lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1nc2ccccc2n1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: LAHSQHUSUVZVHG-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.3, ALogP 1.2, HBA 8, HBD 2, PSA 135.54, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: PXQDVFXXMVKPRB-MDWZQWPHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 3.72, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): CN1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1
InChIKey: ZWBYFQRXQGXFRE-FRKPEAEDSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.36, ALogP 2.18, HBA 5, HBD 1, PSA 71.83, QED 0.88
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CSc3ccccn3)c2)cc1
InChIKey: AVRUSNQJCTZOCI-ZVHZXABRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 4.16, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)c1ccccc1Cl
InChIKey: TYURSFSDLASZDN-JMAVEDQASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.73, ALogP 3.75, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccccc1
InChIKey: PVVBAGUAIVBWBE-UPINRHINSA-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 381.46, ALogP 3.47, HBA 7, HBD 1, PSA 85.31, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C(F)(F)F
InChIKey: ZEYNACLITBLICX-LHHJGKSTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 317.25, ALogP 2.38, HBA 7, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C)s2)c2ccccc2n1
InChIKey: NNHCIFIEOHNHGT-ZVHZXABRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccccc2)n1C
InChIKey: KDANUBQYZCPYAK-XNTDXEJSSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.37, ALogP 2.98, HBA 5, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIKey: IQYCJXZBMIAVSW-PXLXIMEGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.47, ALogP 4.22, HBA 4, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): CN(/N=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: IWOAVJSKIPNPKL-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 2.89, HBA 4, HBD 0, PSA 34.06, QED 0.62
Compound (SMILES): Oc1ccccc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: CHDRKZJGMVGURL-RGVLZGJSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.35, ALogP 4.47, HBA 4, HBD 2, PSA 65.96, QED 0.69
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccccc2Cl)c(=O)o1
InChIKey: KQGNPEBRJDJPJP-VIZOYTHASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCC2
InChIKey: PQDKZDOAEAIAGE-OVCLIPMQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.37, ALogP 3.92, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): Cc1cc(N(CCCl)CCCl)ccc1/C=N/NC(=O)c1ccco1
InChIKey: YUSOZANRPRLVOT-UDWIEESQSA-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 368.26, ALogP 3.64, HBA 4, HBD 1, PSA 57.84, QED 0.44
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=S)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)ccc2c1
InChIKey: LIPWYVNXMYDZET-TWKHWXDSSA-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 583.74, ALogP 3.42, HBA 8, HBD 2, PSA 104.73, QED 0.25
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccs1
InChIKey: RUEBODAYVGBGIW-OQLLNIDSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.4, ALogP 4.32, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCc1cccc(Cl)c1
InChIKey: LXWXXNAEICBAJF-GIJQJNRQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.82, ALogP 3.09, HBA 3, HBD 2, PSA 59.64, QED 0.5
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1
InChIKey: ATLCZWDEYFPENC-VYIQYICTSA-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 495.4, ALogP 5, HBA 5, HBD 1, PSA 74.66, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2-c2cccnc2)c1
InChIKey: KLGQQTFNYXCYNG-LZYBPNLTSA-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 326.34, ALogP 2.42, HBA 8, HBD 1, PSA 99.1, QED 0.34
Compound (SMILES): CC(/C=N\NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1
InChIKey: JISNCSCWBDGERG-NQNNONOWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.41, ALogP 3.55, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)c1
