lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(CNCC(C)O)c2cc(C(=O)c3ccc(Br)cc3)oc12.Cl
InChIKey: GXFJMCPIMLDTDP-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 403.28, ALogP 3.6, HBA 5, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): CC(C)NC(=O)N1CCc2c(CNc3ncccn3)cncc2C1.Cl
InChIKey: LMPCIOCXITXJHU-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 326.4, ALogP 1.96, HBA 5, HBD 2, PSA 83.04, QED 0.9
Compound (SMILES): CC(O)CNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1.Cl
InChIKey: FGTRNBYSBRSIKV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 9299.33 nM (pChEMBL 5.03000020980835)
Descriptors: MW 329.4, ALogP 2.51, HBA 5, HBD 2, PSA 59.95, QED 0.82
Compound (SMILES): Cc1ccc(NCc2cncc3c2CCN(C(=O)C2CC=CC2)C3)nn1.Cl
InChIKey: FCWBDKKNCGNNPR-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.64, HBA 5, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): Cc1cc(C)n(CCCn2cncc2-c2ccc3c(c2)CC(C)N3C)n1.Cl
InChIKey: DJHQNXXSKRYUSV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23731.73 nM (pChEMBL 4.619999885559082)
Descriptors: MW 349.48, ALogP 3.83, HBA 5, HBD 0, PSA 38.88, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1CCn1cncc1-c1ccc2c(c1)CC(C)N2C.Cl
InChIKey: LDIGXEZTDCHOIW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43147.77 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.48, ALogP 3.52, HBA 5, HBD 0, PSA 38.88, QED 0.72
Compound (SMILES): Cc1nccn1CCCn1cncc1-c1ccc2c(c1)CCC(C)N2C.Cl
InChIKey: HQOGYMRCWHRJGI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6856.28 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.48, ALogP 3.92, HBA 5, HBD 0, PSA 38.88, QED 0.7
Compound (SMILES): CCN1c2ccc(-c3cncn3CCCn3ccnc3C)cc2CC1C.Cl
InChIKey: ZJNLBCASGRNYSA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39626.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.48, ALogP 3.92, HBA 5, HBD 0, PSA 38.88, QED 0.68
Compound (SMILES): Cl.O=C(Cn1c(-c2ccco2)cc2cccnc21)N1CCCC1
InChIKey: NHZJMFVQYNSTFO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21533.64 nM (pChEMBL 4.670000076293945)
Descriptors: MW 295.34, ALogP 2.92, HBA 4, HBD 0, PSA 51.27, QED 0.75
Compound (SMILES): Cc1nccn1CCCn1cncc1-c1ccc2c(c1)CC(C)N2C.Cl
InChIKey: KRZCFEFCWYLTDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20546.29 nM (pChEMBL 4.690000057220459)
Descriptors: MW 335.45, ALogP 3.53, HBA 5, HBD 0, PSA 38.88, QED 0.72
Compound (SMILES): Cc1nc(O)cc(C2(C)CCCNC2)n1.Cl
InChIKey: XXSGXZZHVBZCBS-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 207.28, ALogP 1.13, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): Cl.NC1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1
InChIKey: VKTABNOPLLPONW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46296.1 nM (pChEMBL 4.329999923706055)
Descriptors: MW 335.39, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1nccn1-c1cccc(C2CCCN2)n1.Cl
InChIKey: IILLHLSVMMMFIK-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 228.3, ALogP 2, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): CCn1nc(C)c(-c2cncn2Cc2ccccc2CN(C)C)c1C.Cl
InChIKey: HCFHSJKVOKHRQV-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 337.47, ALogP 3.49, HBA 5, HBD 0, PSA 38.88, QED 0.69
Compound (SMILES): C[C@H]1CN2C[C@H](O)CC2CN1Cc1ccc2nccnc2c1.Cl
InChIKey: SUSODJXUTNIXKZ-LHWKVEAWSA-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 298.39, ALogP 1.27, HBA 5, HBD 1, PSA 52.49, QED 0.9
Compound (SMILES): Cl.Fc1ccc(F)c(CN2CCC(c3cc4ncccc4cn3)CC2)c1
InChIKey: KHQXBALDPGYVKG-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 = 58417.13 nM (pChEMBL 4.230000019073486)
Descriptors: MW 339.39, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cl.Fc1cccc(CN2CCC(c3cc4ncccc4cn3)CC2)c1F
