lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=C(C)C(N3CCc4ccccc4C3)=NS2(=O)=O)cc1
InChIKey: SVPDRCIIVWXDBK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 = 27106.16 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.46, ALogP 3.23, HBA 4, HBD 0, PSA 58.97, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)Cn2ncc(SCC(N)=O)c(Cl)c2=O)c1C
InChIKey: GRHYJXFZSNZDGB-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.86, ALogP 1.73, HBA 6, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCC(c1cccn1C)N(C)C
InChIKey: PNHFUEDDUZITRT-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.47, ALogP 1.92, HBA 5, HBD 1, PSA 63.57, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NCC(O)c2cccs2)c1
InChIKey: KCCJPFOAJYTQGZ-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 16902.42 nM (pChEMBL 4.769999980926514)
Descriptors: MW 277.35, ALogP 2.22, HBA 4, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1ncccc1C(=O)Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2
InChIKey: KWPGGNOTNJYVPC-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 394.48, ALogP 1.65, HBA 7, HBD 1, PSA 101.49, QED 0.83
Compound (SMILES): Cc1cnc2n(c1=O)CC(C(=O)Nc1cccc3cccnc13)CS2
InChIKey: OCSYCZPAJDUWEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 78578.9 nM (pChEMBL 4.110000133514404)
Descriptors: MW 352.42, ALogP 2.46, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): COC(=O)N1CCc2ccc(NC(=O)c3cn(C)nn3)cc2C1
InChIKey: HRCCAFVYAUFFEE-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 315.33, ALogP 1.19, HBA 6, HBD 1, PSA 89.35, QED 0.9
Compound (SMILES): O=C(Cn1ccc2c(Cl)cccc21)N1CCC2(CC1)OCCO2
InChIKey: ZAPSMMDORYMJIY-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.8, ALogP 2.66, HBA 4, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)ncc1=O)Nc1ccncc1
InChIKey: WJHOWPRPFGLZEB-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 306.33, ALogP 1.94, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)ncc1=O)Nc1nnc[nH]1
InChIKey: UWLSVELXBNDVSR-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 296.29, ALogP 0.67, HBA 6, HBD 2, PSA 105.56, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)Nc1ccccc1
InChIKey: UNOVHBUFLCZPFY-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 349.35, ALogP 1.67, HBA 6, HBD 1, PSA 89.23, QED 0.78
Compound (SMILES): CC(C)(C)n1ncc2c1NC(=O)CC2c1ccccc1
InChIKey: SUJMAXROUTWNTF-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 269.35, ALogP 3.11, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): O=C1CC(c2ccco2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIKey: MFLINBFISKNCJW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17339.06 nM (pChEMBL 4.760000228881836)
Descriptors: MW 339.37, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): COC(=O)Cn1cccc(S(=O)(=O)N2CCC(C)CC2)c1=O
InChIKey: YZKYXJFIRZBKMU-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 328.39, ALogP 0.44, HBA 6, HBD 0, PSA 85.68, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3cccc(F)c3)c2N1
InChIKey: PZTGFDRBKNCTKO-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 351.34, ALogP 3.18, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccccc3)c2N1
InChIKey: WREQTDXRORIXQC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17349.6 nM (pChEMBL 4.760000228881836)
Descriptors: MW 333.35, ALogP 3.04, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CC(C)c1cc2c(O)nc(CSCC(=O)O)nc2s1
InChIKey: VLXHBQREVKXSHN-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 7283.11 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.39, ALogP 2.84, HBA 6, HBD 2, PSA 83.31, QED 0.88
Compound (SMILES): O=C(Cn1nc2c(cc1=O)CSCC2)NC(Cc1ccccc1)C(=O)O
InChIKey: ZEUIMDPEWCJBIP-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.43, ALogP 0.84, HBA 6, HBD 2, PSA 101.29, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(C)c(C(=O)NC(CO)CCSC)s2)c1
InChIKey: PFIZBYZPQZQVLO-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 27318.27 nM (pChEMBL 4.559999942779541)
Descriptors: MW 366.51, ALogP 2.97, HBA 6, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C1CSC(c2ccsc2)c2sccc2N1
InChIKey: ICHYBWLUDOTZOV-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 267.4, ALogP 3.58, HBA 4, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2NCCc1ccccc1