InChIKey: SSVFJKBFEZVCPG-BSYVCWPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: LKJHMFSAGKKMNI-VULFUBBASA-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 384.4, ALogP 5.92, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: OKUWPICMSLXCLZ-ZBJSNUHESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.45, ALogP 1.7, HBA 8, HBD 0, PSA 104.26, QED 0.33
Compound (SMILES): O=c1c(/C=N/c2cc(O)nc(S)n2)coc2c1ccc1ccccc12
InChIKey: UAYMKVKOOQOLLF-UFWORHAWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.37, ALogP 3.48, HBA 7, HBD 2, PSA 88.58, QED 0.25
Compound (SMILES): CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1
InChIKey: REKZQHGSLDPAMG-RVDMUPIBSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 278.42, ALogP 2.32, HBA 4, HBD 0, PSA 31.73, QED 0.63
Compound (SMILES): CC/C(=N\NC(=S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1
InChIKey: NNPZJJMJXISPLB-XQNSMLJCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.46, ALogP 5.01, HBA 3, HBD 2, PSA 45.65, QED 0.42
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1
InChIKey: VOTSMEYTINJVEA-LSFURLLWSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9473 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471.57, ALogP 2.46, HBA 12, HBD 2, PSA 149.47, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)C1c1ccco1
InChIKey: AEDSOYQNRBGKFU-PTNGSMBKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 1.51, HBA 10, HBD 1, PSA 126.9, QED 0.54
Compound (SMILES): CC(/C=N/n1c(S)nnc1C1CCCCC1)=C\c1ccccc1
InChIKey: DYJLDAJLALHJNM-QQWZAAIYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.47, ALogP 4.55, HBA 5, HBD 1, PSA 43.07, QED 0.66
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UFFVCSGVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UFFVCSGVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CCC(=O)O)c(O)c1ccccc12
InChIKey: RUZRZEJIFSSCIA-UFFVCSGVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.37, ALogP 3.67, HBA 6, HBD 2, PSA 109.33, QED 0.51
Compound (SMILES): CCN1CCCC1CNC(=O)Cc1c(-c2ccc(Cl)cc2)n[nH]c1C
InChIKey: HQRFMXWBGBYVIS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.89, ALogP 3.18, HBA 3, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2cccc(C(=O)Nc3n[nH]c(C4CCCO4)n3)c2)n1
InChIKey: HQWQPBIZKPDKOS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.4, ALogP 2.71, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): Cn1cnc2cc(NC(=O)c3n[nH]c4c3CCC4)ccc21
InChIKey: WZBBMGXOHZCXAC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 281.32, ALogP 2.04, HBA 4, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(NCCc1ccccn1)c1n[nH]c2c1CCC2
InChIKey: BGBUPPHKWFTPCU-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.31, ALogP 1.27, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3ncn(C(C)C)c(=O)c3c2)cc1
InChIKey: HWJMIWKULODLND-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.41, ALogP 3.17, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CC(=O)NC1CCCc2c1[nH]c1ccc(F)cc21
InChIKey: OEYSGCPCPXAZDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 15N-labeled recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by saturation transfer difference HSQC NMR analysis
Measurement: Kd = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 246.28, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)s1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: GUIBSYISULDMIO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.76, ALogP 2.47, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CC(=O)c1c(C)nn(CC(=O)Nc2ccc(Br)cc2)c1C
InChIKey: NTHWMPZTZFRAOQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6077.13 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.22, ALogP 3.1, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)c(C(C)=O)c2C)cc1
InChIKey: FVBFNHBOJYGWBD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17191.04 nM (pChEMBL 4.760000228881836)
Descriptors: MW 301.35, ALogP 2.35, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): O=C(C1=NN(Cc2ccccc2)c2ccccc2S1(=O)=O)N1CCCC1
InChIKey: PPELTUYDRYBXNJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 40638.24 nM (pChEMBL 4.389999866485596)
