lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: VTHKQWFEISPSGN-PTNGSMBKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 3.26, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CCC(NC(=O)/C=C/c1cccc(Br)c1)c1ccccc1
InChIKey: KAGUXXOCVZACDL-VAWYXSNFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.25, ALogP 4.73, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(C)nn(CCc3nn[nH]n3)c2n1
InChIKey: AGIQLTJDTHRDDV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.27, ALogP 1.82, HBA 6, HBD 1, PSA 85.17, QED 0.8
Compound (SMILES): CCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccc(OC)cc2)CC1.Cl
InChIKey: GBQYDPWWBIGXQQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.53, ALogP 3.01, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
InChIKey: WBZYJUTYGQVPOY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.59, ALogP 5.19, HBA 7, HBD 1, PSA 69.36, QED 0.29
Compound (SMILES): CN(C)/C=C1\Oc2ccc3ccccc3c2C1=O
InChIKey: QBJQEQYZERVILO-LCYFTJDESA-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 239.27, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C
InChIKey: RKCRDSSCYRAMCG-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 336.42, ALogP 3.4, HBA 7, HBD 0, PSA 60.9, QED 0.41
Compound (SMILES): CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: IAXUCJTWIASDPM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.4, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=C(OCc1ccccc1Cl)c1cccnc1Cl
InChIKey: BNWNPBXPPXELOT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 282.13, ALogP 3.75, HBA 3, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VVKYTVCWXAQFBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.58, ALogP 2.93, HBA 9, HBD 0, PSA 105.32, QED 0.45
Compound (SMILES): S=C(NNc1cccc(Cl)c1)NC1CCCCC1
InChIKey: KNZUCLHMNXFKHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.83, ALogP 3.46, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): Cc1sccc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: FMZWMTPWSPYKQF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.37, ALogP 2.27, HBA 6, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIKey: XWRRJJRBCFNCDY-UUYOSTAYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 581.44, ALogP 4.65, HBA 7, HBD 1, PSA 116.75, QED 0.32
Compound (SMILES): c1csc(-c2cn3ccc4ccccc4c3n2)c1
InChIKey: LYUNEGGFOJLIOK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 250.33, ALogP 4.22, HBA 3, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(N(C)N)n1
InChIKey: PSTAMZMBSQUCPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.33, ALogP 0.82, HBA 7, HBD 3, PSA 91.99, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1
InChIKey: SOUHDLGCMVZCKD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 3.91, HBA 6, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O
InChIKey: OIGWQJVRUCLYGG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.95, ALogP 1.91, HBA 9, HBD 1, PSA 94.52, QED 0.6
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1
InChIKey: DEDLZTWEYDKVQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 2.57, HBA 7, HBD 0, PSA 82.25, QED 0.51
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1
InChIKey: MTAVMRDIGKGDCV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.55, ALogP 3.92, HBA 9, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)CC1
InChIKey: ZWPDDUZXEFQXIV-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 472.61, ALogP 3.54, HBA 7, HBD 0, PSA 84.74, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1
InChIKey: HQNTVYPQNLVIIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.53, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.51
Compound (SMILES): CCN1CCCC1CNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: AJNUWNVGWAWEEQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.38, ALogP 3.1, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: CSTBLGVVGAINPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.53, ALogP 2.33, HBA 8, HBD 1, PSA 103.34, QED 0.51
Compound (SMILES): C/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1
InChIKey: KWNHPLRWRWAJHX-KRXBUXKQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.22, ALogP 2.11, HBA 5, HBD 1, PSA 110.53, QED 0.61
Compound (SMILES): O=C(OCCOc1cccc(Cl)c1)c1ccc2ncsc2c1
InChIKey: DCBGDDOYVAQKJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.8, ALogP 4.19, HBA 5, HBD 0, PSA 48.42, QED 0.52
Compound (SMILES): COC(=O)c1cccc(COC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: JVTLGAHZPJJDCA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.35, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Oc1ccc(/C=C/c2ccccc2)nn1
InChIKey: KQZVCMCKJNRGRG-VOTSOKGWSA-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 198.22, ALogP 2.35, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cn1cc(-c2nc3ccccc3[nH]2)c2ccccc21
InChIKey: VAOJPVFGQGCSBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.3, ALogP 3.72, HBA 2, HBD 1, PSA 33.61, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: MBCJPPZPOWWVKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.48, ALogP 3.55, HBA 5, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCCC3
InChIKey: RBIXINSXHKWUMI-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  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.4, ALogP 3.66, HBA 5, HBD 1, PSA 78.35, QED 0.87
Compound (SMILES): CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(F)cc1