InChIKey: LWEJWGVAVWFLPI-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 = 1745.31 nM (pChEMBL 5.760000228881836)
Descriptors: MW 353.47, ALogP 2.86, HBA 4, HBD 2, PSA 66.89, QED 0.87
Compound (SMILES): O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2Nc1ccccc1Cl
InChIKey: JTSXGRICXGIDPR-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.86, ALogP 3.79, HBA 4, HBD 2, PSA 66.89, QED 0.88
Compound (SMILES): O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2Nc1ccccc1
InChIKey: WWBWUFJKLDFPOG-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 325.41, ALogP 3.14, HBA 4, HBD 2, PSA 66.89, QED 0.91
Compound (SMILES): Cc1cc2nc(SCC(=O)N3CCCC3)n(-c3ccccc3)c(=O)c2[nH]1
InChIKey: UCBCGWHTFZJKDS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 80685.48 nM (pChEMBL 4.090000152587891)
Descriptors: MW 368.46, ALogP 2.74, HBA 5, HBD 1, PSA 70.99, QED 0.57
Compound (SMILES): CN1CCN(c2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)CC1
InChIKey: BNOMDGAFNAQEAW-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 356.36, ALogP 0.36, HBA 7, HBD 1, PSA 87.12, QED 0.71
Compound (SMILES): CCc1ccc(-n2c(=O)[nH]c3nc(N4CCSCC4)ncc3c2=O)cc1
InChIKey: WNWSPUCYLCZWOK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 369.45, ALogP 1.58, HBA 7, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): O=C(O)c1nnn(-c2ccc(OC(F)(F)F)cc2)c1-c1ccncc1
InChIKey: USYHTCNZDKZQPG-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 350.26, ALogP 2.93, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1OC
InChIKey: WVWSTQWQUGANGT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1196.7 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIKey: CQBLLNXLEGNJNV-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 46454.83 nM (pChEMBL 4.329999923706055)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N)sc32)c1OC
InChIKey: AOHMSQUIYJCECI-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 45341.23 nM (pChEMBL 4.340000152587891)
Descriptors: MW 305.36, ALogP 2.22, HBA 6, HBD 2, PSA 86.47, QED 0.91
Compound (SMILES): CNc1nc2c(s1)C(c1cccc(F)c1F)CC(=O)N2
InChIKey: HASVUIKLUCXREU-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 295.31, ALogP 2.94, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21
InChIKey: SWXYUUXBTCCKCD-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 = 16754.32 nM (pChEMBL 4.78000020980835)
Descriptors: MW 285.35, ALogP 1.67, HBA 4, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): O=C(COc1coc(CN2CCCCCC2)cc1=O)c1ccccc1
InChIKey: BIPVYIUJKUMMJL-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 341.41, ALogP 3.28, HBA 5, HBD 0, PSA 59.75, QED 0.75
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2cc(I)cn2)c1
InChIKey: ZMICDXZRWJNNLV-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 369.16, ALogP 2.33, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): O=C(CCn1ccc2cc(Br)ccc21)NCc1ccc(C(=O)O)cc1
InChIKey: SPVQVXSDDDPOSY-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 401.26, ALogP 3.81, HBA 3, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CNc1nc2c(s1)C(c1c(Cl)cccc1Cl)CC(=O)N2
InChIKey: SBTJFNYPCIJVAV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20782.75 nM (pChEMBL 4.679999828338623)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CC(=O)N1CCN(c2ccc3ccc(C(=O)NC4CCCC4)cn23)CC1
InChIKey: JTUWNBBDTWDECS-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.28, HBA 4, HBD 1, PSA 57.06, QED 0.92
Compound (SMILES): O=C(O)c1ccc2ccc(N3CCN(CC4CC4)CC3)n2c1
InChIKey: JNVNBAHEIXHNOU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 38641.11 nM (pChEMBL 4.409999847412109)
Descriptors: MW 299.37, ALogP 2.17, HBA 4, HBD 1, PSA 48.19, QED 0.94
Compound (SMILES): CC[C@H]1NCCC[C@]12CCC(=O)N2Cc1ccncc1
InChIKey: PNTHOLONQJBTRY-ZBFHGGJFSA-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 273.38, ALogP 2.1, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(NC1CC1)c1ccc2ccc(N3CCN(CC4CC4)CC3)n2c1
InChIKey: PHLDARUQWDWKNW-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.46, ALogP 2.36, HBA 4, HBD 1, PSA 39.99, QED 0.91
Compound (SMILES): Cc1cnc(N2CCC3(CCN(CC4CC4)C3=O)CC2)nc1
InChIKey: YCIPNVPHNIAAMD-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 300.41, ALogP 2.01, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CN(CC1CC1)c1ccc2ccc(C(=O)NCCN3CCOCC3)cn12
