lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIKey: NYFTWOGVSSOLQI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 436.49, ALogP 2.76, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: VBQVQXUJHUUSJI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.4, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: GBSOXXSKZPYXRW-ZHACJKMWSA-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 329.36, ALogP 4.47, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccco2)on1
InChIKey: LFXRKYIBCBODDO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.23, ALogP 2.46, HBA 5, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1
InChIKey: ILGDIZUFDLDPCP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.34, ALogP 2.96, HBA 5, HBD 0, PSA 58.68, QED 0.73
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1
InChIKey: BFCPZHWEUPKSSX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 366.45, ALogP 2.9, HBA 6, HBD 2, PSA 90.01, QED 0.4
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KLBQRVWNJNBARY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.77, ALogP 4.05, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): O=C(C(=O)N1CCCC1CO)N1CCCC1CO
InChIKey: ICDYKMVHQOLHGK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.3, ALogP -1.05, HBA 4, HBD 2, PSA 81.08, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: VISBCDOLIBBOSG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.78, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1
InChIKey: WTAJHNPXWRFBGT-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 341.39, ALogP 2.78, HBA 7, HBD 1, PSA 85.08, QED 0.74
Compound (SMILES): CN(C)c1cccc(NC(=O)CCc2ccccc2)c1
InChIKey: RWEZWIBRMZEIAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 3.32, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCCC(C)C4)sc3nc12
InChIKey: HUEHMZLJWZUFFT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.44, ALogP 3.09, HBA 5, HBD 0, PSA 54.68, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIKey: SPKWURVTNBQCAB-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 451.27, ALogP 2.24, HBA 7, HBD 2, PSA 116.95, QED 0.67
Compound (SMILES): COc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1
InChIKey: ZYQFWYWHNJCNLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.2, ALogP 3.84, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNC(=O)c1ccccc1
InChIKey: BSOYHBVXLXBSIA-SSZFMOIBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 1.77, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): COc1cc2c(C(=O)NCc3ccc(C)o3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: FFYWTGVQTAIHMC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 3.51, HBA 6, HBD 1, PSA 82.7, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2cnnc2)cc1
InChIKey: KSSBPINERPXLSX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 238.27, ALogP 0.52, HBA 5, HBD 1, PSA 76.88, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: CPHAZNFZYCBFCM-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 439.46, ALogP 4.62, HBA 7, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1
InChIKey: BRIRDDPTXBNOHN-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 452.58, ALogP 3.71, HBA 6, HBD 0, PSA 69.89, QED 0.61
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIKey: PPVDTNRHLCMVJZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.41, ALogP 2.69, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)Nc1ccccc1
InChIKey: RJFXEJXAJQTQDL-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 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: VBZIOCNZYRBGID-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.61, ALogP 1.15, HBA 5, HBD 5, PSA 125.35, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GWFZTJXAMDOJAI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.49, ALogP 2.83, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): COc1cc(NC(S)=NCc2ccco2)cc(OC)c1
InChIKey: DDSRDDBAGUXGBV-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 292.36, ALogP 3.19, HBA 4, HBD 2, PSA 55.99, QED 0.5
Compound (SMILES): CSc1nc2ccccc2n1CC(=O)Nc1c(C)cccc1C
InChIKey: QZQHBBHCYWZBTR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.44, ALogP 4.01, HBA 4, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1
InChIKey: MQKZYWJFTZNVSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.27, ALogP 3.81, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1ccccc1-c1cncnc1N1CCNCC1
InChIKey: UPKNBTFIYOSOOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.34, ALogP 1.86, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)ccc1C
InChIKey: SAMARKHXVMCVCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.59, ALogP 4.89, HBA 5, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): O=C1C2C(C(=O)N1c1ccncc1)C1C=CC2C12CC2
InChIKey: QAVCKCYIYXBEKS-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 266.3, ALogP 1.78, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: BPFMLOQVCKVCAT-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 260.3, ALogP 4.07, HBA 3, HBD 1, PSA 62.95, QED 0.76
Compound (SMILES): Nc1nc(S)nc(O)c1-c1ccccc1