InChIKey: LEZVUAJMLYVWAA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.91, ALogP 5.2, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: JPRJMXZXANFYBK-CAPFRKAQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 466.56, ALogP 2.85, HBA 6, HBD 1, PSA 102.74, QED 0.52
Compound (SMILES): O=P(C(=NNc1ccc(Br)cc1)Nc1ccccc1)(N1CCOCC1)N1CCOCC1
InChIKey: QPIWJDMNIYKGFK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 508.36, ALogP 4.1, HBA 5, HBD 2, PSA 78.43, QED 0.26
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O
InChIKey: HXNQDCULQIWFTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.77, ALogP 1.29, HBA 7, HBD 1, PSA 90.87, QED 0.52
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WLRIYZCEELRCKN-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 467.51, ALogP 3.09, HBA 10, HBD 2, PSA 135.41, QED 0.29
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccc2c(c1)OCO2
InChIKey: VIOFFMUTCIKSLZ-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 360.37, ALogP 2.85, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: UTZTZPXQCVHERB-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 407.54, ALogP 4.55, HBA 5, HBD 0, PSA 49.58, QED 0.58
Compound (SMILES): Cc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIKey: AGWZQXYTEAGKGM-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 376.42, ALogP 2.7, HBA 6, HBD 0, PSA 72.75, QED 0.54
Compound (SMILES): O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HXKUZSPJWYJKHY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.46, ALogP 4.15, HBA 2, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnn2ccccc12
InChIKey: WSNCQCYNZNVYMV-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 269.28, ALogP 2.4, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC(C)C3
InChIKey: BPAPOPKXPYEWIU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.53, ALogP 3.96, HBA 8, HBD 1, PSA 93.41, QED 0.54
Compound (SMILES): CCc1nc(N2CCCC(C)C2)c2oc3ccccc3c2n1.Cl
InChIKey: CLNPXYYRYVXBDU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.39, ALogP 4.17, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIKey: LSZXXHVNJYQOLK-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 = 4189.23 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.99, ALogP 2.4, HBA 5, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(Br)o2)cc1
InChIKey: KBRDRANHTAYJQF-NTMALXAHSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.17, ALogP 3.6, HBA 4, HBD 1, PSA 75.26, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)CC1
InChIKey: WWWWKLIOSVCKBH-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 > 85401 nM (pChEMBL 4.068999767303467)
Descriptors: MW 394.48, ALogP 3.47, HBA 7, HBD 1, PSA 85.17, QED 0.73
Compound (SMILES): CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1
InChIKey: RWYBCMBCDOFZJB-ZDLGFXPLSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.49, ALogP 2.75, HBA 4, HBD 0, PSA 32.55, QED 0.28
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)n1
InChIKey: NFPAYMHTJZCVDP-RIYZIHGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.37, ALogP 3.29, HBA 6, HBD 3, PSA 129.31, QED 0.44
Compound (SMILES): CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3
InChIKey: LRRHINCDBOIOHX-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 374.45, ALogP 3.19, HBA 7, HBD 2, PSA 114.08, QED 0.72
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CCl)n1
InChIKey: UWNVVXSNBLERAQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.7, ALogP 1.94, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): c1ccc(Oc2cccc(CN3CCOCC3)c2)cc1
InChIKey: XWVYLNBXTARSIK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 269.34, ALogP 3.31, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21
InChIKey: QMKBGKTZOLCXAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.3, ALogP 3.35, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: MSWFUSXPDZBYKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.35, ALogP 3.74, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1
InChIKey: QXVJVMPNIXEIFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.45, ALogP 2.68, HBA 8, HBD 1, PSA 103.76, QED 0.59
Compound (SMILES): O=C(Nc1ccc2nc(S)sc2c1)c1ccccc1
InChIKey: SHXZWSLYYMNABN-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 286.38, ALogP 3.84, HBA 4, HBD 2, PSA 41.99, QED 0.7
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCO
InChIKey: GJHSHOPQCJVWHQ-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 354.41, ALogP 2.1, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: IBXMNPVXWLYPNM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.46, ALogP 2.73, HBA 6, HBD 1, PSA 88.08, QED 0.65
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: BPLBYKMATFCCPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.4, ALogP 2.58, HBA 8, HBD 1, PSA 148.81, QED 0.24
Compound (SMILES): COC(=O)c1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1
InChIKey: RUXHXCUDZVVGRO-LDADJPATSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.26, HBA 4, HBD 1, PSA 79.19, QED 0.52
Compound (SMILES): O=C(CCSCCC(=O)NCc1ccco1)NCc1ccco1
InChIKey: CEZASUFPAMQAHC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.41, ALogP 2.32, HBA 5, HBD 2, PSA 84.48, QED 0.65
Compound (SMILES): O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: UKBUMWYEYIGBMP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.49, ALogP 2.05, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CN(Cc1ccco1)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: VMTOLTXHEHDERM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.36, ALogP 3.03, HBA 6, HBD 0, PSA 91.14, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)CNC2CCCCC2)sc(C)c1C
