lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 48923.21 nM (pChEMBL 4.309999942779541)
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 = 24247.99 nM (pChEMBL 4.619999885559082)
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 = 65999.24 nM (pChEMBL 4.179999828338623)
Descriptors: MW 261.28, ALogP 1.31, HBA 6, HBD 1, PSA 79.37, QED 0.84
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 = 24598.1 nM (pChEMBL 4.610000133514404)
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 > 100000 nM (pChEMBL 4)
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 = 19751.75 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.42, ALogP 1.81, HBA 6, HBD 1, PSA 78.49, QED 0.89
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-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 = 22095.42 nM (pChEMBL 4.659999847412109)
Descriptors: MW 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CNc1nc2c(s1)C(c1cc(Cl)ccc1F)CC(=O)N2
InChIKey: BXNCGCUTPBSRIE-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 = 19361.02 nM (pChEMBL 4.710000038146973)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2C(F)(F)F)c2sc(N3CCOCC3)nc2N1
InChIKey: MAZRVKBMUTUOFM-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 = 10769.55 nM (pChEMBL 4.96999979019165)
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 = 33810.96 nM (pChEMBL 4.46999979019165)
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), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 7676.88 nM (pChEMBL 5.119999885559082)
Descriptors: MW 297.74, ALogP 2.99, HBA 4, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCCCC4)sc32)c1OC
InChIKey: WYAKDISWCAWWCM-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 = 2415.11 nM (pChEMBL 5.619999885559082)
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: 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 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 = 89732.93 nM (pChEMBL 4.050000190734863)
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: 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 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: 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 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: 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 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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 37782.16 nM (pChEMBL 4.420000076293945)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4562.99 nM (pChEMBL 5.340000152587891)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 5694.57 nM (pChEMBL 5.25)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1O
InChIKey: LWBXNFIKISJLRC-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 373.48, ALogP 4.28, HBA 6, HBD 2, PSA 79.61, QED 0.84
Compound (SMILES): O=C1CC(c2ccco2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIKey: MFLINBFISKNCJW-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 339.37, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2Nc1ccccc1Cl
InChIKey: JTSXGRICXGIDPR-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 = 14006.06 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.86, ALogP 3.79, HBA 4, HBD 2, PSA 66.89, QED 0.88
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1OC
InChIKey: WVWSTQWQUGANGT-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 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), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7842.3 nM (pChEMBL 5.110000133514404)
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: 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 = 2738.84 nM (pChEMBL 5.559999942779541)
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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 93479.17 nM (pChEMBL 4.03000020980835)
Descriptors: MW 295.31, ALogP 2.94, HBA 4, HBD 2, PSA 54.02, QED 0.9
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 = 22960.03 nM (pChEMBL 4.639999866485596)
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 > 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(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 > 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: 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 300.41, ALogP 2.01, HBA 4, HBD 0, PSA 49.33, QED 0.86
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) 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): COCCN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1=O
InChIKey: PYGHAAJDZNUSEJ-MNOVXSKESA-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 262.31, ALogP 0.02, HBA 5, HBD 0, PSA 58.56, QED 0.77
Compound (SMILES): COC(=O)c1ccc(OC)c(Cn2cc(N)cn2)c1
InChIKey: OBFBTOCZIBMEHS-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 261.28, ALogP 1.31, HBA 6, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)nc(N3CCC(N)CC3)n2)cc1
InChIKey: AEVSVHOZFJMYEL-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 350.39, ALogP 3.65, HBA 4, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-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 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CNc1nc2c(s1)C(c1cc(Cl)ccc1F)CC(=O)N2
InChIKey: BXNCGCUTPBSRIE-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 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c(OC)c1
InChIKey: UMXSEOHSVUGGJD-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 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 = 4418.55 nM (pChEMBL 5.360000133514404)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 6717.95 nM (pChEMBL 5.170000076293945)
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: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 81460.67 nM (pChEMBL 4.090000152587891)
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: 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 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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 41637.98 nM (pChEMBL 4.380000114440918)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 3501.61 nM (pChEMBL 5.460000038146973)
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: 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 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: 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 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: 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 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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3654.65 nM (pChEMBL 5.440000057220459)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2215.29 nM (pChEMBL 5.659999847412109)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1OC
InChIKey: WVWSTQWQUGANGT-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 = 5218.94 nM (pChEMBL 5.28000020980835)
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 = 15364.41 nM (pChEMBL 4.809999942779541)
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), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 3981.83 nM (pChEMBL 5.400000095367432)
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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 33141.89 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.31, ALogP 2.94, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CNc1nc2c(s1)C(c1c(Cl)cccc1Cl)CC(=O)N2
InChIKey: SBTJFNYPCIJVAV-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 = 89396.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
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 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 1.85, HBA 5, HBD 1, PSA 49.22, QED 0.82
Compound (SMILES): COCCN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1=O
InChIKey: PYGHAAJDZNUSEJ-MNOVXSKESA-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 262.31, ALogP 0.02, HBA 5, HBD 0, PSA 58.56, QED 0.77
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-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 = 2398.97 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CNc1nc2c(s1)C(c1cc(Cl)ccc1F)CC(=O)N2
InChIKey: BXNCGCUTPBSRIE-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 = 20632.27 nM (pChEMBL 4.679999828338623)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2C(F)(F)F)c2sc(N3CCOCC3)nc2N1
InChIKey: MAZRVKBMUTUOFM-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 383.4, ALogP 3.47, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIKey: IGCVJFYJGRWQSI-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 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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2570.74 nM (pChEMBL 5.590000152587891)
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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 22582.15 nM (pChEMBL 4.650000095367432)
