lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1cc(Br)c2c(c1)OCCO2)C(N)=O
InChIKey: CESLYJIKVJDHKL-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 329.15, ALogP 0.82, HBA 4, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2nc3ccccc3nc2C)n1
InChIKey: UDOXTWGXPFOKBV-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 336.44, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C(C)(C)C)no1)CC2
InChIKey: XLVGAIZLWCPSPV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25440.18 nM (pChEMBL 4.590000152587891)
Descriptors: MW 303.37, ALogP 1.02, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cc1cccc(-c2noc(CN3CCc4nn(C)c(=O)cc4C3)n2)c1
InChIKey: NNEUHYCAKGDLSG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9380.59 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): CC(OCC1CC1)C(=O)N1CCCN(Cc2cnn(C)c2)CC1
InChIKey: ZGVOZLNBBQSHGM-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 320.44, ALogP 1.27, HBA 5, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): CC(OCC1CC1)C(=O)N1CCCN(Cc2nccn2C)CC1
InChIKey: FKJIONDAHFUPGZ-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 320.44, ALogP 1.27, HBA 5, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCc3nnc(N)cc3C2)c(C)n1-c1cccnc1
InChIKey: GWLFRZVFUDXHGN-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 348.41, ALogP 2.06, HBA 6, HBD 1, PSA 89.93, QED 0.77
Compound (SMILES): Cc1nc(CN2CCCN(C(=O)C(C)OCC3CC3)CC2)cs1
InChIKey: PPRXISHFJTZOHO-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 337.49, ALogP 2.3, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(CN3CCC(C(=O)N(C)C)CC3)cs2)o1
InChIKey: NQOOPCVSQSSUJQ-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 46291.45 nM (pChEMBL 4.329999923706055)
Descriptors: MW 333.46, ALogP 3.01, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=S(=O)(CCN1CCOC(Cn2cccn2)C1)C(F)(F)F
InChIKey: OSBAOLZENBYALZ-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 327.33, ALogP 0.52, HBA 6, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): O=C(Cc1csc(-c2ccco2)n1)N1CCN(c2cnccn2)CC1
InChIKey: DJPLLBFGEWKOEM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 53241.38 nM (pChEMBL 4.269999980926514)
Descriptors: MW 355.42, ALogP 2.08, HBA 7, HBD 0, PSA 75.36, QED 0.71
Compound (SMILES): COc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Cl)c1O
InChIKey: QYPZONZKOAIEDU-NSCUHMNNSA-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 = 23660.95 nM (pChEMBL 4.630000114440918)
Descriptors: MW 311.75, ALogP 3.38, HBA 5, HBD 2, PSA 79.65, QED 0.9
Compound (SMILES): CCOc1cc(/C=C/c2ncc(C(=O)O)s2)ccc1O
InChIKey: PRTKARQZWFCOMN-GQCTYLIASA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 15535.47 nM (pChEMBL 4.809999942779541)
Descriptors: MW 291.33, ALogP 3.12, HBA 5, HBD 2, PSA 79.65, QED 0.88
Compound (SMILES): CCc1nc(CN2CCCN(C(=O)CCc3ccco3)CC2)cs1
InChIKey: KRAOJTAIAWJVFM-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 347.48, ALogP 2.97, HBA 5, HBD 0, PSA 49.58, QED 0.81
Compound (SMILES): CC(O)CN1CCC(CNCc2c[nH]nc2C(C)(C)C)CC1
InChIKey: LGQCZFSIVRECHP-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 308.47, ALogP 1.89, HBA 4, HBD 3, PSA 64.18, QED 0.75
Compound (SMILES): CCOc1nnc(CNC2CCCN(c3ccc(C)nn3)C2)s1
InChIKey: FYWCTCRLHWXBMN-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 334.45, ALogP 1.79, HBA 8, HBD 1, PSA 76.06, QED 0.86
Compound (SMILES): CCCc1nc(CN2CCOC(CNc3cccnn3)C2)cs1
InChIKey: NPFWIONRSWPOHY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45056.68 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.46, ALogP 2.2, HBA 7, HBD 1, PSA 63.17, QED 0.84
Compound (SMILES): CCC1CN(CCC(=O)N(C)C)CCN1CCOC
