Compound (SMILES): COc1cccc(Cc2nnc(N3C(=O)c4ccccc4C3=O)[nH]2)c1
InChIKey: MEGZNTDLUXASIH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.34, ALogP 2.2, HBA 5, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): Cc1ccc(SCc2cn3ccccc3n2)cc1
InChIKey: OHGUYWPHYZYOPF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1
InChIKey: OKEVAIMMJGWKNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.84, ALogP 3.98, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1N
InChIKey: XMVVTVCKMJOSEF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.43, ALogP 2.07, HBA 7, HBD 2, PSA 95.06, QED 0.57
Compound (SMILES): CC(=O)NC(=S)Nc1cccc2c(C)cc(C)nc12
InChIKey: NDWLBAJLZRFQDS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 273.36, ALogP 2.68, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)cc(O)nc32)cc1
InChIKey: CXHMMBSVAPYKCF-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 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1C2CC3OC(=O)C1C3C2
InChIKey: GZIYDTRUFINXAO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.29, ALogP 2.84, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1
InChIKey: WDAHPDHNGZFWMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.91, ALogP 2.82, HBA 8, HBD 1, PSA 114.8, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIKey: GIDDINHJTQXZEA-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 530.69, ALogP 3.17, HBA 6, HBD 1, PSA 103.02, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)C(=O)Nc2cccc(C)c2C)cc1
InChIKey: WMSOPQLLKMDZNQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.37, ALogP 2.57, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(O)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O
InChIKey: VBIWUOXQQBXFOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.47, ALogP 2.23, HBA 9, HBD 1, PSA 106.56, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
InChIKey: UWPLXONGQBKBLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.87, ALogP 4.81, HBA 6, HBD 1, PSA 82.18, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccs3)CC2)cc1
InChIKey: MZISXSDFZSJIGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.57, ALogP 3.46, HBA 4, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIKey: YKVYDTMSXDECQO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.48, ALogP 4.06, HBA 7, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nnc(Cc2ccc(F)cc2)[nH]1
InChIKey: SXNPVEFBHOXCKX-BETUJISGSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.99, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1
InChIKey: CVRHTLFLVBROLW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 379.42, ALogP 3.02, HBA 6, HBD 1, PSA 79.04, QED 0.75
Compound (SMILES): O=C(NC1CC1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: MQEPVZWOVCEBLX-MHECFPHRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 4.6, HBA 5, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(OCC#N)n1
InChIKey: LMXLOJHAHPVJLY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 0, PSA 68.03, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1F)c1ccncc1
InChIKey: UHKAYFAGFAAAHF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 216.22, ALogP 2.47, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.[I-]
InChIKey: UJNFDSOJKNOBIA-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.34, ALogP 2.75, HBA 1, HBD 0, PSA 7.12, QED 0.75
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: NWFKXYYFNGXVMP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.91, ALogP 3.88, HBA 4, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): N=C1S/C(=C\c2cccc3ccccc23)C(=O)N1c1ccc(F)cc1
InChIKey: DFWMMYPJMJQXSD-OUCYFQBSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 5.03, HBA 3, HBD 1, PSA 44.16, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2cc(F)ccc2nc1C
InChIKey: KISFDCXMMHLADD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.24, ALogP 2.86, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CCCCOc1ccc(C(=O)CCN2CCOCC2)cc1.Cl
InChIKey: ZWYPQNUYAYJYRH-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 291.39, ALogP 2.77, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COCc1cc(Sc2c(Cl)cccc2Cl)nc(-c2ccccc2)n1
InChIKey: SUVOXGWYLYOWHY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7588 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.3, ALogP 5.75, HBA 4, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): Clc1ccccc1OCCCCn1ccnc1
InChIKey: XOMVWWHMMQAEMP-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 250.73, ALogP 3.4, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: CERQRMSWDGHERQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.21, ALogP 4.05, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: DZYGCWNMJRMHQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.58, ALogP 4.92, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)c2ccc(Br)cc2)nc1-c1cccs1
InChIKey: GZYOIVQDBARMEH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.32, ALogP 4.52, HBA 7, HBD 1, PSA 86.87, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCC(N3CC(C)OC(C)C3)CC2)cc1.Cl
InChIKey: OZLGARSHPRXXOX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 302.46, ALogP 3.07, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(Br)cc1C(=O)O
InChIKey: HQUFEYAOSDZFFF-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 330.13, ALogP 2.04, HBA 4, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2C)s1
InChIKey: QLCAKUNZTPOGDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.54, ALogP 5.4, HBA 7, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): N#CCC(=O)c1sccc1-n1cccc1
InChIKey: OEPSCFGAQZUCOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.26, ALogP 2.64, HBA 4, HBD 0, PSA 45.79, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: PFECLVYMQFPSHP-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 317.3, ALogP 2.5, HBA 6, HBD 1, PSA 109.75, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C)cc1-n1cnnn1
InChIKey: DZHNAEHRULMQOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.34, ALogP 0.36, HBA 7, HBD 1, PSA 99, QED 0.86
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c(OC)c1OC
InChIKey: JWYCTIJDXLZLTN-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 405.45, ALogP 4.73, HBA 7, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: IHYMDTAPSJVJMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.47, ALogP 2.17, HBA 8, HBD 0, PSA 74.71, QED 0.49
Compound (SMILES): COc1ccc(C2=[N+]([O-])C(C)(C)C(c3ccccc3)=N2)cc1
InChIKey: LRFMBRZIJKUNLT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 3.23, HBA 3, HBD 0, PSA 47.66, QED 0.64
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccccc2[N+](=O)[O-])C1
InChIKey: UDVDKLWQHCSBQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 2.68, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1nc2c(s1)CCCC2
InChIKey: HTQWUSIKDXZDEH-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 348.38, ALogP 3.58, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1cn(CC(=O)Nc2ccccc2)c(CN2CCCCC2)cc1=O
InChIKey: IPFOUTOQMZSEHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 2.48, HBA 5, HBD 1, PSA 63.57, QED 0.86
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1cccs1
InChIKey: MBYJFTPFDQFWPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.47, ALogP 2.05, HBA 7, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): Clc1cc(Br)ccc1OCCCn1ccnc1
InChIKey: AHRIUVXVJYPBNU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.6, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1O
InChIKey: PLMQFSYKWPUFMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.26, ALogP 2.55, HBA 5, HBD 2, PSA 95.71, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C)n2)c(OC)c1
InChIKey: ZJEKIHLYSCXUML-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.32, ALogP 3.05, HBA 4, HBD 2, PSA 72.48, QED 0.91
Compound (SMILES): CC(C)CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIKey: UQFZNILIHVLHIK-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.58, ALogP 2.78, HBA 7, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): COC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: ALYQFGBPEGLBLW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 215.64, ALogP 1.72, HBA 4, HBD 1, PSA 61.55, QED 0.6
Compound (SMILES): C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NATZYCWODNPARP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.63, ALogP 4.1, HBA 7, HBD 0, PSA 63.49, QED 0.34
Compound (SMILES): CCOc1ccccc1N=C(S)Nc1ccccc1F
InChIKey: FGMVXDLCOWYYQV-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 290.36, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)[C@@H](C)CN1
InChIKey: FJOZYALHMAXCFN-BDAKNGLRSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.68, ALogP 3, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): COc1ccc(NC(S)=NC(C)c2ccncc2)cc1OC
InChIKey: QUELKNWCLXOHQR-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 317.41, ALogP 3.56, HBA 4, HBD 2, PSA 55.74, QED 0.5
Compound (SMILES): CCC1CN(C(=O)Nc2cccc(C)c2)c2cc(C)ccc2O1
InChIKey: LQEHRDHPSSJMCY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.4, ALogP 4.51, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: IJGJSVVUKVPMGI-SFHVURJKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 2.67, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIKey: BRPHMWVBXVUXQR-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 447.49, ALogP 4.82, HBA 6, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(Br)cc1
InChIKey: ANSALYLOORYKNC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.24, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1cccc(-n2c(S)nnc2Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: LSXPJLREELNKNA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.4, ALogP 2.63, HBA 8, HBD 1, PSA 91.67, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1
InChIKey: RUBFHCYHYKVYFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.93, ALogP 3.36, HBA 8, HBD 0, PSA 93.18, QED 0.45
Compound (SMILES): COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC
InChIKey: BJSCEFMPZLTJAD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.31, ALogP 2.69, HBA 8, HBD 0, PSA 113.93, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: JCHPDQCUSCWSPY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: LXLNREBQAWPWJK-XJPBFQKESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 0.51, HBA 5, HBD 5, PSA 125.35, QED 0.41
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: XKXKLQUEFACDDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.35, ALogP 3.09, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XIVTWBPVGXUCLH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.38, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: JWVWYQTVJAVMCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.6, ALogP 3.35, HBA 9, HBD 1, PSA 114.38, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN2C(=O)CN(C)C(=O)c3ccccc32)cc1
InChIKey: JHJHNYRKLYZULO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 1.7, HBA 4, HBD 2, PSA 98.82, QED 0.84