lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CC(C(=O)N2CCN(c3nsc4ccccc34)CC2)CCC1=O
InChIKey: XVOFSEJEHYAGJU-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 = 90691.22 nM (pChEMBL 4.039999961853027)
Descriptors: MW 372.49, ALogP 2.2, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): NC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1
InChIKey: JPMNNVYYXJTYQB-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 = 34343.01 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.46, ALogP 3.34, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): OCCNc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: JXKYWTYOSSRTEB-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 = 32635.97 nM (pChEMBL 4.489999771118164)
Descriptors: MW 324.39, ALogP 2.02, HBA 6, HBD 3, PSA 89.96, QED 0.67
Compound (SMILES): COc1cccc(-c2n[nH]c3c2CN(C(=O)c2cccc(=O)[nH]2)CC3)c1
InChIKey: ULTBTOFVVLEVOR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12940.12 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.38, ALogP 1.97, HBA 4, HBD 2, PSA 91.08, QED 0.76
Compound (SMILES): COc1nccnc1-c1cc(NC2CCNCC2)nc2[nH]ccc12
InChIKey: PMZDSBRKOXMHAB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34055.19 nM (pChEMBL 4.46999979019165)
Descriptors: MW 324.39, ALogP 2.19, HBA 6, HBD 3, PSA 87.75, QED 0.68
Compound (SMILES): O[C@]12CCNC[C@H]1CN(c1ncccc1Cl)CC2
InChIKey: JUKGWUHRTQYETC-GWCFXTLKSA-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 267.76, ALogP 1.29, HBA 4, HBD 2, PSA 48.39, QED 0.81
Compound (SMILES): CN1CCN([C@H]2CCN(C(=O)c3cc(Cl)cn3C)C[C@H]2CCCO)CC1
InChIKey: DQNOGLUVSKMPNH-WBVHZDCISA-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 382.94, ALogP 1.53, HBA 5, HBD 1, PSA 51.95, QED 0.84
Compound (SMILES): CC(C)CCn1c(=O)n(CCn2cccc2)c2cc(C(=O)O)cnc21
InChIKey: CBKGBJMPICXPTR-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 342.4, ALogP 2.44, HBA 6, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): Cc1nc(N)nc(C)c1CC(=O)N1CCC2(CC1)OCCCC2O
InChIKey: XVOQVOFKAQCMLB-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 334.42, ALogP 0.75, HBA 6, HBD 2, PSA 101.57, QED 0.83
Compound (SMILES): CCn1cc(CNc2ccc3nccnc3c2)cn1
InChIKey: NODKGFCWXGHTJO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9362.58 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.31, ALogP 2.46, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCCOCC1CCN(C(=O)Cn2cccc(OC)c2=O)C1
InChIKey: UMWJOPBWPBWDBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2012.84 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.38, ALogP 1.13, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccnc1)C2
InChIKey: QDZOFMRAVJLBNG-UONOGXRCSA-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 373.44, ALogP 0.8, HBA 6, HBD 0, PSA 96.36, QED 0.79
Compound (SMILES): Cn1cc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cc1C#N
InChIKey: BPODHMLTOOPCDV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27965.17 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.35, ALogP 2.51, HBA 5, HBD 2, PSA 107.21, QED 0.72
Compound (SMILES): CSc1nc(C)cc(N2CCC(c3ncc[nH]3)CC2)n1
InChIKey: NFLPELAMDZCUEA-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 289.41, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): CCCc1ccc(OC23CCCN(CC2)C3)c(OC)c1
InChIKey: GOMVKTOQURTJQW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38043.03 nM (pChEMBL 4.420000076293945)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cc1ncsc1CCC(=O)NCc1csc(N2CCCC2)n1
InChIKey: ZSTDTXBWZZLNIL-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.49, ALogP 2.76, HBA 6, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): FC(F)(F)CCc1ccnc(NC2CCOC2)n1
InChIKey: LQORODBHQFBGGX-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 261.25, ALogP 2.17, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): CN(C)c1ncc(-c2c(-c3ccccc3)ncn2C(CO)C(=O)O)cn1