InChIKey: QYVOUELGXNBDTE-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 271.4, ALogP 0.51, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CC(O)CN1CCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1
InChIKey: NAWZNUYIAZDZOC-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 328.42, ALogP 1.07, HBA 5, HBD 1, PSA 61.6, QED 0.89
Compound (SMILES): CCOc1cccc2c1OCC(C(=O)NS(=O)(=O)Cc1ccccc1)=C2
InChIKey: QYEODJPICSAFFP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.43, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): O=C(c1cnc(-c2cccs2)s1)N1CCCC(n2cccn2)C1
InChIKey: QRATYXKOVXRXMQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.47, ALogP 3.55, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): c1ccc2sc(N3CCOC(Cn4cccn4)C3)nc2c1
InChIKey: SVKGCPPCBDJOEG-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 18022.3 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.39, ALogP 2.4, HBA 6, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): Cc1nc(CN2CCOC(CNc3cccnn3)C2)oc1C
InChIKey: UEIVPYAAUIPEQU-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 303.37, ALogP 1.39, HBA 7, HBD 1, PSA 76.31, QED 0.89
Compound (SMILES): Cc1csc(N2CCN(C(=O)CCC(=O)c3ccc(C)s3)CC2)n1
InChIKey: NKFGUTXQLPJQQM-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 363.51, ALogP 3.13, HBA 6, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): CCC(C)NC(=O)NCCCn1nc2ccccn2c1=O
InChIKey: HIZPFBBJDSQHAR-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 291.36, ALogP 0.98, HBA 5, HBD 2, PSA 80.43, QED 0.78
Compound (SMILES): Cc1ncc2c(n1)CN(Cc1nnc(Cc3ccccc3)o1)CC2
InChIKey: LKUKFVPBTUMKRS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 49855.15 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.38, ALogP 2.32, HBA 6, HBD 0, PSA 67.94, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCS(N)(=O)=O
InChIKey: RJSBOIAIAJUESB-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 = 21019.86 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.89, ALogP 1.85, HBA 6, HBD 2, PSA 102.15, QED 0.84
Compound (SMILES): Cc1ncc2c(n1)CN(Cc1nnc(-c3occc3C)o1)CC2
InChIKey: UNKORMZJQRAJJI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 82618.93 nM (pChEMBL 4.079999923706055)
Descriptors: MW 311.35, ALogP 2.29, HBA 7, HBD 0, PSA 81.08, QED 0.73
Compound (SMILES): Cc1nnc(NCc2ccccc2Cl)c(C#N)c1C
InChIKey: SHQKAZUCTHAHGR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31098.32 nM (pChEMBL 4.510000228881836)
Descriptors: MW 272.74, ALogP 3.23, HBA 4, HBD 1, PSA 61.6, QED 0.93
Compound (SMILES): Cc1ccc(N(C)C2CCN(C(=O)CCc3ccco3)CC2)nn1
InChIKey: AQMGVERWDPPVPX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 49689.79 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 2.44, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)NCC(C)(C)C(N)=O)c(=O)[nH]2)c1
InChIKey: UPKXTEQSGDANEN-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 = 31970.84 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 1.59, HBA 3, HBD 3, PSA 105.05, QED 0.78
Compound (SMILES): CN(C)c1cc(CNC(=O)Nc2ccc(F)cc2)ccn1
InChIKey: DUXCAZYOCIXEAP-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 16852.41 nM (pChEMBL 4.769999980926514)
Descriptors: MW 288.33, ALogP 2.61, HBA 3, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): c1ccc(-c2cnc(CNC3CCCN(c4cccnn4)C3)o2)cc1
InChIKey: ICVBKMWAPFQBRG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30545.23 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.41, ALogP 2.89, HBA 6, HBD 1, PSA 67.08, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(CN3CCc4c(ncn4C)C3)cs2)cc1
InChIKey: QHLMNSDZICPIBS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 87521.12 nM (pChEMBL 4.059999942779541)
Descriptors: MW 340.45, ALogP 3.11, HBA 6, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-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 = 13643.06 nM (pChEMBL 4.869999885559082)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(CN3CCCC3)CC2)ccc1=O