InChIKey: HOXNIBKUWCUTET-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 = 28534.18 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.39, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COc1ccc(C)cc1CN1CCC(c2cc3ncccc3cn2)CC1.Cl
InChIKey: FHLIVZYIPIVMLZ-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 = 14496.89 nM (pChEMBL 4.840000152587891)
Descriptors: MW 347.46, ALogP 4.33, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1csc(CCNCc2cnc3c(c2)c(C)nn3C)n1.Cl
InChIKey: DZFWAQGUBZBPCQ-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 301.42, ALogP 2.37, HBA 6, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cl.O=C1CC(NCc2cnc(N3CCCC3)nc2)CN1c1ccccc1
InChIKey: CNCDTPVVHDKFRG-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 337.43, ALogP 1.97, HBA 5, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): CCc1c(C)[nH]c(C(C)(N)CC)nc1=O.Cl
InChIKey: VTVFYWJRFCECAI-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 209.29, ALogP 1.22, HBA 3, HBD 2, PSA 71.77, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)NC(C)(C)CN)c(F)cc1F.Cl
InChIKey: FNAVRHPSOPMQAR-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 278.32, ALogP 1.29, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(C)(C)N)c(F)cc1F.Cl
InChIKey: KOHDGPZCQCZCFX-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 278.32, ALogP 1.29, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): COc1cc(CNC(C)Cn2ccnc2)cc2c1OCO2.Cl
InChIKey: AGASYQACKVIYFP-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 289.34, ALogP 1.8, HBA 6, HBD 1, PSA 57.54, QED 0.88
Compound (SMILES): COc1cc(CNCCn2ccnc2)cc2c1OCO2.Cl
InChIKey: SRUIWMFHKSWPEJ-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 275.31, ALogP 1.41, HBA 6, HBD 1, PSA 57.54, QED 0.81
Compound (SMILES): COc1c(CNC2CCc3c(Cl)cccc32)c(C)nn1C.Cl
InChIKey: UTEYGPOVDQQCMJ-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 305.81, ALogP 3.17, HBA 4, HBD 1, PSA 39.08, QED 0.94
Compound (SMILES): Cc1ccccc1CC(C)NCc1c(C)nn(C)c1N1CCOCC1.Cl
InChIKey: TZIQCRPDUGOSOB-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 342.49, ALogP 2.59, HBA 5, HBD 1, PSA 42.32, QED 0.88
Compound (SMILES): Cl.O=C(C1CC1)N1CCc2ccccc2C12CCNCC2
InChIKey: YALHFMWXFZTXOY-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 270.38, ALogP 2.06, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3nc(C4CCNCC4)ncc3C2)cc1.Cl
InChIKey: SWUVBFOOGJWDEN-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 372.49, ALogP 2, HBA 5, HBD 1, PSA 75.19, QED 0.89
Compound (SMILES): Cl.c1ccc(-c2ccc(C3CNCCO3)nc2)cc1
InChIKey: VANCSADPUZDJDK-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13662.91 nM (pChEMBL 4.860000133514404)
Descriptors: MW 240.31, ALogP 2.41, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1.Cl
InChIKey: SKHXYJQSOCDTJE-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13902.23 nM (pChEMBL 4.860000133514404)
Descriptors: MW 341.44, ALogP 3.8, HBA 6, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): COc1c(C)cc(CNCc2ccnc(N3CCOCC3)c2)cc1C.Cl
InChIKey: JRSBPFXCVKXRQL-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 341.46, ALogP 2.83, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): COc1ccc(CNCc2ccnc(N3CCCC3)c2)c(OC)c1.Cl
InChIKey: IKUJIKYATMEKMO-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 327.43, ALogP 2.99, HBA 5, HBD 1, PSA 46.62, QED 0.85
Compound (SMILES): COc1cc(CNCc2ccnc(N3CCCC3)c2)cc(OC)c1.Cl
InChIKey: XQVGVDXURXODTE-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 327.43, ALogP 2.99, HBA 5, HBD 1, PSA 46.62, QED 0.85
Compound (SMILES): Cl.c1cnc(N2CCCC(NCc3ccc(-n4ccnc4)cc3)C2)nc1
InChIKey: ZNSJDQGUOBIVDE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.43, ALogP 2.42, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): COCCN1CCCn2cnc(CNC3CCCC3)c2C1.Cl.Cl