InChIKey: DPKYNFXXJYYCQX-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 353.38, ALogP 1.69, HBA 7, HBD 2, PSA 104.37, QED 0.69
Compound (SMILES): CC(C)n1cnnc1CCNCc1cn(CCC(N)=O)c2ccccc12
InChIKey: RADZRQPONUACSG-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 354.46, ALogP 2.02, HBA 6, HBD 2, PSA 90.76, QED 0.58
Compound (SMILES): CSc1ccc2cc(CN(C)CCO)c(=O)[nH]c2c1
InChIKey: SQAWIHVONTTXJV-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 = 31352.74 nM (pChEMBL 4.5)
Descriptors: MW 278.38, ALogP 1.67, HBA 4, HBD 2, PSA 56.33, QED 0.82
Compound (SMILES): CC(=O)N[C@@H]1CN(c2nc(C(N)=O)cs2)C[C@H]1c1ccc(C)o1
InChIKey: IVQZULNUXLHTPL-GHMZBOCLSA-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 334.4, ALogP 1.25, HBA 6, HBD 2, PSA 101.46, QED 0.88
Compound (SMILES): CC(NC(=O)c1coc(COc2cccc(F)c2)n1)c1nnc(N)s1
InChIKey: JJCPNQPELFKMOG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 98730.89 nM (pChEMBL 4.010000228881836)
Descriptors: MW 363.37, ALogP 2.32, HBA 8, HBD 2, PSA 116.16, QED 0.69
Compound (SMILES): CNc1ncc(CN(C)C(=O)c2cccc(Cn3cccn3)c2)cn1
InChIKey: GYMRXIBOJVDICL-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 = 9965.74 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.04, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): NC(=O)c1csc(N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1
InChIKey: XLSSQZBOBUKQOQ-GHMZBOCLSA-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 326.42, ALogP -0.38, HBA 7, HBD 2, PSA 91.92, QED 0.77
Compound (SMILES): c1csc(CN2CCCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: ASYXJQBVLLWXRV-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 313.43, ALogP 2.73, HBA 5, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): NC(=O)c1cc2c(nc1Oc1cccc(CN3CCCC3)c1F)CCC2
InChIKey: FWUYCHDMYQFABA-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 355.41, ALogP 3.2, HBA 4, HBD 1, PSA 68.45, QED 0.89
Compound (SMILES): CC(=O)Cc1c(C)nn(-c2cncc(N)c2)c1C
InChIKey: ZDNABDUDAYLEQZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33395.23 nM (pChEMBL 4.480000019073486)
Descriptors: MW 244.3, ALogP 1.6, HBA 5, HBD 1, PSA 73.8, QED 0.89
Compound (SMILES): CN(C)C(C(=O)NCc1cc(C(C)(C)C)n[nH]1)c1ccc(F)cc1
InChIKey: HWKWHNAQOKHHMU-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 332.42, ALogP 2.77, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCOCC1CCN(C(=O)C(c2ccccc2F)N(C)C)CC1
InChIKey: VEQNYHRNTPSSTJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.42, ALogP 2.7, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CNC(=O)c1cn2cc(-c3ccccc3Cl)n(CC=C(C)C)c(=O)c2n1
InChIKey: FKRYKSUXGGZMSI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54627.26 nM (pChEMBL 4.260000228881836)
Descriptors: MW 370.84, ALogP 3.14, HBA 5, HBD 1, PSA 68.4, QED 0.72
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCCCC3)C2)c1=O
InChIKey: SFXOHBSQPZEWIH-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 = 4237.31 nM (pChEMBL 5.369999885559082)
Descriptors: MW 318.42, ALogP 2.43, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): CCC[C@@H]1CN(C(=O)c2cc3ccccc3cc2O)C[C@H]1N(C)C
InChIKey: BKVUIFWWSMLQSD-SJLPKXTDSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38029.18 nM (pChEMBL 4.420000076293945)
Descriptors: MW 326.44, ALogP 3.35, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCCO3)CC2)c1=O
InChIKey: VXOCRVVLFZTWDA-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 320.39, ALogP 1.42, HBA 5, HBD 0, PSA 60.77, QED 0.84
Compound (SMILES): COc1cccn(Cc2nnc(-c3cccc(F)c3)o2)c1=O
InChIKey: KZOHMLSPWUBUCA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12775.33 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.28, ALogP 2.09, HBA 6, HBD 0, PSA 70.15, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(c2nc(CCN)nc3sc(C)c(C)c23)CC1
InChIKey: ZIWPHUHDGXTNJK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19635.54 nM (pChEMBL 4.710000038146973)
