lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIKey: GGZKBXVGDIISFQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Br)cc1Cl
InChIKey: QOWUFLNOKFEYEB-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 345.65, ALogP 4.18, HBA 2, HBD 2, PSA 37.2, QED 0.82
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)cc1
InChIKey: GFJFVDPWQAHAFA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 283.15, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C1NC(c2ccccc2Cl)=N/C1=C/c1ccco1
InChIKey: QLEKMLKTUBITOD-XYOKQWHBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.69, ALogP 2.85, HBA 3, HBD 1, PSA 54.6, QED 0.85
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1cccs1
InChIKey: OVEHKGROSRNRCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Dosage response for compounds that protect hERG from block by proarrhythmic agents using manual patch clamp. (Class of assay: confirmatory) [Related pubchem assays: 1680 (Summary assay for hERG assays.), 1511 (Primary HTS assay for 305616 test compounds, of which 1552 are found active.)]
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.43, ALogP 3.03, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccoc2)cc1F
InChIKey: MSAYVNPLYDDUJO-ZSVIPDLTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.48, ALogP 6, HBA 2, HBD 0, PSA 33.45, QED 0.5
Compound (SMILES): Cc1cc2oc(=O)cc(COC(=O)c3[nH]nc4ccccc34)c2cc1C
InChIKey: GUDGWPWXFGDLCX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 13547.47 nM (pChEMBL 4.869999885559082)
Descriptors: MW 348.36, ALogP 3.64, HBA 5, HBD 1, PSA 85.19, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1
InChIKey: ZVIRWINUYJBDTI-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 327.38, ALogP 3.71, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(ccn4C)c3)cc12
InChIKey: RCXFLVFXWDZVMN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.44, ALogP 5.02, HBA 5, HBD 0, PSA 47.09, QED 0.45
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: RYHCACJBKCOBTJ-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 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CSc1ccccc1NC(=O)c1cnccn1
InChIKey: LYLRKHIYOIIEEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.31, ALogP 2.45, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)O)C2)cc1Cl
InChIKey: IDRVXUULWFWTEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.68, ALogP 1.93, HBA 5, HBD 1, PSA 77.35, QED 0.91
Compound (SMILES): CC(=O)c1cnc2c(C(=O)O)cnn2c1C
InChIKey: CQPZQUIJNFLLJF-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 219.2, ALogP 0.94, HBA 5, HBD 1, PSA 84.56, QED 0.76
Compound (SMILES): C=CCOc1ccccc1CNn1nnnc1N
InChIKey: WGUBYIANRTZAKT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.27, ALogP 0.56, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: CQCYWCWYOWSXIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.34, ALogP 4.94, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIKey: LYSVGAYDZQDXMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.47, ALogP 3.08, HBA 7, HBD 0, PSA 85.27, QED 0.72
Compound (SMILES): O=C1Nc2ccc(F)cc2C12SCCS2
InChIKey: OUFKUJJPYFOWMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.31, ALogP 2.41, HBA 3, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1cccc(CNn2cnnc2)c1O
InChIKey: IDPDTGVERJADQS-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 220.23, ALogP 0.74, HBA 6, HBD 2, PSA 72.2, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1
InChIKey: RJQJPVSYNOAAJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.45, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1
InChIKey: QEAHKXWHLHDKPI-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 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: PTWNAAIKWOIDFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.55, ALogP 5.62, HBA 6, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1
InChIKey: FVLPDXODYOPOQZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 404.46, ALogP 4.37, HBA 5, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: YIPIUIDGPLBGKB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.54, ALogP 5.46, HBA 6, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-NNHNJENNSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(Br)cc2Cl)cc1
InChIKey: UUJBLBNQCAVMHL-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 385.71, ALogP 5.53, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1
InChIKey: AWTUHYBYMWXJCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.47, ALogP 4.26, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1
InChIKey: ASTICKBBDNPFLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.27, ALogP 3.36, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(N)=O)C1
InChIKey: IYSSTBYXWKAVNC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.71, ALogP 3.82, HBA 6, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: LMWHRNIWKBPTKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.07, ALogP 3.84, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: DQPDYAODTBSTNJ-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 412.45, ALogP 4.36, HBA 6, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1C