InChIKey: DYSCLJUYHVUDCY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9129.29 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.43, ALogP 1.77, HBA 5, HBD 1, PSA 42.32, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCN(CC(O)C3CC3)CC2)cc1.Cl.Cl
InChIKey: IECNKUYJLMZXDI-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 331.46, ALogP 1, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): CNCCc1nc2cc(F)ccc2[nH]1.Cl.Cl
InChIKey: XTELGFSPFSHIRU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 47943.61 nM (pChEMBL 4.320000171661377)
Descriptors: MW 193.22, ALogP 1.46, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COCCOc1ccccc1C(=O)N1CCCCC1c1nccs1
InChIKey: ROIDIWRIQAECMA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 64223.38 nM (pChEMBL 4.190000057220459)
Descriptors: MW 346.45, ALogP 3.54, HBA 5, HBD 0, PSA 51.66, QED 0.75
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CCCN1CCCC1=O)CC2
InChIKey: LAWKCSYHUPISTR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55303.97 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.42, ALogP 1.02, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CCCS(N)(=O)=O)CC2
InChIKey: YUBLSADZZXSHOU-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 314.41, ALogP -0.31, HBA 6, HBD 1, PSA 98.29, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)co2)cc1
InChIKey: VZZHOHFVKLZAAT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14236.94 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.4, ALogP 2.3, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCNc3ncccn3)s2)c(C)c1
InChIKey: CPTHDTXYBOFTAB-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 = 14833.18 nM (pChEMBL 4.829999923706055)
Descriptors: MW 353.45, ALogP 3.06, HBA 6, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)no2)cc1
InChIKey: YWALHXVKYGENTF-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 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccs3)n1)CC2
InChIKey: PXNVRTNNGPLASB-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 = 51689.69 nM (pChEMBL 4.289999961853027)
Descriptors: MW 328.4, ALogP 2.06, HBA 7, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): CN(CC1CCCCC1)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1
InChIKey: UWNFQVZPVZERPY-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 = 6640.26 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.43, ALogP 2.98, HBA 5, HBD 1, PSA 87.94, QED 0.93
Compound (SMILES): CCc1n[nH]c(C2CN(C(=O)c3nc(C)n4ccccc34)CCO2)n1
InChIKey: INCIQHAPWOQJLQ-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 = 11724.07 nM (pChEMBL 4.929999828338623)
Descriptors: MW 340.39, ALogP 1.54, HBA 6, HBD 1, PSA 88.41, QED 0.78
Compound (SMILES): Cc1nc(C)c(C(=O)OCCNc2ncccc2C#N)s1
InChIKey: GVGMANDNXQJMER-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 7223.09 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.36, ALogP 2.3, HBA 7, HBD 1, PSA 87.9, QED 0.67
Compound (SMILES): Cc1nc(CN(C)C2CCN(Cc3ccc4ccccc4n3)C2)no1
InChIKey: ZKHLLZKAVRRBCR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39795.36 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.43, ALogP 2.63, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): Cc1cc(N2CCC(Cc3ccccc3)CC2)nc(-c2ccncc2)n1
InChIKey: JQUWRRVKMGJWOB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18409.34 nM (pChEMBL 4.739999771118164)
Descriptors: MW 344.46, ALogP 4.31, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Cc1nc(CN2CCCC2c2ccsc2)nc2ccccc12
InChIKey: DKEWJVQWAIGQSI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44130.04 nM (pChEMBL 4.360000133514404)
Descriptors: MW 309.44, ALogP 4.34, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1nc(CN2CCCC(N(C)Cc3cscn3)C2)no1