Descriptors: MW 363.49, ALogP 2.09, HBA 7, HBD 1, PSA 84.58, QED 0.9
Compound (SMILES): CCOCCC(=O)N1CCc2cccc(S(=O)(=O)N3CCOCC3)c2C1
InChIKey: IXAMOJBUWPXBQK-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 = 20380.87 nM (pChEMBL 4.690000057220459)
Descriptors: MW 382.48, ALogP 1.02, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): Cc1cnc2c(C(=O)N3CCCC(OCc4ccccn4)C3)cnn2c1
InChIKey: XKKYSCXDDSOJQE-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 351.41, ALogP 2.25, HBA 6, HBD 0, PSA 72.62, QED 0.72
Compound (SMILES): NC(=O)c1ccccc1-n1cc(-c2cccc(C(=O)O)c2)cn1
InChIKey: FBFABQRWEXYGHK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 88112.94 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.31, ALogP 2.34, HBA 4, HBD 2, PSA 98.21, QED 0.77
Compound (SMILES): CC(c1ccco1)n1cc(-c2cc(CN3CCCC3)cs2)nn1
InChIKey: MWBAHXQQCGKHBE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 80906.8 nM (pChEMBL 4.090000152587891)
Descriptors: MW 328.44, ALogP 3.8, HBA 6, HBD 0, PSA 47.09, QED 0.71
Compound (SMILES): Cc1nonc1CN(C)c1nc(-c2cccnc2)nc2c1CCNC2
InChIKey: MSNBLCMYNQYEIH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18661.81 nM (pChEMBL 4.730000019073486)
Descriptors: MW 337.39, ALogP 1.51, HBA 8, HBD 1, PSA 92.86, QED 0.77
Compound (SMILES): N#Cc1cccc(N2CCC(CO)(CCCc3ccccc3)CC2)n1
InChIKey: FCODHYPZDINLOC-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 = 25482.34 nM (pChEMBL 4.590000152587891)
Descriptors: MW 335.45, ALogP 3.56, HBA 4, HBD 1, PSA 60.15, QED 0.88
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(F)c2O1
InChIKey: DYJKTTVGYMKLLJ-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 344.39, ALogP 1.51, HBA 6, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): NCC1Cc2cccc(-c3nccc(N4CCC(O)CC4)n3)c2O1
InChIKey: LGGUMMWYLKWOFZ-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 > 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 326.4, ALogP 1.37, HBA 6, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): CN(CC1CCN(c2ccccc2)C1)c1ccc(Cn2ccnc2)cn1
InChIKey: YFXGJTMVICUSIP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 98676.37 nM (pChEMBL 4.010000228881836)
Descriptors: MW 347.47, ALogP 3.29, HBA 5, HBD 0, PSA 37.19, QED 0.69
Compound (SMILES): Cc1nccnc1-n1c(COCC(=O)O)nc2c(C)cccc21
InChIKey: MRJOJFVSXKPTGI-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.33, ALogP 2.03, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): CCN1CC(C(=O)N2CCN(c3nsc4ccccc34)CC2)CCC1=O
InChIKey: XVOFSEJEHYAGJU-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 = 73016.63 nM (pChEMBL 4.139999866485596)
Descriptors: MW 372.49, ALogP 2.2, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): NC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1
InChIKey: JPMNNVYYXJTYQB-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 = 40429.27 nM (pChEMBL 4.389999866485596)
Descriptors: MW 325.46, ALogP 3.34, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): OCCNc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: JXKYWTYOSSRTEB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16186.11 nM (pChEMBL 4.789999961853027)
Descriptors: MW 324.39, ALogP 2.02, HBA 6, HBD 3, PSA 89.96, QED 0.67
Compound (SMILES): COc1cccc(-c2n[nH]c3c2CN(C(=O)c2cccc(=O)[nH]2)CC3)c1
InChIKey: ULTBTOFVVLEVOR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12874.35 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.38, ALogP 1.97, HBA 4, HBD 2, PSA 91.08, QED 0.76
Compound (SMILES): COc1nccnc1-c1cc(NC2CCNCC2)nc2[nH]ccc12
InChIKey: PMZDSBRKOXMHAB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 29839 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.39, ALogP 2.19, HBA 6, HBD 3, PSA 87.75, QED 0.68
Compound (SMILES): CCn1cc(CNc2ccc3nccnc3c2)cn1
InChIKey: NODKGFCWXGHTJO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8249.81 nM (pChEMBL 5.079999923706055)
Descriptors: MW 253.31, ALogP 2.46, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCCOCC1CCN(C(=O)Cn2cccc(OC)c2=O)C1