InChIKey: ZPQQTPVHDQLMHT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.27, ALogP 1.72, HBA 5, HBD 3, PSA 72.03, QED 0.5
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1C[n+]1ccccc1.[Cl-]
InChIKey: NSSUPCIEBVOTGE-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 332.38, ALogP 1.76, HBA 5, HBD 2, PSA 96.16, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(CN2CCCCCC2)cc1
InChIKey: AGGFZSYDRDIGDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.3, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1nc(SCC(O)CCl)c([N+](=O)[O-])[nH]1
InChIKey: ZWWUYKPJGJYICI-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.69, ALogP 1.32, HBA 5, HBD 2, PSA 92.05, QED 0.36
Compound (SMILES): Cc1ccnc(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: YGVSITNXBOVTTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)c2nnnn2-c2ccccc2)cc1OCC
InChIKey: NMUYZZACSBUASA-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 396.45, ALogP 2.53, HBA 8, HBD 1, PSA 94.4, QED 0.59
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)NC1CCCC1
InChIKey: UJRKABQSANBAON-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 441.51, ALogP 2.4, HBA 6, HBD 1, PSA 101.62, QED 0.66
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: IHSFVHMWNQTIBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.83, ALogP 3.07, HBA 5, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CCOc1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1
InChIKey: CGAOBRAYWQXINI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.46, ALogP 4.36, HBA 6, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C1CNC(=O)N1Cc1ccc(Br)cc1
InChIKey: AIROVDKGOPTATB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.1, ALogP 1.5, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: PTWCPRKIFCTWQM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.01, ALogP 4.48, HBA 7, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: BJJFVMUIJISVBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 3.51, HBA 5, HBD 2, PSA 100.92, QED 0.42
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cc1OC
InChIKey: KQBDTINBHZHSOT-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 446.5, ALogP 4.76, HBA 6, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: HWYFDSDCPUDQNR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.49, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1
InChIKey: PPSKPCACNUHZKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.89, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.54
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(Br)c1
InChIKey: SXUNYZRIGZNOBI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.74, ALogP 5.12, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): COC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: MEOMXTKGEFSZLA-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 386.47, ALogP 3.61, HBA 5, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1cccs1
InChIKey: BCEKOHHQOABXNG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.27, ALogP 2.97, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIKey: PRYBIJAJECYWEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.38, ALogP 3.4, HBA 5, HBD 1, PSA 76.86, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCCC2)cc1
InChIKey: FOOMCTDSZFNSOW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.53, ALogP 4.04, HBA 6, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: IVGUBFGEMLXSHE-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 417.35, ALogP 3.03, HBA 5, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC(N=C(S)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: NJKJUYGXSLUQBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.56, ALogP 3.81, HBA 3, HBD 3, PSA 70.56, QED 0.31
Compound (SMILES): Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1
InChIKey: PWRMMGYGLMKLTP-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 312.44, ALogP 3.63, HBA 3, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)C(S)=NCc3ccco3)c(O)nc12
InChIKey: ZMBYYZWZITVFLS-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 423.56, ALogP 5.39, HBA 5, HBD 2, PSA 61.86, QED 0.25
Compound (SMILES): Nc1cc(O)nc(SCCOc2ccccc2)n1
InChIKey: ILLCPLQLXPRYBC-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 263.32, ALogP 1.94, HBA 6, HBD 2, PSA 81.26, QED 0.49
Compound (SMILES): CC(=O)N1CC2(CC(=O)OC(C)C)CN(C(C)=O)CC(CC(=O)OC(C)C)(C1)C2=O
InChIKey: WLSOWIWTQQOCLG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.49, ALogP 0.94, HBA 7, HBD 0, PSA 110.29, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: MEDQLDZGAUFZDS-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 508.56, ALogP 2.62, HBA 7, HBD 3, PSA 139.51, QED 0.33
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1
InChIKey: UCTWNTJVBMCDCG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.35, ALogP 2.92, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CC(NC(=O)COc1ccccc1-c1ccccc1)c1ccccc1
InChIKey: OXZZDHLEOMDCOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.42, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C