InChIKey: VSWKLCAPVMMNPS-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 26372.78 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.42, ALogP 1.93, HBA 7, HBD 0, PSA 58.29, QED 0.84
Compound (SMILES): Cc1nc2ccccc2nc1CN(C)CC1CCCN1c1cccnn1
InChIKey: ZJPOGJHUKIGWGD-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 = 50820.23 nM (pChEMBL 4.289999961853027)
Descriptors: MW 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): CC(C)c1nc(CC(=O)Nc2nc(CN3CCCCCC3)cs2)cs1
InChIKey: NCHIFXPPSKAARI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33496.78 nM (pChEMBL 4.46999979019165)
Descriptors: MW 378.57, ALogP 4.28, HBA 6, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccco3)o1)CC2
InChIKey: SOZAHUYRIFMWSN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43965.27 nM (pChEMBL 4.360000133514404)
Descriptors: MW 313.32, ALogP 0.98, HBA 8, HBD 0, PSA 90.19, QED 0.71
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-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 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccc(F)cc3)o1)CC2
InChIKey: YLRMKHNZPNAFRB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 83064.81 nM (pChEMBL 4.079999923706055)
Descriptors: MW 341.35, ALogP 1.53, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(CNCCn3cccn3)cs2)c1
InChIKey: ICEXQKWUPVLZSV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 11846.09 nM (pChEMBL 4.929999828338623)
Descriptors: MW 314.41, ALogP 2.81, HBA 6, HBD 1, PSA 51.97, QED 0.68
Compound (SMILES): Cl.Nc1cccnc1N1CCCCCC1
InChIKey: FZJVINGTDQNXTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17394 nM (pChEMBL 4.760000228881836)
Descriptors: MW 191.28, ALogP 2.04, HBA 3, HBD 1, PSA 42.15, QED 0.74
Compound (SMILES): CC(O)CNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1.Cl
InChIKey: FGTRNBYSBRSIKV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 9767.17 nM (pChEMBL 5.010000228881836)
Descriptors: MW 329.4, ALogP 2.51, HBA 5, HBD 2, PSA 59.95, QED 0.82
Compound (SMILES): Cc1cc(C)n(CCCn2cncc2-c2ccc3c(c2)CC(C)N3C)n1.Cl
InChIKey: DJHQNXXSKRYUSV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22221.39 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.48, ALogP 3.83, HBA 5, HBD 0, PSA 38.88, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1CCn1cncc1-c1ccc2c(c1)CC(C)N2C.Cl
InChIKey: LDIGXEZTDCHOIW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 42972.29 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.48, ALogP 3.52, HBA 5, HBD 0, PSA 38.88, QED 0.72
Compound (SMILES): Cc1nccn1CCCn1cncc1-c1ccc2c(c1)CCC(C)N2C.Cl
InChIKey: HQOGYMRCWHRJGI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7153.35 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.48, ALogP 3.92, HBA 5, HBD 0, PSA 38.88, QED 0.7
Compound (SMILES): CCN1c2ccc(-c3cncn3CCCn3ccnc3C)cc2CC1C.Cl
InChIKey: ZJNLBCASGRNYSA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 37541.8 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.48, ALogP 3.92, HBA 5, HBD 0, PSA 38.88, QED 0.68
Compound (SMILES): Cl.O=C(Cn1c(-c2ccco2)cc2cccnc21)N1CCCC1
InChIKey: NHZJMFVQYNSTFO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27904.4 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 2.92, HBA 4, HBD 0, PSA 51.27, QED 0.75
Compound (SMILES): Cc1nccn1CCCn1cncc1-c1ccc2c(c1)CC(C)N2C.Cl
InChIKey: KRZCFEFCWYLTDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22834.51 nM (pChEMBL 4.639999866485596)
Descriptors: MW 335.45, ALogP 3.53, HBA 5, HBD 0, PSA 38.88, QED 0.72
Compound (SMILES): Cl.NC1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1
InChIKey: VKTABNOPLLPONW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51163.27 nM (pChEMBL 4.289999961853027)
Descriptors: MW 335.39, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cl.Fc1ccc(F)c(CN2CCC(c3cc4ncccc4cn3)CC2)c1