InChIKey: DGMQLEXFSYPXSM-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 1.85, HBA 5, HBD 1, PSA 49.22, QED 0.82
Compound (SMILES): CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccoc1)C2
InChIKey: GRQMQEROYKZPPG-ZBFHGGJFSA-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 308.38, ALogP 0.83, HBA 5, HBD 0, PSA 55.15, QED 0.78
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1ccsc1)C2
InChIKey: PRNNXFWFDJSKSD-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 291.42, ALogP 2.71, HBA 5, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): CCC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2
InChIKey: ZUTJBAYPQHVYSN-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 352.46, ALogP 1.72, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1ccc(OC)cc1)C2
InChIKey: ZBOASAXTMISWQI-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 315.42, ALogP 2.66, HBA 5, HBD 0, PSA 39.52, QED 0.82
Compound (SMILES): O=C([C@H]1CCCO1)N1CCc2ncnc(NC3CC3)c2CC1
InChIKey: JHIPZECNVWANCD-CQSZACIVSA-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 302.38, ALogP 1.16, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): Cc1ccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)nn1
InChIKey: HNQVMJIOWWINIC-IRXDYDNUSA-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 327.43, ALogP 2.14, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): O=C(C1=CCCC1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIKey: BLVINKHJKHRDIX-IKGGRYGDSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 2.33, HBA 4, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1
InChIKey: PHPPHYOWEVROEX-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 3.09, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(Cc3ccc(OC)cc3)C[C@H]12
InChIKey: CAKVJLAEFCYQEX-ARFHVFGLSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 0.68, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccco3)C[C@@H]2N1S(C)(=O)=O
InChIKey: SKAFZHLERKDENJ-MXWKQRLJSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP -0.5, HBA 5, HBD 1, PSA 99.93, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2ccco2)C1
InChIKey: FJOQACDVRDTZFN-JGGQBBKZSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 344.37, ALogP 1.81, HBA 5, HBD 1, PSA 84.92, QED 0.91
Compound (SMILES): Cc1ccc(N2CC3(CCN(c4nccs4)C3)C2)nn1
InChIKey: UTTPPEJJEOPGOY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.39, ALogP 1.96, HBA 6, HBD 0, PSA 45.15, QED 0.84
Compound (SMILES): COCCN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1=O
InChIKey: PYGHAAJDZNUSEJ-MNOVXSKESA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 0.02, HBA 5, HBD 0, PSA 58.56, QED 0.77
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCn2cnc(COCC3CC3)c2C1
InChIKey: VWZMZGYYVQWZTK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38375.9 nM (pChEMBL 4.420000076293945)
Descriptors: MW 350.42, ALogP 2.95, HBA 4, HBD 1, PSA 63.15, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)N2C[C@H]3C[C@H](C(=O)NC)[C@@H](C2)O3)cc1
InChIKey: VFDFURNGAMOHOB-QLFBSQMISA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 317.39, ALogP 1.62, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)CN(CC1CC1)C(=O)CO2
InChIKey: OYSORVSSNKAFPJ-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.42, ALogP 1.02, HBA 5, HBD 0, PSA 50.6, QED 0.83
Compound (SMILES): Cn1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cn1
InChIKey: LSRBCSWYYKLYAC-SJLPKXTDSA-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 342.4, ALogP 1.12, HBA 6, HBD 0, PSA 69.48, QED 0.81
Compound (SMILES): COCCC(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIKey: QQBVLXYWEQZRGZ-NVXWUHKLSA-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 320.39, ALogP 1.11, HBA 5, HBD 0, PSA 60.89, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)no1
InChIKey: JMCIJUXYWDARRY-CRAIPNDOSA-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 343.38, ALogP 1.68, HBA 6, HBD 0, PSA 77.69, QED 0.82
Compound (SMILES): N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(F)cc2)nc1N
InChIKey: MQRXUZWWWNYINL-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 = 19273.05 nM (pChEMBL 4.710000038146973)
Descriptors: MW 327.34, ALogP 2.28, HBA 6, HBD 2, PSA 115.59, QED 0.83
Compound (SMILES): CCn1cc(Cl)c(C(=O)NCCCN(C)C)n1