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), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1443.74 nM (pChEMBL 5.840000152587891)
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: 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 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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 372.55 nM (pChEMBL 6.429999828338623)
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 = 2445.65 nM (pChEMBL 5.610000133514404)
Descriptors: MW 345.42, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CNc1nc2c(s1)C(c1cccc(Cl)c1Cl)CC(=O)N2
InChIKey: DFAFZNZFCNCWPC-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 = 11191.65 nM (pChEMBL 4.949999809265137)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 10259.11 nM (pChEMBL 4.989999771118164)
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: 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 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
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 = 12611.71 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.37, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1OC
InChIKey: WVWSTQWQUGANGT-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 = 4500.66 nM (pChEMBL 5.349999904632568)
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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 20417.7 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: 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 = 8568.26 nM (pChEMBL 5.070000171661377)
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 = 14611.14 nM (pChEMBL 4.829999923706055)
Descriptors: MW 295.31, ALogP 2.94, HBA 4, HBD 2, PSA 54.02, QED 0.9
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 = 17463.16 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
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) _High Tyrosine 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): 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 = 48535.79 nM (pChEMBL 4.309999942779541)
Descriptors: MW 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c(OC)c1
InChIKey: UMXSEOHSVUGGJD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 231.18 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1Cl)CC(=O)N2
InChIKey: GXCZORCPNBRLDR-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 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), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 4128.31 nM (pChEMBL 5.380000114440918)
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: 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 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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 34603.34 nM (pChEMBL 4.460000038146973)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 316.94 nM (pChEMBL 6.5)
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 = 2487.54 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.42, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1F)CC(=O)N2
InChIKey: DGNKGGKNASTKGN-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 = 93810.96 nM (pChEMBL 4.03000020980835)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1OC
InChIKey: WVWSTQWQUGANGT-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 = 10583.7 nM (pChEMBL 4.96999979019165)
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: 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 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: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 9516.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 305.36, ALogP 2.22, HBA 6, HBD 2, PSA 86.47, QED 0.91
Compound (SMILES): CNc1nc2c(s1)C(c1c(Cl)cccc1Cl)CC(=O)N2
InChIKey: SBTJFNYPCIJVAV-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): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-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 = 1342.62 nM (pChEMBL 5.869999885559082)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 16268.9 nM (pChEMBL 4.789999961853027)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 2798.09 nM (pChEMBL 5.550000190734863)
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: 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 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: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2785.85 nM (pChEMBL 5.550000190734863)
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: 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 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: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 92200.55 nM (pChEMBL 4.039999961853027)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 5456.43 nM (pChEMBL 5.260000228881836)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 4227.02 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: MUYBSJDLILZWJZ-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 = 10605.57 nM (pChEMBL 4.96999979019165)
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: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 4889.4 nM (pChEMBL 5.309999942779541)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C1CC(c2ccco2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIKey: MFLINBFISKNCJW-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 = 20832.81 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.37, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.75
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 = 90964.34 nM (pChEMBL 4.039999961853027)
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), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5667.59 nM (pChEMBL 5.25)
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: 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 305.36, ALogP 2.22, HBA 6, HBD 2, PSA 86.47, QED 0.91
Compound (SMILES): CNc1nc2c(s1)C(c1c(Cl)cccc1Cl)CC(=O)N2
InChIKey: SBTJFNYPCIJVAV-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 = 43171.67 nM (pChEMBL 4.369999885559082)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-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 = 29427.75 nM (pChEMBL 4.53000020980835)
Descriptors: MW 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c(OC)c1
InChIKey: UMXSEOHSVUGGJD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 259.35 nM (pChEMBL 6.590000152587891)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1Cl)CC(=O)N2
InChIKey: GXCZORCPNBRLDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2638.04 nM (pChEMBL 5.579999923706055)
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: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 74997.63 nM (pChEMBL 4.119999885559082)
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 = 6209.79 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.29, ALogP 3.22, HBA 5, HBD 1, PSA 54.46, QED 0.85
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 = 2069.69 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.42, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1F)CC(=O)N2
InChIKey: DGNKGGKNASTKGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2268.78 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C1CC(c2ccco2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIKey: MFLINBFISKNCJW-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 = 21647.09 nM (pChEMBL 4.670000076293945)
Descriptors: MW 339.37, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.75
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 = 876.01 nM (pChEMBL 6.059999942779541)
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 = 19190.78 nM (pChEMBL 4.71999979019165)
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), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 3843.67 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.36, ALogP 2.22, HBA 6, HBD 2, PSA 86.47, QED 0.91
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c(OC)c1
InChIKey: UMXSEOHSVUGGJD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 279.76 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1Cl)CC(=O)N2
InChIKey: GXCZORCPNBRLDR-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 = 7272.49 nM (pChEMBL 5.139999866485596)
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 = 346.05 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.48, ALogP 3.62, 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: 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 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: 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 345.42, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1F)CC(=O)N2
InChIKey: DGNKGGKNASTKGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2525.84 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89