InChIKey: KHQXBALDPGYVKG-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 = 43586.78 nM (pChEMBL 4.360000133514404)
Descriptors: MW 339.39, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cl.Fc1cccc(CN2CCC(c3cc4ncccc4cn3)CC2)c1F
InChIKey: HOXNIBKUWCUTET-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 = 56390.51 nM (pChEMBL 4.25)
Descriptors: MW 339.39, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COc1ccc(C)cc1CN1CCC(c2cc3ncccc3cn2)CC1.Cl
InChIKey: FHLIVZYIPIVMLZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17613.15 nM (pChEMBL 4.75)
Descriptors: MW 347.46, ALogP 4.33, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3nc(C4CCNCC4)ncc3C2)cc1.Cl
InChIKey: SWUVBFOOGJWDEN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 97140.48 nM (pChEMBL 4.010000228881836)
Descriptors: MW 372.49, ALogP 2, HBA 5, HBD 1, PSA 75.19, QED 0.89
Compound (SMILES): Cl.c1ccc(-c2ccc(C3CNCCO3)nc2)cc1
InChIKey: VANCSADPUZDJDK-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 12996.74 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.31, ALogP 2.41, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1.Cl
InChIKey: SKHXYJQSOCDTJE-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 12591.07 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 3.8, HBA 6, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): COCCN1CCCn2cnc(CNC3CCCC3)c2C1.Cl.Cl
InChIKey: DYSCLJUYHVUDCY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12823.65 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.43, ALogP 1.77, HBA 5, HBD 1, PSA 42.32, QED 0.87
Compound (SMILES): CNCCc1nc2cc(F)ccc2[nH]1.Cl.Cl
InChIKey: XTELGFSPFSHIRU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34806.99 nM (pChEMBL 4.460000038146973)
Descriptors: MW 193.22, ALogP 1.46, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CCCS(N)(=O)=O)CC2
InChIKey: YUBLSADZZXSHOU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 50946.18 nM (pChEMBL 4.289999961853027)
Descriptors: MW 314.41, ALogP -0.31, HBA 6, HBD 1, PSA 98.29, QED 0.78
Compound (SMILES): Cc1nc(C)c(C(=O)OCCNc2ncccc2C#N)s1
InChIKey: GVGMANDNXQJMER-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8260.8 nM (pChEMBL 5.079999923706055)
Descriptors: MW 302.36, ALogP 2.3, HBA 7, HBD 1, PSA 87.9, QED 0.67
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccco3)o1)CC2
InChIKey: SOZAHUYRIFMWSN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 59905.15 nM (pChEMBL 4.21999979019165)
Descriptors: MW 313.32, ALogP 0.98, HBA 8, HBD 0, PSA 90.19, QED 0.71
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-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 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cc1cc(C)n(CCCn2cncc2-c2ccc3c(c2)CC(C)N3C)n1.Cl
InChIKey: DJHQNXXSKRYUSV-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 349.48, ALogP 3.83, HBA 5, HBD 0, PSA 38.88, QED 0.7
Compound (SMILES): COc1ccc(C)cc1CN1CCC(c2cc3ncccc3cn2)CC1.Cl
InChIKey: FHLIVZYIPIVMLZ-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 = 14613.09 nM (pChEMBL 4.829999923706055)
Descriptors: MW 347.46, ALogP 4.33, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)co2)cc1
InChIKey: VZZHOHFVKLZAAT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 2.3, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)no2)cc1
InChIKey: YWALHXVKYGENTF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 85315.27 nM (pChEMBL 4.070000171661377)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccs3)n1)CC2
InChIKey: PXNVRTNNGPLASB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13094.81 nM (pChEMBL 4.880000114440918)
Descriptors: MW 328.4, ALogP 2.06, HBA 7, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccc(F)cc3)o1)CC2