InChIKey: UMWJOPBWPBWDBX-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 308.38, ALogP 1.13, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): Cn1cc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cc1C#N
InChIKey: BPODHMLTOOPCDV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21705.59 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.35, ALogP 2.51, HBA 5, HBD 2, PSA 107.21, QED 0.72
Compound (SMILES): CCCc1ccc(OC23CCCN(CC2)C3)c(OC)c1
InChIKey: GOMVKTOQURTJQW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39530.08 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(NC(=O)c1coc(COc2cccc(F)c2)n1)c1nnc(N)s1
InChIKey: JJCPNQPELFKMOG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 60064.51 nM (pChEMBL 4.21999979019165)
Descriptors: MW 363.37, ALogP 2.32, HBA 8, HBD 2, PSA 116.16, QED 0.69
Compound (SMILES): CNc1ncc(CN(C)C(=O)c2cccc(Cn3cccn3)c2)cn1
InChIKey: GYMRXIBOJVDICL-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 336.4, ALogP 2.04, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CC(=O)Cc1c(C)nn(-c2cncc(N)c2)c1C
InChIKey: ZDNABDUDAYLEQZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30111.56 nM (pChEMBL 4.519999980926514)
Descriptors: MW 244.3, ALogP 1.6, HBA 5, HBD 1, PSA 73.8, QED 0.89
Compound (SMILES): CCOCC1CCN(C(=O)C(c2ccccc2F)N(C)C)CC1
InChIKey: VEQNYHRNTPSSTJ-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 322.42, ALogP 2.7, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CNC(=O)c1cn2cc(-c3ccccc3Cl)n(CC=C(C)C)c(=O)c2n1
InChIKey: FKRYKSUXGGZMSI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35951.12 nM (pChEMBL 4.440000057220459)
Descriptors: MW 370.84, ALogP 3.14, HBA 5, HBD 1, PSA 68.4, QED 0.72
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCCCC3)C2)c1=O
InChIKey: SFXOHBSQPZEWIH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8990.74 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.42, ALogP 2.43, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): CCC[C@@H]1CN(C(=O)c2cc3ccccc3cc2O)C[C@H]1N(C)C
InChIKey: BKVUIFWWSMLQSD-SJLPKXTDSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44950.59 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.44, ALogP 3.35, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): NCC1Cc2cc(Oc3cc(F)c(CN4CCCC4)c(F)c3)ccc2O1
InChIKey: PYIRBEGRMIDDCH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30194.29 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.4, ALogP 3.62, HBA 4, HBD 1, PSA 47.72, QED 0.88
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(F)c2O1
InChIKey: DYJKTTVGYMKLLJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28118.71 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.39, ALogP 1.51, HBA 6, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): NC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1
InChIKey: JPMNNVYYXJTYQB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22964.51 nM (pChEMBL 4.639999866485596)
Descriptors: MW 325.46, ALogP 3.34, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): OCCNc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: JXKYWTYOSSRTEB-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 = 30966.07 nM (pChEMBL 4.510000228881836)
Descriptors: MW 324.39, ALogP 2.02, HBA 6, HBD 3, PSA 89.96, QED 0.67
Compound (SMILES): CCn1cc(CNc2ccc3nccnc3c2)cn1
InChIKey: NODKGFCWXGHTJO-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 253.31, ALogP 2.46, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCCOCC1CCN(C(=O)Cn2cccc(OC)c2=O)C1
InChIKey: UMWJOPBWPBWDBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1033.85 nM (pChEMBL 5.989999771118164)
Descriptors: MW 308.38, ALogP 1.13, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCCCC3)C2)c1=O
InChIKey: SFXOHBSQPZEWIH-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 = 4444.62 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.42, ALogP 2.43, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCCO3)CC2)c1=O