InChIKey: NLVJYMWKVZQPLZ-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 258.75, ALogP 1.24, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1cnc(NC(=O)C(C)Oc2ccc3c(c2)OCO3)s1
InChIKey: MBWSKXLERBUJMP-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 306.34, ALogP 2.59, HBA 6, HBD 1, PSA 69.68, QED 0.94
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(C)C(=O)Nc1ccccn1
InChIKey: JLMNTGVYWYEPRJ-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 312.3, ALogP 2.88, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): Cn1cc(I)c(C(=O)NCCCn2cc(Br)cn2)n1
InChIKey: IXUAYPWRCFQIIV-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 = 9338.94 nM (pChEMBL 5.03000020980835)
Descriptors: MW 438.07, ALogP 1.8, HBA 5, HBD 1, PSA 64.74, QED 0.57
Compound (SMILES): O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1N=CCC1(O)C(F)(F)F
InChIKey: XQMXTWJLKIXGCK-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 = 17329.1 nM (pChEMBL 4.760000228881836)
Descriptors: MW 388.73, ALogP 3.59, HBA 5, HBD 1, PSA 75.27, QED 0.87
Compound (SMILES): COC(=O)c1ccc(OC)c(Cn2cc(N)cn2)c1
InChIKey: OBFBTOCZIBMEHS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 56390.49 nM (pChEMBL 4.25)
Descriptors: MW 261.28, ALogP 1.31, HBA 6, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CCn1ncc(-c2cc(C(F)(F)F)nc(N3CCC(N)CC3)n2)c1C
InChIKey: DYPDEHNIUIWDOH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.38, ALogP 2.61, HBA 6, HBD 1, PSA 72.86, QED 0.92
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)nc(N3CCC(N)CC3)n2)cc1
InChIKey: AEVSVHOZFJMYEL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 26932.06 nM (pChEMBL 4.570000171661377)
Descriptors: MW 350.39, ALogP 3.65, HBA 4, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): CCCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1
InChIKey: IAIHLJPPAZVDFP-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 = 29560.89 nM (pChEMBL 4.53000020980835)
Descriptors: MW 362.23, ALogP 3.72, HBA 6, HBD 1, PSA 68.77, QED 0.72
Compound (SMILES): Cc1c(CN2CCOCC2)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIKey: BDCAIDNWRCWHPK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23275.09 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.42, ALogP 1.81, HBA 6, HBD 1, PSA 78.49, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccc(Cl)cc3)c2N1
InChIKey: RAZLUZWPIYZOCX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12434.63 nM (pChEMBL 4.909999847412109)
Descriptors: MW 367.79, ALogP 3.7, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccccc3F)c2N1
InChIKey: NZMMOLRUEMMASS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25158.13 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.34, ALogP 3.18, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccc(F)cc3)c2N1
InChIKey: OESBZLKBBRDLEL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21880.2 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.34, ALogP 3.18, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3cccc(Cl)c3)c2N1
InChIKey: KDZNANVEPBTBBE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 26529.14 nM (pChEMBL 4.579999923706055)
Descriptors: MW 367.79, ALogP 3.7, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CC1CCc2nc(O)c(C(=O)NCCCN3CCN(C)CC3)cc2C1
InChIKey: PTLMOAYOKCMLDG-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 = 37079.93 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.48, ALogP 1.28, HBA 5, HBD 2, PSA 68.7, QED 0.79
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 54773.9 nM (pChEMBL 4.260000228881836)
Descriptors: MW 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C1CC(c2ccccc2C(F)(F)F)c2sc(N3CCOCC3)nc2N1
InChIKey: MAZRVKBMUTUOFM-UHFFFAOYSA-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 383.4, ALogP 3.47, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c(OC)c1
InChIKey: UMXSEOHSVUGGJD-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): Nc1nc2c(s1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIKey: IGCVJFYJGRWQSI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3216.98 nM (pChEMBL 5.489999771118164)
Descriptors: MW 297.74, ALogP 2.99, HBA 4, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1Cl)CC(=O)N2
InChIKey: GXCZORCPNBRLDR-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.78, ALogP 3.31, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCCCC4)sc32)c1OC