Descriptors: MW 369.45, ALogP 2.42, HBA 5, HBD 0, PSA 70.05, QED 0.83
Compound (SMILES): O=C(O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIKey: SCTYRAFYSKUGBQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 373.41, ALogP 3.09, HBA 5, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): O=C(NCc1cccs1)NCC(O)(c1cccs1)C1CC1
InChIKey: GWYBXTKOVXMHPM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.45, ALogP 2.91, HBA 4, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): O=C(NCC1(O)CCCC1)c1ccc2nsnc2c1
InChIKey: UIBPTMLOAMUSOI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.35, ALogP 1.73, HBA 5, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): CCc1ccc(S(=O)(=O)NCC2CCN(c3cnccn3)CC2)s1
InChIKey: SARKNNRIOLEIKI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 18367.18 nM (pChEMBL 4.739999771118164)
Descriptors: MW 366.51, ALogP 2.3, HBA 6, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)c1cccc(Cl)c1
InChIKey: KAQAGPXEQGABPF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 12168.22 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.91, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1cc(CNC(=O)c2ccno2)c(C)o1
InChIKey: MSODJCADKHMOPE-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 220.23, ALogP 1.81, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): Cc1cc(C(=O)NCc2cc(C)oc2C)no1
InChIKey: GZMVJYAAGLGJAP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.25, ALogP 2.12, HBA 4, HBD 1, PSA 68.27, QED 0.88
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1cc2n(n1)CCCO2
InChIKey: IRFNUVBYCOFHNI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.32, ALogP 1.47, HBA 5, HBD 2, PSA 84.83, QED 0.77
Compound (SMILES): CCNC(=O)c1cc2n(n1)CCCO2
InChIKey: KHFJGTAPEOLPLI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 195.22, ALogP 0.42, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): CCOC(=O)CNC(=O)c1cc2n(n1)CCCO2
InChIKey: UPPJHKFDBDXWGB-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 253.26, ALogP -0.04, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc3n(n2)CCCO3)n1
InChIKey: KNPXECAFBKSLSB-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.37, ALogP 1.48, HBA 8, HBD 1, PSA 95.34, QED 0.83
Compound (SMILES): CCS(=O)(=O)CCNC(=O)c1cc2n(n1)CCCO2
InChIKey: HUELGQZGVMPQQV-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.34, ALogP -0.17, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(C(F)(F)F)cc1
InChIKey: SIKACYHGOVLIMN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 22298.5 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.32, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): Cc1ccc(-n2nnc(C(=O)NCC3CCCCC3)n2)cc1
InChIKey: PDTXRYXSVVKRGY-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.38, ALogP 2.28, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): COc1ccc(-n2nnc(C(=O)NCC3CCCCC3)n2)cc1
InChIKey: MFILMDOXHFXSPQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.38, ALogP 1.98, HBA 6, HBD 1, PSA 81.93, QED 0.91
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cccnn3)CC2)cc1
InChIKey: IBTALLKIWFKSBS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.42, ALogP 1.5, HBA 7, HBD 0, PSA 98.69, QED 0.73
Compound (SMILES): Cc1cc(CNC(=O)c2cnoc2C)c(C)o1
InChIKey: NMJWBUGLJULWHZ-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 234.25, ALogP 2.12, HBA 4, HBD 1, PSA 68.27, QED 0.88
Compound (SMILES): Cc1nnsc1C(=O)NCc1nn(C)c2c1CCCC2
InChIKey: BMZCFECPKCSBIT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 291.38, ALogP 1.39, HBA 6, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2COCC3)c1
InChIKey: GLPJVXVGJWTQNC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.43, ALogP 1.42, HBA 5, HBD 1, PSA 73.22, QED 0.9
Compound (SMILES): CC[C@@H]1N(CC2CCC2)CCC[C@]12CCC(=O)N2Cc1ccncc1
InChIKey: BRBLGJOTFCQFSV-FPOVZHCZSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.5, ALogP 3.62, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1
InChIKey: VWYPOARAKHEICS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.39, ALogP 1.05, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): CC[C@@H]1N(Cc2cc(OC)cc(OC)c2)CCC[C@]12CCC(=O)N2C