InChIKey: YLRMKHNZPNAFRB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 70441.01 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.35, ALogP 1.53, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): COc1ccc(C)cc1CN1CCC(c2cc3ncccc3cn2)CC1.Cl
InChIKey: FHLIVZYIPIVMLZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23633.84 nM (pChEMBL 4.630000114440918)
Descriptors: MW 347.46, ALogP 4.33, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)co2)cc1
InChIKey: VZZHOHFVKLZAAT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25148.93 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.4, ALogP 2.3, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccs3)n1)CC2
InChIKey: PXNVRTNNGPLASB-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 = 65408.46 nM (pChEMBL 4.179999828338623)
Descriptors: MW 328.4, ALogP 2.06, HBA 7, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14592.05 nM (pChEMBL 4.840000152587891)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)co2)cc1
InChIKey: VZZHOHFVKLZAAT-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 = 52691.48 nM (pChEMBL 4.28000020980835)
Descriptors: MW 336.4, ALogP 2.3, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccs3)n1)CC2
InChIKey: PXNVRTNNGPLASB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11114.81 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.4, ALogP 2.06, HBA 7, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-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 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-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 = 77541.76 nM (pChEMBL 4.110000133514404)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VVUKQBRYAJFWQT-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 0.32, HBA 10, HBD 6, PSA 209.15, QED 0.3
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(C)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IXABRCKDCIDRTD-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.49, ALogP 0.35, HBA 10, HBD 5, PSA 200.36, QED 0.34
Compound (SMILES): CCN1CC(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=Nc2c(N)nc(N)nc21
InChIKey: KZFYYAOPKMGEHQ-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.52, ALogP 0.74, HBA 10, HBD 5, PSA 200.36, QED 0.32
Compound (SMILES): CCCCN1CC(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=Nc2c(N)nc(N)nc21
InChIKey: ZGFNXDAERAGYBG-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 512.57, ALogP 1.52, HBA 10, HBD 5, PSA 200.36, QED 0.28
Compound (SMILES): CCCCCCN1CC(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=Nc2c(N)nc(N)nc21
InChIKey: HQUPNEBKEPCRSG-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 540.63, ALogP 2.3, HBA 10, HBD 5, PSA 200.36, QED 0.22
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(CC2CCCCC2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WWONMRILQRTUMZ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 552.64, ALogP 2.3, HBA 10, HBD 5, PSA 200.36, QED 0.27
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccccc2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OWZNZEJMIDODOZ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.59, ALogP 1.92, HBA 10, HBD 5, PSA 200.36, QED 0.24
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DOUGGQRTFUJRNA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 615.48, ALogP 3.22, HBA 10, HBD 5, PSA 200.36, QED 0.21
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GOSZVQOYLQTNJQ-DEOSSOPVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 596.65, ALogP 3.07, HBA 10, HBD 5, PSA 200.36, QED 0.17
Compound (SMILES): CN(CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GLSBTKIRCIEEJO-YUZLPWPTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.48, ALogP 0.03, HBA 10, HBD 7, PSA 208.82, QED 0.27
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)N(CCCl)CCCl)O1
