lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1
InChIKey: JOTPMZYYEQQVPN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.51, ALogP 3.42, HBA 6, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): CC(C)c1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1
InChIKey: YTWPMPOUOJMNLI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 3.05, HBA 6, HBD 2, PSA 75.34, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C
InChIKey: ZCVFDIOJHVODCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 2.35, HBA 6, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NN)c1
InChIKey: VEUYKHJPBOBCRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.28, ALogP 1.24, HBA 3, HBD 3, PSA 87.98, QED 0.3
Compound (SMILES): CCOc1ccccc1OCCn1nnc2ccccc21
InChIKey: IJFRHVQCJIXDPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.33, ALogP 2.91, HBA 5, HBD 0, PSA 49.17, QED 0.7
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC1CCSC1=O
InChIKey: FVBFSDFMOWPXTK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 253.3, ALogP 1.52, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccc4cccc(F)c4n3)CC2CCO)cc1
InChIKey: BTNFPYCRXWXGRT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 393.51, ALogP 3.75, HBA 4, HBD 1, PSA 39.6, QED 0.69
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: RQSVWTIRJNSGSP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 2.42, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: QHZJAUSBDCWJCS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 15690 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.4, ALogP 1.28, HBA 6, HBD 2, PSA 132.4, QED 0.59
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccccc3)n2)c1
InChIKey: ICMCJKMFUQYCEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 4.56, HBA 6, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): O=C(CN1CCC2(CC1)OCCO2)c1c[nH]c2ccccc12
InChIKey: VTZZEONEWZOMPL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.36, ALogP 2.19, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIKey: XZBVNZSCZGJTMA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 441.28, ALogP 5.6, HBA 4, HBD 1, PSA 80.65, QED 0.42
Compound (SMILES): Cc1ccnc(SCc2cn3c(C)cc(C)nc3n2)n1
InChIKey: BEMHYXCZFNHTPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.38, ALogP 2.74, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(CCO)C1
InChIKey: RNZNFAQDQMEXNK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.37, ALogP 1.94, HBA 4, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CN1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: BTXHXZFWVACDHW-VMPITWQZSA-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 262.33, ALogP 2, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: WQFDXHJEKRATQX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.82, ALogP 3.2, HBA 5, HBD 1, PSA 60.03, QED 0.89
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC1
InChIKey: LYCMYUXZYGAEFO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.46, ALogP 1.86, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: APGBVWZEIHDYNV-LDADJPATSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.55, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3cccc(F)c3n2)C1
InChIKey: CSFXMKTUYXBSRP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.43, ALogP 4.2, HBA 5, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1
InChIKey: BEKSVVAZMXRCNQ-NTCAYCPXSA-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 305.38, ALogP 3.92, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): CCOC(=O)[N-]c1sn[n+](C)c1C
InChIKey: ZDRSZODSIFJIET-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 201.25, ALogP 1.44, HBA 4, HBD 0, PSA 57.17, QED 0.68
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3c(C)nn(-c4ccccc4)c3Cl)C(=O)N=C2S1
InChIKey: IWCYENBWEJPXTF-PNZWKLPWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.88, ALogP 3.86, HBA 6, HBD 1, PSA 86.7, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cc1
InChIKey: YJNGKQUKDHHAGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.46, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIKey: LKSJZZSXJLKEIT-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 343.45, ALogP 4.32, HBA 5, HBD 1, PSA 78.92, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1Cl
InChIKey: GSKIPZYKEQFWJT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.78, ALogP 4.54, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)CC(=O)Nc3c(C)cccc3C)cc2)cc1
InChIKey: KKOUJFULZDFGJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.56, ALogP 4.07, HBA 5, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CCCc2ccccc2)cc1OC
InChIKey: WEUJJGACVINPRF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.37, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1
InChIKey: RVVBRSJFLPNGQV-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 471.63, ALogP 6.08, HBA 4, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): COc1cc(CN2CCN(CC#Cc3ccccc3)CC2CCO)cc(OC)c1
InChIKey: UOXOGURMFXIKEV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
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 = 1786.6 nM (pChEMBL 5.75)
Descriptors: MW 394.52, ALogP 2.62, HBA 5, HBD 1, PSA 45.17, QED 0.73
Compound (SMILES): Oc1cccc(CCC2CCCCN2Cc2c[nH]nc2-c2ccc3c(c2)OCO3)c1
InChIKey: YDWSWTSDAKKSDA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 4.5, HBA 5, HBD 2, PSA 70.61, QED 0.63
Compound (SMILES): COCCNc1nc(-c2cc(-c3ccc(Cl)cc3)on2)cc(C(C)C)n1
InChIKey: IIVCVCURGKZOIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.86, ALogP 4.63, HBA 6, HBD 1, PSA 73.07, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: HMFSDFXOVDNBSL-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 352.35, ALogP 2.32, HBA 5, HBD 3, PSA 113.18, QED 0.61