InChIKey: IILBUJAVAXRVDV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.47, ALogP 3.4, HBA 5, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=c1oc(-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: GGSPMVSSOMZWMD-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 43920 nM (pChEMBL 4.360000133514404)
Descriptors: MW 269.32, ALogP 3.41, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): C=C(C(=O)c1ccccc1)C(C)CC(=O)c1ccccc1
InChIKey: OOADQCRZDPSFER-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.35, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c2ccccc2n1
InChIKey: HTZQTFJZCQZKBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.52, ALogP 4.99, HBA 5, HBD 0, PSA 32.26, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)sc2c1
InChIKey: SUBZYLZMYNBQLW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 5845 nM (pChEMBL 5.230000019073486)
Descriptors: MW 255.3, ALogP 3.66, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccc(C)cc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: KSEVUTUFUICEMN-MFOYZWKCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 463.49, ALogP 2.87, HBA 8, HBD 1, PSA 137.2, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CC2=NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1
InChIKey: FVJHAAUQVZVYSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.45, ALogP 3.53, HBA 4, HBD 2, PSA 87.63, QED 0.78
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2cccc(F)c2)o1
InChIKey: OZVUEEWLSMZGAU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.5, ALogP 4.94, HBA 3, HBD 2, PSA 40.77, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIKey: UYDHVGARWDXJPT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.27, ALogP 2.47, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC1(C)C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1
InChIKey: BCQYVFDKVZDNIE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 3.06, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(OC)cc2)n1
InChIKey: YYYFLKRZFMOJSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.29, ALogP 1.34, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CSc1nc(O)c(C(=O)O)cc1C#N
InChIKey: DHWIFHCOMJIINQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 210.21, ALogP 1.08, HBA 5, HBD 2, PSA 94.21, QED 0.71
Compound (SMILES): COc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1F.Cl
InChIKey: OFYKNKGCHNPWTQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)c2cnc(C)cn2)cc1
InChIKey: NZYMCXRRAARJMA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.29, ALogP 1.72, HBA 4, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NC(C)C1CC2CCC1C2
InChIKey: JZZZVLGAKIVPPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.43, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1
InChIKey: SYXAIJGEZLTDRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 4.46, HBA 6, HBD 0, PSA 70.15, QED 0.44
Compound (SMILES): CCc1ccc(OCCOCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1.Cl
InChIKey: JMRPOFROXSUVKS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.99, ALogP 3.48, HBA 5, HBD 1, PSA 45.17, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1
InChIKey: XALDFKAWLALTHN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.79, ALogP 3.86, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): CCCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: ZKBSOBUAVJKJIX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.35, ALogP 3.52, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: OKPRCZZOBQAZOL-YBEGLDIGSA-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.35, ALogP 3.06, HBA 6, HBD 0, PSA 102.89, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: TWZWDEXADVFOTP-SXGWCWSVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.53, ALogP 2.15, HBA 6, HBD 1, PSA 100.62, QED 0.73
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCCCN4CCc5ccccc5C4)cc3cc2c1
InChIKey: WGDNMYPCNLGSGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 4.64, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: RWKSFSALKPGFKO-JXMROGBWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.24, ALogP 1.67, HBA 3, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCCc1ccccc1
InChIKey: GWFYOSXXZXFIFE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.33, ALogP 2.01, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCCCC2)cc1OC
InChIKey: ABVCHPLRGDKQBL-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 428.49, ALogP 4.25, HBA 6, HBD 1, PSA 99.93, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21
InChIKey: AAEXTICMMYDGTO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  9920 nM (pChEMBL 5.002999782562256)
Descriptors: MW 301.42, ALogP 3.33, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): N#CC(C#N)=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: MSGKMZCBFGUJOX-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.52, ALogP 0.06, HBA 8, HBD 4, PSA 180.38, QED 0.33
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2cccc(F)c2)c1O
InChIKey: PIMBWGQKUSYHBN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1
InChIKey: CXCCBRGTEPQCTL-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 416.87, ALogP 5.02, HBA 3, HBD 3, PSA 83.12, QED 0.41
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
InChIKey: UCLQPKSPVFQXNS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.58, ALogP 5.7, HBA 5, HBD 1, PSA 87.79, QED 0.36