InChIKey: GMHYVASVIKYBCP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498.96, ALogP 4.88, HBA 5, HBD 1, PSA 85.24, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1
InChIKey: ORKRLNXOKHXBOE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 311.43, ALogP 1.72, HBA 5, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): CCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: YUJMXJOJBHAFMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.52, ALogP 3.05, HBA 9, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIKey: ZKQCVUOQTNROCU-MDZDMXLPSA-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 320.22, ALogP 4.63, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: BKNRUOIDCTYJOB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 76393 nM (pChEMBL 4.119999885559082)
Descriptors: MW 278.33, ALogP 3.29, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N(C)C)n1
InChIKey: QFOMORMHDMJFDX-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 351.9, ALogP 4.3, HBA 5, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccc(N(C)C)cc2)nc2ncccn12
InChIKey: XPVDPHCZWITFGD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 5.08, HBA 5, HBD 1, PSA 45.46, QED 0.53
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: GQHXJUAIOJEYRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.8, ALogP 4.96, HBA 5, HBD 1, PSA 85.19, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O
InChIKey: YOZGMFNGBSCVGR-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 328.48, ALogP 3.74, HBA 4, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2nc(-c3ccncc3)no2)c1
InChIKey: ITLHDBTVPBSEPI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1
InChIKey: UISPMHKDFGTWKI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.19, ALogP 3.23, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): Cc1[nH]c2ccc(C(=O)Nc3ccc(F)cc3)cc2c1C
InChIKey: XNKSLFPEENPXKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.32, ALogP 4.18, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1
InChIKey: RXTSILZPGRKFDP-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 375.43, ALogP 3.87, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CC1CCN(c2nn3c(=O)c(C(=O)NCCCOC(C)C)cnc3s2)CC1
InChIKey: IEVOFEFJLRBYCU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.51, ALogP 1.93, HBA 8, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): O=c1cccccc1NN=C1CCCCC1
InChIKey: XADINUBCUPOOON-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.28, ALogP 2.78, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: GVFCSNMGSRACHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.32, ALogP 2.66, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(O)c1Cl
InChIKey: ZBAXVXRUUDNYEW-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 351.19, ALogP 2.98, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-MRTLOADZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc2c(c1)OCCO2
InChIKey: UQKPVQCLEHEBMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.95, ALogP 2.76, HBA 8, HBD 2, PSA 127.45, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VPDAMEWDQFFXRN-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 353.83, ALogP 2.35, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIKey: ARZYNFQOZNAYTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.63, ALogP 6.14, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: YBFSZAQHMJKSHG-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 405.45, ALogP 4.17, HBA 4, HBD 3, PSA 100.44, QED 0.55
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1
InChIKey: CSQHGOGLOXFPGS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 413.32, ALogP 3.12, HBA 6, HBD 1, PSA 74.13, QED 0.82
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIKey: ZABRHNDJMHAVOF-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 345.42, ALogP 2.28, HBA 6, HBD 1, PSA 77.68, QED 0.92
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: BYWQTSOBKHONAO-DVECYGJZSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  810.83 nM (pChEMBL 6.091000080108643)
Descriptors: MW 433.51, ALogP 3.54, HBA 5, HBD 3, PSA 96.47, QED 0.5
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1
InChIKey: UDEHQXXDVARLGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.49, ALogP 4.25, HBA 3, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): N=C(NOC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: YZDKJMHIYJTRKE-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 379.42, ALogP 2.92, HBA 5, HBD 2, PSA 99.56, QED 0.25
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1cccs1
InChIKey: MKKQUOFAFVQDCS-NTMALXAHSA-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 332.38, ALogP 2.72, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2c(C)ccc(C)c2S3)CC1
InChIKey: RNFZELMOPCBCPY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.59, ALogP 5.26, HBA 5, HBD 1, PSA 71, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(OC)c1