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1
InChIKey: RSBYPXDNOWULPX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.41, ALogP 1.31, HBA 8, HBD 2, PSA 102.53, QED 0.46
Compound (SMILES): COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1
InChIKey: KDFIWNIMLBXSHA-KBEUXKDCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.31, ALogP 1.91, HBA 3, HBD 1, PSA 62.12, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N(C)Cc2ccccc2)c1C
InChIKey: OKSAQDSXCHDNCD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.39, ALogP 3.08, HBA 3, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): Cc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2ccccc2)=NO1
InChIKey: SFAPSTYVKARJEJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 3.38, HBA 5, HBD 1, PSA 63.58, QED 0.93
Compound (SMILES): COc1cccc(C(N)CC(=O)O)c1
InChIKey: FGMPGCPZEOXEES-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 195.22, ALogP 1.17, HBA 3, HBD 2, PSA 72.55, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3ccccc3c2)no1
InChIKey: BBXRMYRMSRLARV-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 298.37, ALogP 3.87, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: QXIBWINIROMDPX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): Cc1nc2sc(C(=O)O)c(N)c2c2c1COC(C)(C)C2
InChIKey: POWTZMPVRFFZOY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 2.74, HBA 5, HBD 2, PSA 85.44, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1
InChIKey: OQOBQQNGAFERQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.39, HBA 4, HBD 2, PSA 76.02, QED 0.77
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccccc2)N(c2ccccc2)C1=S
InChIKey: HGTDVAXKOZASRK-SSZFMOIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.42, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C
InChIKey: HVMIMYQWERMEDB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RVUSENCRKXEQTF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.27, ALogP 3.4, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1nc(N(C)NC(=O)c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: BPXYMJLKACNGEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.85, ALogP 3.79, HBA 5, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(F)cc2)c1C
InChIKey: BYXKACUKLNTEDX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 333.39, ALogP 3.13, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cl.O=C(NCCCN1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIKey: LLAYXGRYDUTKIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.96, ALogP 4.08, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VNKDHXMWYMUAAC-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 377.51, ALogP 3.34, HBA 5, HBD 2, PSA 63.16, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1
InChIKey: ZZFFPSIOODLYOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.44, ALogP 2.38, HBA 6, HBD 2, PSA 69.28, QED 0.83
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1
InChIKey: OZZBOUWJCBWIFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.47, ALogP 3.99, HBA 7, HBD 1, PSA 77.24, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1
InChIKey: CQRDDDXWKGYVQC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.9, ALogP 4.6, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1
InChIKey: OZJUTBZBPCURND-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 336.41, ALogP 3.31, HBA 7, HBD 0, PSA 74.45, QED 0.57
Compound (SMILES): CC(C)CC(c1nnnn1C(C)C)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: TZHKRJCKNNDDAQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.94, ALogP 3.82, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): N#Cc1cccnc1NCCOc1ccc(Cl)cc1
InChIKey: IMPYJKACYGMJID-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.72, ALogP 3.1, HBA 4, HBD 1, PSA 57.94, QED 0.85
Compound (SMILES): CCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1
InChIKey: FCGYZQQVQOIDPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.44, ALogP 2.88, HBA 5, HBD 1, PSA 79.19, QED 0.66
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: PERPBMDZSXPTKU-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 433.39, ALogP 2.29, HBA 7, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GCDKIPRJYISBES-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 433.94, ALogP 2.97, HBA 5, HBD 1, PSA 75.02, QED 0.62
Compound (SMILES): Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: WYEBVMZZGRCMHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.84, ALogP 1.74, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1nnc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nc1O
InChIKey: GJMCBTQQYCJYRZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.31, ALogP 4.66, HBA 6, HBD 2, PSA 88, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1
InChIKey: RAOGUIYRSFJVCY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.4, ALogP 2.96, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): CCc1ccc(CNCc2ccc(F)cc2)cc1
InChIKey: SMKYAUMSQIBMSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.32, ALogP 3.68, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COCCN1CC(=O)N(c2cc(C)ccc2C)C(c2ccc(N(C)C)cc2)C1=O
InChIKey: MZQMXDWPQOUCAB-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 395.5, ALogP 2.93, HBA 4, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3cc(O)nc4ccccc34)o2)cc1
InChIKey: GDRODLFQVMCOQC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 4.5, HBA 7, HBD 1, PSA 81.27, QED 0.49
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc(OC)c1O