InChIKey: WYAKDISWCAWWCM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 422.81 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.48, ALogP 3.62, HBA 6, HBD 1, PSA 63.69, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2Br)c2sc(N3CCOCC3)nc2N1
InChIKey: NUWOGYBURBOQRP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 6964.82 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.29, ALogP 3.22, HBA 5, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2nc(N3CCOCC3)sc21
InChIKey: ZAGXHWCKRNMVQP-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 86354.51 nM (pChEMBL 4.059999942779541)
Descriptors: MW 373.48, ALogP 3.24, HBA 6, HBD 1, PSA 63.69, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1
InChIKey: SUALKYLCBRELQJ-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 34061.71 nM (pChEMBL 4.46999979019165)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1
InChIKey: WINDBSWAPNXROW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1788.09 nM (pChEMBL 5.75)
Descriptors: MW 345.42, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CNc1nc2c(s1)C(c1ccc(F)cc1Cl)CC(=O)N2
InChIKey: XJXFFZRSFAORDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 15675.76 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1cccc(Cl)c1Cl)CC(=O)N2
InChIKey: DFAFZNZFCNCWPC-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 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CNc1nc2c(s1)C(c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: MUYBSJDLILZWJZ-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 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1F)CC(=O)N2
InChIKey: DGNKGGKNASTKGN-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 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cc1cccc(-c2cc(C(=O)O)sn2)c1
InChIKey: WNNIZAJYCPMOCB-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 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): COc1ccc(-c2ccnc3nc(N4CCCCC4)[nH]c(=O)c23)cc1
InChIKey: PAFRKYDLWJKTNI-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 = 3936.76 nM (pChEMBL 5.409999847412109)
Descriptors: MW 336.4, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): COc1ccccc1-c1ccnc2nc(N3CCCCC3)[nH]c(=O)c12
InChIKey: QJNNYJAQHNYGAS-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 = 13947.81 nM (pChEMBL 4.860000133514404)
Descriptors: MW 336.4, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): Cc1[nH]/c(=N\C(=O)c2csc(NC3CCCC3)n2)sc1C
InChIKey: JEGOYEFTKDNBDY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18189.75 nM (pChEMBL 4.739999771118164)
Descriptors: MW 322.46, ALogP 3.25, HBA 5, HBD 2, PSA 70.14, QED 0.91
Compound (SMILES): Cc1cs/c(=N/C(=O)c2csc(NCC(C)C)n2)[nH]1
InChIKey: FPPASSOVKJFKGG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46890.76 nM (pChEMBL 4.329999923706055)
Descriptors: MW 296.42, ALogP 2.65, HBA 5, HBD 2, PSA 70.14, QED 0.91
Compound (SMILES): NC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIKey: CWLQQNBKZWASIA-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 10487.03 nM (pChEMBL 4.980000019073486)
Descriptors: MW 263.21, ALogP 0.48, HBA 7, HBD 1, PSA 109.7, QED 0.85
Compound (SMILES): COc1ccc(C2=C(C)C(N3CCc4ccccc4C3)=NS2(=O)=O)cc1
InChIKey: SVPDRCIIVWXDBK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 = 23991.48 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.46, ALogP 3.23, HBA 4, HBD 0, PSA 58.97, QED 0.82
Compound (SMILES): COc1cccc(C(=O)NCC(O)c2cccs2)c1
InChIKey: KCCJPFOAJYTQGZ-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 18441.84 nM (pChEMBL 4.730000019073486)
Descriptors: MW 277.35, ALogP 2.22, HBA 4, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): Cc1cnc2n(c1=O)CC(C(=O)Nc1cccc3cccnc13)CS2
InChIKey: OCSYCZPAJDUWEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 68565.29 nM (pChEMBL 4.159999847412109)
Descriptors: MW 352.42, ALogP 2.46, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): O=C1CC(c2ccco2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIKey: MFLINBFISKNCJW-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 339.37, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): COC(=O)Cn1cccc(S(=O)(=O)N2CCC(C)CC2)c1=O
InChIKey: YZKYXJFIRZBKMU-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 0.44, HBA 6, HBD 0, PSA 85.68, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccccc3)c2N1