InChIKey: JOEFMWSQICHLEA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.81, ALogP 4.57, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): O=C(CC1CCCCC1)Nc1nc[nH]n1
InChIKey: WOQYWVDZSFPTSS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 208.26, ALogP 1.71, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
InChIKey: SHALFGFJUXKVHA-OQLLNIDSSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): CC(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WGXYPGABRAVDMW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.45, ALogP 4.87, HBA 8, HBD 1, PSA 116.09, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIKey: ZFCRYEVPDFFOPM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 0.82, HBA 8, HBD 1, PSA 110.72, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIKey: NKPKFCWKSRJYIE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.98, ALogP 4.6, HBA 5, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKey: INKHJSKZTTYTRB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.31, ALogP 0.46, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12
InChIKey: ZKMLQDNHMSFULN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WWFNUDVADFQURP-RTYWHZNASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 622.72, ALogP 3.71, HBA 8, HBD 2, PSA 125.2, QED 0.29
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1F
InChIKey: OGHNJJDPWLOSQM-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 333.38, ALogP 4.11, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S
InChIKey: AZXPCMOXODOIIV-HZOWPXDZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.43, ALogP 3.04, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C
InChIKey: ZETUYIPGZRZFLP-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 444.58, ALogP 6.56, HBA 6, HBD 0, PSA 55.99, QED 0.29
Compound (SMILES): O=C1C(=Cc2cccn2-c2ccccc2)C(=O)c2ccccc21
InChIKey: GOMJZFRPZZCHDO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4553.31 nM (pChEMBL 5.340000152587891)
Descriptors: MW 299.33, ALogP 3.94, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1-n1cccc1
InChIKey: AWACOTGVJWNWGJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.38, ALogP 3.55, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl
InChIKey: GETZAJWVDHHOGC-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 352.8, ALogP 2.78, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccc(Br)cc1
InChIKey: OUTJPPNJOYUMPS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.21, ALogP 1.74, HBA 2, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): CCC(Nc1ccc(OC)cc1OC)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: SWCLPNQYVYVGGJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.37, ALogP 1.83, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ILEBZRJHCWQZIX-SFQUDFHCSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 30350 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.47, ALogP 2.83, HBA 6, HBD 1, PSA 99.92, QED 0.74
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: MFVADSLSDROYKK-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 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): Oc1nc2cc(NC(S)=Nc3ccc(Cl)cc3Cl)ccc2[nH]1
InChIKey: QJGMZHSFFBGEBD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.23, ALogP 4.6, HBA 3, HBD 4, PSA 73.3, QED 0.31
Compound (SMILES): COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: PDVZVOFQFVHQTQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.38, ALogP 1.97, HBA 6, HBD 0, PSA 82.14, QED 0.74
Compound (SMILES): C=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1
InChIKey: IMNADKVODKTDMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 2.72, HBA 6, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1
InChIKey: BXJYBRZKIOAVOS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.43, ALogP 2.23, HBA 6, HBD 1, PSA 102.16, QED 0.83
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: UGEOBEWCRMXLMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4c(C)n(C)c(=O)n(C)c4=O)cc3)sc2c1
InChIKey: UPWNSMPTFLGIPL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.55, ALogP 2.78, HBA 8, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YQIRLDMXXRINIJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.29, ALogP 3.37, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccc(O)c1
InChIKey: QASYRDUOQQQSAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 3.8, HBA 5, HBD 2, PSA 81.78, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC(C)c2ccccc2)no1
InChIKey: SRKVLOFTYWDKDP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.36, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)NC(C)(C)C)o2)c(C)c1Br
InChIKey: ORAPBDKNXVSWCU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.25, ALogP 3.43, HBA 4, HBD 1, PSA 60.06, QED 0.92
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1
InChIKey: LNAFEIOXUFOCFS-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 460.6, ALogP 2.66, HBA 6, HBD 0, PSA 86.96, QED 0.7