InChIKey: OBJQUEBUWASXNP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.35, ALogP 1.93, HBA 6, HBD 1, PSA 94.19, QED 0.73
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCCn1ccnc1
InChIKey: YSSXGXPGNIHBBF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.93, ALogP 1.14, HBA 7, HBD 1, PSA 102.76, QED 0.58
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3Cc3ccco3)cc2)nc(C)n1
InChIKey: JXEGHXKTGIHCQG-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 565.64, ALogP 4.12, HBA 11, HBD 2, PSA 158.04, QED 0.24
Compound (SMILES): CCN1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: HWOPOPGWGSURMG-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 378.48, ALogP 1.94, HBA 6, HBD 3, PSA 100.6, QED 0.7
Compound (SMILES): Clc1cccc(Nc2ncnc3c2nc2n3CCCCC2)c1
InChIKey: HOMHLYHNEZMYEU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.79, ALogP 3.95, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1
InChIKey: LUJDPMMSYZQCHA-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 353.3, ALogP 3.46, HBA 4, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccccc1C)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: CPIXNXHUKRHVDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.61, ALogP 5.51, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): O=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIKey: YVFPHXNPPNDGRJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.32, ALogP 2.56, HBA 6, HBD 0, PSA 61.83, QED 0.64
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c1
InChIKey: VAIQDRZTKVZEQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 1.72, HBA 6, HBD 2, PSA 113.01, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: ITJLBJMAHXESLV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.31, ALogP 3.31, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): COc1ccc(Nc2c(-c3ccccn3)nc3ccc(Cl)cn23)cc1
InChIKey: GLTPHYRNIMZLKK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.81, ALogP 4.8, HBA 5, HBD 1, PSA 51.45, QED 0.57
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCc4ccccc4)cc32)c1
InChIKey: IBAJPBSHLMSDGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.62, ALogP 5.23, HBA 4, HBD 1, PSA 83.55, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]cnc21
InChIKey: ABVGDXLCJRFCOD-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 198.18, ALogP 1.19, HBA 3, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: QVDQGXJZOXCXMR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.98, ALogP 4.13, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: CVOLODLSAHURCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 1.53, HBA 7, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: UGRKKSWIDPTKJP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.59, ALogP 1.79, HBA 6, HBD 0, PSA 78.75, QED 0.72
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: XYIFIBGQTIXPLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 466.49, ALogP 4.82, HBA 6, HBD 0, PSA 97.55, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: JIMHYKLVPNWNCI-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 290.39, ALogP 3.18, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): O=C(O)CCCCCCCCCCCc1ccccc1
InChIKey: IXEHFJJSVBVZHI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.42, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=O)N(C)c1ccc(OCC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1
InChIKey: QRMUANGBMQEDNU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.36, ALogP 5.52, HBA 4, HBD 1, PSA 54.7, QED 0.41
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIKey: AFXACOWZTDHDGP-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 394.5, ALogP 3.59, HBA 7, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): CCCc1c(O)nc2ccccc2c1C
InChIKey: WITAVZMBKRKAHD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIKey: HGEGZSTYXAOYQV-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 285.39, ALogP 3.82, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O
InChIKey: ZJWHYONKHNUCIU-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 299.33, ALogP 2.87, HBA 3, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): Cc1c(C2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cnn1C
InChIKey: MVVMUSDUXLNKBD-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.44, ALogP 4.6, HBA 5, HBD 2, PSA 62.44, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1
InChIKey: WUHLJBQFJMHKAO-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 459.62, ALogP 5.38, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)cc1
InChIKey: SRDVDSFYLHPQTB-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 299.22, ALogP 3.99, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccccc1N
InChIKey: XHBFBMXITVTRGL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 240.31, ALogP 2.51, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): CCc1cc2c(O)nc(-c3ccccn3)nc2s1
InChIKey: CREYUURVAPLCCE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 257.32, ALogP 3.02, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: HWJVBJJKIFMZCH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.5, ALogP 4.47, HBA 5, HBD 0, PSA 33.01, QED 0.48