InChIKey: VXOCRVVLFZTWDA-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 320.39, ALogP 1.42, HBA 5, HBD 0, PSA 60.77, QED 0.84
Compound (SMILES): NCC1Cc2cc(Oc3cc(F)c(CN4CCCC4)c(F)c3)ccc2O1
InChIKey: PYIRBEGRMIDDCH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 36941.36 nM (pChEMBL 4.429999828338623)
Descriptors: MW 360.4, ALogP 3.62, HBA 4, HBD 1, PSA 47.72, QED 0.88
Compound (SMILES): NC(=O)c1ccccc1-n1cc(-c2cccc(C(=O)O)c2)cn1
InChIKey: FBFABQRWEXYGHK-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 307.31, ALogP 2.34, HBA 4, HBD 2, PSA 98.21, QED 0.77
Compound (SMILES): NC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1
InChIKey: JPMNNVYYXJTYQB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22936.74 nM (pChEMBL 4.639999866485596)
Descriptors: MW 325.46, ALogP 3.34, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): OCCNc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: JXKYWTYOSSRTEB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14863.72 nM (pChEMBL 4.829999923706055)
Descriptors: MW 324.39, ALogP 2.02, HBA 6, HBD 3, PSA 89.96, QED 0.67
Compound (SMILES): CCCOCC1CCN(C(=O)Cn2cccc(OC)c2=O)C1
InChIKey: UMWJOPBWPBWDBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2083.34 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.38, ALogP 1.13, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCCCC3)C2)c1=O
InChIKey: SFXOHBSQPZEWIH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8083.09 nM (pChEMBL 5.090000152587891)
Descriptors: MW 318.42, ALogP 2.43, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(F)c2O1
InChIKey: DYJKTTVGYMKLLJ-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 = 20078.26 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 1.51, HBA 6, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): CCCOCC1CCN(C(=O)Cn2cccc(OC)c2=O)C1
InChIKey: UMWJOPBWPBWDBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1013.93 nM (pChEMBL 5.989999771118164)
Descriptors: MW 308.38, ALogP 1.13, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(F)c2O1
InChIKey: DYJKTTVGYMKLLJ-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 = 18741.63 nM (pChEMBL 4.730000019073486)
Descriptors: MW 344.39, ALogP 1.51, HBA 6, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): Cc1nn(C)c(C)c1CCC(=O)NCc1csc(N2CCCC2)n1
InChIKey: ACHCBNPQXZWBMS-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 347.49, ALogP 2.34, HBA 6, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): CNc1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIKey: GPAHHGALBMIQQX-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 = 27698.8 nM (pChEMBL 4.559999942779541)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): OCC1(CCOc2ccccc2)CCCN(c2ccc(Cl)cn2)C1
InChIKey: LKAKRZWGQTYBLU-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 = 29047.7 nM (pChEMBL 4.539999961853027)
Descriptors: MW 346.86, ALogP 3.78, HBA 4, HBD 1, PSA 45.59, QED 0.86
Compound (SMILES): COc1ccc(Oc2nccc3occc23)cc1CN1CCCC1
InChIKey: CLBYLIQAPUEVGO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 66089.86 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.38, ALogP 4.22, HBA 5, HBD 0, PSA 47.73, QED 0.7
Compound (SMILES): CSCc1ccc(N2CCC(C(O)Cc3ccccc3)CC2)nc1
InChIKey: OUXGEPCBVSCIBC-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 342.51, ALogP 3.76, HBA 4, HBD 1, PSA 36.36, QED 0.87
Compound (SMILES): Cc1ccc(CS(=O)(=O)NCc2ccco2)cc1
InChIKey: VRQDYPLSIHMKQO-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 265.33, ALogP 2.21, HBA 3, HBD 1, PSA 59.31, QED 0.9
Compound (SMILES): COCCC1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1
InChIKey: YOONZVXICSOSIR-UXHICEINSA-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 344.5, ALogP 2.47, HBA 4, HBD 2, PSA 44.73, QED 0.88
Compound (SMILES): O=S(=O)(c1c(N2CCCCC2)ccc2nonc12)N1CCCCC1