InChIKey: IZWUDAIRPJLBGJ-ICSRJNTNSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.47, ALogP 3.07, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): c1cc(-c2ccc3c(c2)CCC32CCNCC2)ccn1
InChIKey: WRPOLRPOHUZVFH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.37, ALogP 3.32, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2CCO[C@H]3[C@@H](OCC4CC4)CC[C@@H]32)cc1F
InChIKey: RFAYZIUGOZUYTE-RYQLBKOJSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.4, ALogP 2.63, HBA 4, HBD 0, PSA 48, QED 0.82
Compound (SMILES): O=c1ccc2c(n1Cc1cccnc1)CCC(NCc1cccnc1)C2
InChIKey: PPCIVOWCPXPFEC-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.43, ALogP 2.33, HBA 5, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCn1cc2c(n1)C(COCC1CC1)CN(C(=O)c1cc(C)on1)C2
InChIKey: CMECWONOOGMQOQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.42, ALogP 2.37, HBA 6, HBD 0, PSA 73.39, QED 0.8
Compound (SMILES): CCOCC1CN(C(=O)c2cnoc2C)Cc2cn(CC3CC3)nc21
InChIKey: KMWIHJCEGDUEJM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.42, ALogP 2.37, HBA 6, HBD 0, PSA 73.39, QED 0.8
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21
InChIKey: UZGRUGFOEJQYFM-GMTAPVOTSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.38, ALogP -0.15, HBA 6, HBD 1, PSA 101.49, QED 0.83
Compound (SMILES): CCCS(=O)(=O)N1CCOC2(COCCN(C(C)=O)C2)C1
InChIKey: YGCQTSLPTNTKLJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.41, ALogP -0.32, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CC(=O)NCC(=O)N1Cc2cc(C#N)ccc2C1c1cnco1
InChIKey: HXBZPUDIJCSQRO-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.31, ALogP 1.11, HBA 5, HBD 1, PSA 99.23, QED 0.92
Compound (SMILES): N#Cc1ccc2c(c1)CN(C(=O)c1nc[nH]n1)C2c1cnco1
InChIKey: BNHVBCOJXBQTOR-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.29, ALogP 1.41, HBA 6, HBD 1, PSA 111.7, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CN(C(=O)C1CC=CC1)C2c1cnco1
InChIKey: GYUMVIQXCZNZDM-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.34, ALogP 2.94, HBA 4, HBD 0, PSA 70.13, QED 0.8
Compound (SMILES): CCN(C)C(=O)c1cc(-c2ccn(C(C)C)n2)n2ccccc12
InChIKey: OFDUYDHPRJCHET-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.4, ALogP 3.48, HBA 4, HBD 0, PSA 42.54, QED 0.74
Compound (SMILES): CN1C(=O)CC2(CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc21
InChIKey: SNXIVHKBYUGFJF-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.5, ALogP 2.84, HBA 4, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C(c1cnccn1)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1
InChIKey: FLNOCQGXIZPOCR-KBXCAEBGSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.37, ALogP 1.22, HBA 4, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): CN1C(=O)CC2(CCN(S(=O)(=O)C3CC3)CC2)c2ccccc21
InChIKey: NQQYCWXYAPEIIX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.44, ALogP 1.88, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): COCC1CN(C(=O)Cc2ccccn2)Cc2ncn(C)c21
InChIKey: DLRDBNWCPSSSRU-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.36, ALogP 1.13, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): COCCCN1CC2(CCCCN2C(=O)C2CCCCC2)CC1=O
InChIKey: GABLRGYGNJYEBB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.48, ALogP 2.59, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CC(C)CN1C[C@H]2CCN(C(=O)C3CCCO3)CC[C@H]2S1(=O)=O
InChIKey: YZNQPXZYDXYCNN-GIJJTGMTSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.48, ALogP 1.07, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CN(Cc1cccs1)C1CCC[C@@H]2CN(C(=O)c3cccn3C)C[C@H]12
InChIKey: UXHDDXAEKQYLKU-OEQNEYKNSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.52, ALogP 3.46, HBA 4, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): Cc1nc(CN2CCc3nc(N4CCCC4)nc(NC(C)C)c3C2)cs1
InChIKey: JXRIMFNAFOOGKN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14745.03 nM (pChEMBL 4.829999923706055)
Descriptors: MW 372.54, ALogP 3.22, HBA 7, HBD 1, PSA 57.18, QED 0.87
Compound (SMILES): Cc1nc(CN2CCc3nc(NC(C)C)nc(C)c3C2)cs1
InChIKey: ONXKXIPSRZJMJJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 64469.56 nM (pChEMBL 4.190000057220459)
Descriptors: MW 317.46, ALogP 2.93, HBA 6, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): CC(=O)NC1CCCc2c1[nH]c1ccc(F)cc21
InChIKey: OEYSGCPCPXAZDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 260000 nM (pChEMBL 3.5799999237060547)
Descriptors: MW 246.28, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CC(=O)c1c(C)nn(CC(=O)Nc2ccc(Br)cc2)c1C
InChIKey: NTHWMPZTZFRAOQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7127.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.22, ALogP 3.1, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)c(C(C)=O)c2C)cc1
InChIKey: FVBFNHBOJYGWBD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13953.87 nM (pChEMBL 4.860000133514404)
Descriptors: MW 301.35, ALogP 2.35, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): O=C(C1=NN(Cc2ccccc2)c2ccccc2S1(=O)=O)N1CCCC1
InChIKey: PPELTUYDRYBXNJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39547.16 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 2.42, HBA 5, HBD 0, PSA 70.05, QED 0.83
Compound (SMILES): CCc1ccc(S(=O)(=O)NCC2CCN(c3cnccn3)CC2)s1
InChIKey: SARKNNRIOLEIKI-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 29492.34 nM (pChEMBL 4.53000020980835)
Descriptors: MW 366.51, ALogP 2.3, HBA 6, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)c1cccc(Cl)c1
InChIKey: KAQAGPXEQGABPF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 20173.05 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.91, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(C(F)(F)F)cc1
InChIKey: SIKACYHGOVLIMN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 20378.4 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.32, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): Cc1nc(CN2CCc3nc(N4CCCC4)nc(NC(C)C)c3C2)cs1
InChIKey: JXRIMFNAFOOGKN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12108 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.54, ALogP 3.22, HBA 7, HBD 1, PSA 57.18, QED 0.87
Compound (SMILES): Cc1nc(CN2CCc3nc(NC(C)C)nc(C)c3C2)cs1
InChIKey: ONXKXIPSRZJMJJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 57711.49 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.46, ALogP 2.93, HBA 6, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): Cc1cc(C(=O)NCc2cc(C)oc2C)no1
InChIKey: GZMVJYAAGLGJAP-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 234.25, ALogP 2.12, HBA 4, HBD 1, PSA 68.27, QED 0.88
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nc(C)cs2)=C(C#N)C1c1cccs1
InChIKey: DBCSYFDELLOSOP-KNTRCKAVSA-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 460.61, ALogP 4.98, HBA 9, HBD 2, PSA 107.6, QED 0.56
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc(N)cc1
InChIKey: HSYPSUYBPAOGKB-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.34, ALogP 3.65, HBA 4, HBD 2, PSA 63.3, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1
InChIKey: IFNIPHXNGDAQIK-RGVLZGJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.25, ALogP 3.05, HBA 4, HBD 2, PSA 82, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: HQQAGEXTLIVRIV-CYSJBEJYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 4.74, HBA 5, HBD 1, PSA 80.9, QED 0.15
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
InChIKey: ZJZDWBMDIPWEIB-GIJQJNRQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5251 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.23, ALogP 2.65, HBA 5, HBD 3, PSA 95.3, QED 0.47
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
InChIKey: FCIINDKJSDJDMO-RGVLZGJSSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 2129 nM (pChEMBL 5.670000076293945)
Descriptors: MW 309.34, ALogP 4.14, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1
InChIKey: CYYZSGYEAZJPDJ-NTUHNPAUSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 323.7, ALogP 1.04, HBA 8, HBD 1, PSA 128.2, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: IFBWUVGRCCHEGR-YBFXNURJSA-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 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57