InChIKey: WWZKMAKLFSFPOS-QNNYNMDTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.51, ALogP 2.43, HBA 8, HBD 2, PSA 127.88, QED 0.65
Compound (SMILES): Cc1cc2c3nonc3ccc2n1-c1ccccc1
InChIKey: LVQIYCDNKKYDRW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.27, ALogP 3.48, HBA 4, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1
InChIKey: YQDDGTNHMPLSBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.54, ALogP 3.16, HBA 8, HBD 3, PSA 157.69, QED 0.31
Compound (SMILES): CC(C)CNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: QYMPSTVDEIZFCN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.44, ALogP 4.09, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1ccccc1-c1coc2c(CN3CCCC(C)C3)c(O)ccc2c1=O
InChIKey: BJQXCHURLJCSBA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.41, HBA 5, HBD 1, PSA 62.91, QED 0.73
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)COC)C1
InChIKey: YZVVYMGEWUAMKE-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 333.43, ALogP 2.36, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: FNGCZNAXFJZGAF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.53, ALogP 2.74, HBA 7, HBD 1, PSA 108.26, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21
InChIKey: GJCZSJZKWWEEJZ-QNGOZBTKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.55, ALogP 2.83, HBA 5, HBD 1, PSA 91.72, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1
InChIKey: JLPJPMSKFITNCL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.94, ALogP 3.04, HBA 7, HBD 0, PSA 68.73, QED 0.64
Compound (SMILES): Nc1n[nH]c(SCc2ccccc2)n1
InChIKey: NQJATJCXKYZVEL-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 206.27, ALogP 1.68, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): OCc1nc(CO)n(Cc2ccccc2)n1
InChIKey: JBPPBQNBQDIYNX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 219.24, ALogP 0.31, HBA 5, HBD 2, PSA 71.17, QED 0.78
Compound (SMILES): Cc1csc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1
InChIKey: XSYMQKUJWWVMBQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.49, ALogP 2.98, HBA 7, HBD 1, PSA 68.92, QED 0.7
Compound (SMILES): Fc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIKey: IWXSCAADRHFFDE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.32, ALogP 3.86, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIKey: DNVHRUHYWZKFMW-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 398.46, ALogP 2.92, HBA 6, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): O=C(c1ccc(COc2ccccc2Br)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: UYAGNELDKQZYBO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71484 nM (pChEMBL 4.145999908447266)
Descriptors: MW 465.2, ALogP 4.04, HBA 5, HBD 1, PSA 75.27, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C)s2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CRXBRVDAPABEMK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465, ALogP 4.34, HBA 6, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): O=C(OCc1csc(Nc2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: GNURDSUHZNMDGV-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 344.82, ALogP 4.9, HBA 5, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIKey: AKIVAEMHBBAVNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.35, ALogP 0.8, HBA 8, HBD 1, PSA 108.36, QED 0.62
Compound (SMILES): CCc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1
InChIKey: VAVBZMDZTHRNEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.46, ALogP 4.64, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: YFYMHEUFROPLBZ-MDZDMXLPSA-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 256.31, ALogP 3.15, HBA 4, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): CCC1C(=O)CC(c2ccco2)NC1c1ccco1
InChIKey: RGNPXEMHSDVXIB-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 259.31, ALogP 3.24, HBA 4, HBD 1, PSA 55.38, QED 0.92
Compound (SMILES): CCCCC(=O)Nc1ccc(C)c(O)c1
InChIKey: UBBQCCRJUFDRKT-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 207.27, ALogP 2.83, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: ZCCQODJOMKRZOE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.35, ALogP 3.07, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1
InChIKey: IDIJVXZFENPUHF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 350.46, ALogP 3.34, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CS(=O)(=O)c1ccccc1
InChIKey: ISKATHYGPWIHFD-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 378.37, ALogP 0.38, HBA 11, HBD 1, PSA 156.09, QED 0.59
Compound (SMILES): C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C
InChIKey: COQILBREVIHZCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.03, ALogP 5.04, HBA 6, HBD 2, PSA 88.91, QED 0.31
Compound (SMILES): Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O
InChIKey: OJGFIJSOTGXACX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.32, ALogP 3.15, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC2=NN(c3ccccc3)CC2)c1
InChIKey: VWMRTSFEBGGSPM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.4, ALogP 4.63, HBA 3, HBD 2, PSA 39.99, QED 0.46
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12
InChIKey: ZEGYBUYORGMQSU-VAWYXSNFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): CCN1CCN(c2nc(C)c3c(n2)CC(C)CC3=O)CC1
InChIKey: XGNJYJCJEFIRJQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.39, ALogP 1.69, HBA 5, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): O=C(OCc1cc(Cl)ccc1OC(F)F)c1cncc(Br)c1
InChIKey: OZZXSMLZGFVVHC-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 392.58, ALogP 4.46, HBA 4, HBD 0, PSA 48.42, QED 0.71