InChIKey: FACWRFJFXCBAEV-GIHRJZAFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Displacement of 2 x 10'-8 M of [1,2,3-3H]-triamcinolone acetonide from glucocorticoid receptor in soluble fraction of mouse L929 cells after 20 hrs
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 602.53, ALogP 4.34, HBA 7, HBD 1, PSA 102.37, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)N(CCCl)CCCl
InChIKey: IQGFQUCPOMICOL-OKKNSTDLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Displacement of 2 x 10'-8 M of [1,2,3-3H]-triamcinolone acetonide from glucocorticoid receptor in soluble fraction of mouse L929 cells after 20 hrs
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.49, ALogP 3.71, HBA 6, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSPOLTOVKJJDMF-PYMCNQPYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 472.51, ALogP 0.06, HBA 10, HBD 6, PSA 200.03, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: DDMGAAYEUNWXSI-XVSDJDOKSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1CO
InChIKey: WQCABYUOJVUOEC-JXOAFFINSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 assessed as decrease in hmdUMP hydrolysis preincubated for 30 mins followed by hmdUMP addition measured after 30 mins in presence of NADH
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.21, ALogP -3.24, HBA 9, HBD 6, PSA 191.54, QED 0.29
Compound (SMILES): Ic1ccccn1
InChIKey: CCZWSTFVHJPCEM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 205, ALogP 1.69, HBA 1, HBD 0, PSA 12.89, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cnc(-c2ccncc2)[nH]1
InChIKey: BBXMUHMGXQIBFV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 190.16, ALogP 1.38, HBA 4, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cnc(-c2cccnc2)[nH]1
InChIKey: GZSVKLUODXYAFX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 190.16, ALogP 1.38, HBA 4, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): N#Cc1cnc(-c2ccncc2)[nH]1
InChIKey: OBDWRFYHJJYVNU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 170.17, ALogP 1.34, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): O=C(O)c1nc(-c2ccncc2)[nH]c1C(=O)O
InChIKey: WABCMZMPPSJIPZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 233.18, ALogP 0.87, HBA 4, HBD 3, PSA 116.17, QED 0.72
Compound (SMILES): O=C(O)c1nc(-c2cccnc2)[nH]c1C(=O)O
InChIKey: HLANIEAGYFMGJV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.18, ALogP 0.87, HBA 4, HBD 3, PSA 116.17, QED 0.72
Compound (SMILES): N#Cc1nc(-c2ccncc2)[nH]c1C#N
InChIKey: XCXUKZHRUZJBCO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 195.19, ALogP 1.22, HBA 4, HBD 1, PSA 89.15, QED 0.74
Compound (SMILES): N#Cc1nc(-c2cccnc2)[nH]c1C#N
InChIKey: WQTDWSVOJGTEGU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 195.19, ALogP 1.22, HBA 4, HBD 1, PSA 89.15, QED 0.74
Compound (SMILES): N#Cc1nc(-c2ccncc2)[nH]c1C(N)=O
InChIKey: RNHPHGRIKASHLW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 213.2, ALogP 0.44, HBA 4, HBD 2, PSA 108.45, QED 0.75
Compound (SMILES): Brc1nc(-c2cccnc2)[nH]c1Br
InChIKey: WEICSKKJKFXPIJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.96, ALogP 3, HBA 2, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): FC(F)(F)c1cnc(-c2ccncc2)[nH]1
InChIKey: FUQVCTWCKFGEPE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl
InChIKey: IWEYZOZHECWNRI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.12, ALogP 3.93, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cc(-c2nc3cnccc3[nH]2)ccn1
InChIKey: NEAHTABRXFKZGG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CCCc1ccc(O)c(C(C)=O)c1O
InChIKey: NMAPMZGVYBPUKX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1556000 nM (pChEMBL 2.809999942779541)
Descriptors: MW 194.23, ALogP 2.25, HBA 3, HBD 2, PSA 57.53, QED 0.73