InChIKey: WREQTDXRORIXQC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20067.14 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.35, ALogP 3.04, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CC(C)c1cc2c(O)nc(CSCC(=O)O)nc2s1
InChIKey: VLXHBQREVKXSHN-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8235.95 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.39, ALogP 2.84, HBA 6, HBD 2, PSA 83.31, QED 0.88
Compound (SMILES): COc1cccc(-c2nc(C)c(C(=O)NC(CO)CCSC)s2)c1
InChIKey: PFIZBYZPQZQVLO-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 32296.69 nM (pChEMBL 4.489999771118164)
Descriptors: MW 366.51, ALogP 2.97, HBA 6, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): Cc1cc2nc(SCC(=O)N3CCCC3)n(-c3ccccc3)c(=O)c2[nH]1
InChIKey: UCBCGWHTFZJKDS-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 368.46, ALogP 2.74, HBA 5, HBD 1, PSA 70.99, QED 0.57
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1OC
InChIKey: WVWSTQWQUGANGT-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 85802.22 nM (pChEMBL 4.070000171661377)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIKey: CQBLLNXLEGNJNV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 20436.34 nM (pChEMBL 4.690000057220459)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N)sc32)c1OC
InChIKey: AOHMSQUIYJCECI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1207.8 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.36, ALogP 2.22, HBA 6, HBD 2, PSA 86.47, QED 0.91
Compound (SMILES): CNc1nc2c(s1)C(c1cccc(F)c1F)CC(=O)N2
InChIKey: HASVUIKLUCXREU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 22549.52 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.31, ALogP 2.94, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21
InChIKey: SWXYUUXBTCCKCD-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 = 19396.62 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.35, ALogP 1.67, HBA 4, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): O=C(CCn1ccc2cc(Br)ccc21)NCc1ccc(C(=O)O)cc1
InChIKey: SPVQVXSDDDPOSY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 66873.05 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.26, ALogP 3.81, HBA 3, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CNc1nc2c(s1)C(c1c(Cl)cccc1Cl)CC(=O)N2
InChIKey: SBTJFNYPCIJVAV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 21312.29 nM (pChEMBL 4.670000076293945)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CC(=O)N1CCN(c2ccc3ccc(C(=O)NC4CCCC4)cn23)CC1
InChIKey: JTUWNBBDTWDECS-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 41075.52 nM (pChEMBL 4.389999866485596)
Descriptors: MW 354.45, ALogP 2.28, HBA 4, HBD 1, PSA 57.06, QED 0.92
Compound (SMILES): O=C(O)c1ccc2ccc(N3CCN(CC4CC4)CC3)n2c1
InChIKey: JNVNBAHEIXHNOU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 57726.91 nM (pChEMBL 4.239999771118164)
Descriptors: MW 299.37, ALogP 2.17, HBA 4, HBD 1, PSA 48.19, QED 0.94
Compound (SMILES): O=C(NC1CC1)c1ccc2ccc(N3CCN(CC4CC4)CC3)n2c1
InChIKey: PHLDARUQWDWKNW-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 41129.89 nM (pChEMBL 4.389999866485596)
Descriptors: MW 338.46, ALogP 2.36, HBA 4, HBD 1, PSA 39.99, QED 0.91
Compound (SMILES): CN(CC1CC1)c1ccc2ccc(C(=O)NCCN3CCOCC3)cn12
InChIKey: DGMQLEXFSYPXSM-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 94446.67 nM (pChEMBL 4.03000020980835)
Descriptors: MW 356.47, ALogP 1.85, HBA 5, HBD 1, PSA 49.22, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1
InChIKey: PHPPHYOWEVROEX-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 3.09, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(Cc3ccc(OC)cc3)C[C@H]12
InChIKey: CAKVJLAEFCYQEX-ARFHVFGLSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 0.68, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCn2cnc(COCC3CC3)c2C1
InChIKey: VWZMZGYYVQWZTK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25700.75 nM (pChEMBL 4.590000152587891)
Descriptors: MW 350.42, ALogP 2.95, HBA 4, HBD 1, PSA 63.15, QED 0.77
Compound (SMILES): N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(F)cc2)nc1N
InChIKey: MQRXUZWWWNYINL-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 = 21808.16 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.34, ALogP 2.28, HBA 6, HBD 2, PSA 115.59, QED 0.83