InChIKey: SDUBNJMWHKEUKG-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 = 26089.62 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.44, ALogP 2.39, HBA 6, HBD 0, PSA 79.54, QED 0.85
Compound (SMILES): Cc1cc(C)c2nc(CN[C@H]3CCCNC3)cc(O)c2c1
InChIKey: URXKMELMACPOCG-ZDUSSCGKSA-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 285.39, ALogP 2.4, HBA 4, HBD 3, PSA 57.18, QED 0.81
Compound (SMILES): COCCNc1nc2c(c(NCC3CCOC3)n1)CCNCC2
InChIKey: DZMJWZULTAVQRH-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 321.43, ALogP 0.67, HBA 7, HBD 3, PSA 80.33, QED 0.64
Compound (SMILES): Nc1cc(N2CCC(c3cc(Cc4ccccc4)n[nH]3)CC2)ccn1
InChIKey: MVIKBRZCEBFCJF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 69565.91 nM (pChEMBL 4.159999847412109)
Descriptors: MW 333.44, ALogP 3.36, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): CCN(CCO)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO
InChIKey: GROFXJOJFRKEDD-ZIAGYGMSSA-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 326.46, ALogP 1.05, HBA 5, HBD 2, PSA 64.01, QED 0.79
Compound (SMILES): O=c1[nH]c(NC2CCCC2)nc2nccc(-c3cccs3)c12
InChIKey: UWXDRMMFAMAEJD-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 = 8328.73 nM (pChEMBL 5.079999923706055)
Descriptors: MW 312.4, ALogP 3.4, HBA 5, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1cnn(CCCN2C(=O)CCc3ccccc32)c1
InChIKey: LLXICFSORCBYGO-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 269.35, ALogP 2.56, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): O=c1[nH]c(NC2CCCC2)nc2nccc(-c3ccco3)c12
InChIKey: WBIUOMVNIWMKLO-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 296.33, ALogP 2.93, HBA 5, HBD 2, PSA 83.81, QED 0.78
Compound (SMILES): COc1ccc(CNCC(O)c2cccc(O)c2)cc1Br
InChIKey: DMMYCBJHILDHHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.23, ALogP 2.99, HBA 4, HBD 3, PSA 61.72, QED 0.75
Compound (SMILES): CSc1nccc(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIKey: ZGYCBQDDKXUACM-ZIAGYGMSSA-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 322.48, ALogP 1.73, HBA 6, HBD 1, PSA 52.49, QED 0.66
Compound (SMILES): Cc1nonc1C1CCCN1Cc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: JXWNJCZFODZLTJ-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 369.45, ALogP 3.42, HBA 7, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(NCC(=O)O)nc3[nH]ccc23)n1
InChIKey: QYSRURGUPWDCQI-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 = 29923.83 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.3, ALogP 2.13, HBA 5, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): COc1ccc2c(C(=O)N(C)C)cc(-c3cnc(N)nc3)nc2c1
InChIKey: KPRBLKLUFHAFQM-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 = 30382.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 323.36, ALogP 1.98, HBA 6, HBD 1, PSA 94.23, QED 0.79
Compound (SMILES): FC(F)(F)c1nc(NC2CCCCC2)c2ccccc2n1
InChIKey: FRBRXDVSIXYEAU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.31, ALogP 4.39, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccncc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIKey: JONQCIPLLLHHIF-VQTJNVASSA-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 371.51, ALogP 1.87, HBA 5, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): c1ccc(Oc2cccc(OC34CCCN(CC3)C4)c2)cc1
InChIKey: IXGWZPUJDJIRNV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 53224.25 nM (pChEMBL 4.269999980926514)
Descriptors: MW 295.38, ALogP 4.1, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1nc[nH]c1CN1CCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIKey: RFLAATPVVTWBDS-ZDUSSCGKSA-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 318.4, ALogP 1.47, HBA 5, HBD 1, PSA 52.98, QED 0.93
Compound (SMILES): Cn1ncc(-c2cc(-c3cccc(O)c3)nc(N)c2C#N)c1C1CC1
InChIKey: PYTIWPOPYKMMED-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 61187.55 nM (pChEMBL 4.210000038146973)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 2, PSA 100.75, QED 0.77
Compound (SMILES): N#Cc1cc2c(=O)n(CC(O)C(F)(F)F)ccc2[nH]c1=O
InChIKey: WSOGRXUCPALDQM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.21, ALogP 0.48, HBA 5, HBD 2, PSA 98.88, QED 0.84
Compound (SMILES): CN(C)CCn1ccnc1C1CCN(c2cc(N)nc(N)n2)CC1
InChIKey: CFCUPINMXSQQJL-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 330.44, ALogP 0.78, HBA 8, HBD 2, PSA 102.12, QED 0.84
Compound (SMILES): COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C
InChIKey: XEMLBWBODHKSFX-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 330.39, ALogP 0.41, HBA 8, HBD 0, PSA 68.54, QED 0.8
Compound (SMILES): Cc1ccnc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)n1
InChIKey: KQNDOJRIIXLUPS-LSDHHAIUSA-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 300.41, ALogP 2.01, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)N(CCOC)Cc2c(C)nn(CC)c2C)o1
InChIKey: BMTCLQJOPOTUNY-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 349.43, ALogP 2.8, HBA 6, HBD 0, PSA 69.73, QED 0.7
Compound (SMILES): CCCOC(C)Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O
InChIKey: KLDYZDIHYYFRLI-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 = 28484.55 nM (pChEMBL 4.539999961853027)
Descriptors: MW 287.32, ALogP 1.38, HBA 5, HBD 1, PSA 87.88, QED 0.9
Compound (SMILES): COc1cccc(Cc2nc3c([nH]2)CC(C)(C)CNC3=O)c1OC
InChIKey: XPCGWFZKLNZCAX-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 329.4, ALogP 2.33, HBA 4, HBD 2, PSA 76.24, QED 0.9
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C/C=C/c1ccc(F)cc1)C2
InChIKey: DKJJWBZYBTWNCM-CMDLKFMISA-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 331.44, ALogP 2.92, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Cc1ccc(C)c(OC(C)C(=O)NCCNc2cccnc2)c1
InChIKey: BRKTWMIPLJBZBQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23396.7 nM (pChEMBL 4.630000114440918)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Cc1ccc2nc(CNCCCN3CCCC3=O)cc(O)c2c1
InChIKey: UHANDXVZRWBILR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 313.4, ALogP 2.35, HBA 4, HBD 2, PSA 65.46, QED 0.8
Compound (SMILES): COc1ccc(-n2ccnc2-c2ccc(C(=O)O)s2)cc1CO
InChIKey: RJIXUZIITFDAJT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27489.65 nM (pChEMBL 4.559999942779541)
Descriptors: MW 330.37, ALogP 2.8, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): c1ccc2sc(N3CCCN(c4ncnc5c4CCNC5)CC3)nc2c1
InChIKey: WPNSCPYHYAGGOF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 76919.72 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.49, ALogP 2.45, HBA 7, HBD 1, PSA 57.18, QED 0.75
Compound (SMILES): COc1cccc(CN2CCN(CC(C)C)C(=O)C2C)c1O
InChIKey: GKCQTHXKFKCZAC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6145.29 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.41, ALogP 2.09, HBA 4, HBD 1, PSA 53.01, QED 0.9
Compound (SMILES): COc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: AUPGAZIHGZOGQC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8084.67 nM (pChEMBL 5.090000152587891)
Descriptors: MW 318.34, ALogP 2.09, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): NC(=O)c1csc(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1
InChIKey: GMTLKCMNSPNHBI-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 370.44, ALogP 1.5, HBA 7, HBD 2, PSA 109.9, QED 0.72
Compound (SMILES): CN1C(=O)C2(CCN(c3nccc4occc34)CC2)c2ccccc21
InChIKey: YSZMJBVMIHXARM-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 333.39, ALogP 3.34, HBA 4, HBD 0, PSA 49.58, QED 0.69
Compound (SMILES): O=C(c1cccnc1SC/C=C/c1ccccc1)N1CCOCC(O)C1
InChIKey: CFHWAWCPLBQHJA-VMPITWQZSA-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 370.47, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.82
Compound (SMILES): COCCN(Cc1cnn(C)c1)CC1CCN(C(C)C)CC1
InChIKey: PUEWORJTYRFOBC-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 308.47, ALogP 1.99, HBA 5, HBD 0, PSA 33.53, QED 0.74