InChIKey: GVJFOIIOUMVOAO-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 318.42, ALogP 1.73, HBA 4, HBD 1, PSA 57.58, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-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 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): CCn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2
InChIKey: MJQLHOIHYUFBQE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 40011.41 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.37, ALogP 1.27, HBA 8, HBD 0, PSA 89.94, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cn[nH]c2)cc1C
InChIKey: QSDYDTWLLKMOMD-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 12580.65 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.26, ALogP 2.28, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XENVKFVILWKFEA-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 278.33, ALogP 1.49, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: OTUKWVLRSNMXCY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12549.51 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.41, ALogP 2.38, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): Cn1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1=O
InChIKey: ZSIIOVFIAPPKGG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25450.39 nM (pChEMBL 4.590000152587891)
Descriptors: MW 348.3, ALogP 2.08, HBA 5, HBD 1, PSA 77.4, QED 0.92
Compound (SMILES): Cc1cnn(CC2CN(c3cnc4ccccc4n3)CCO2)c1
InChIKey: YRGXPQUOBYZOCY-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 19441.72 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.37, ALogP 2.04, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c(C(=O)Nc2cc[nH]n2)c1Br
InChIKey: ZRNUAHJYGFXLFI-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 6651.31 nM (pChEMBL 5.179999828338623)
Descriptors: MW 298.14, ALogP 2.27, HBA 3, HBD 3, PSA 86.46, QED 0.81
Compound (SMILES): COCCCN1CCc2cncnc2C1
InChIKey: LSQJDTZNZYFZOP-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 207.28, ALogP 0.87, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)nn1
InChIKey: GDIUDHMFVOFXJO-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 346.44, ALogP 0.91, HBA 5, HBD 0, PSA 72.88, QED 0.8
Compound (SMILES): Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2
InChIKey: SRPGITSIWITMRJ-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 308.39, ALogP 2.92, HBA 5, HBD 0, PSA 55.05, QED 0.74
Compound (SMILES): CCc1nc(C2CCCN2C(=O)c2nc(C)n3ccccc23)no1
InChIKey: QPUPVIBRCMFHRA-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 = 6655.4 nM (pChEMBL 5.179999828338623)
Descriptors: MW 325.37, ALogP 2.57, HBA 6, HBD 0, PSA 76.53, QED 0.74
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C(C)(C)C)no1)CC2
InChIKey: XLVGAIZLWCPSPV-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 303.37, ALogP 1.02, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cc1cccc(-c2noc(CN3CCc4nn(C)c(=O)cc4C3)n2)c1
InChIKey: NNEUHYCAKGDLSG-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 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(CN3CCC(C(=O)N(C)C)CC3)cs2)o1
InChIKey: NQOOPCVSQSSUJQ-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 43050.23 nM (pChEMBL 4.369999885559082)
Descriptors: MW 333.46, ALogP 3.01, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=C(Cc1csc(-c2ccco2)n1)N1CCN(c2cnccn2)CC1
InChIKey: DJPLLBFGEWKOEM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34348.59 nM (pChEMBL 4.460000038146973)
Descriptors: MW 355.42, ALogP 2.08, HBA 7, HBD 0, PSA 75.36, QED 0.71
Compound (SMILES): COc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Cl)c1O
InChIKey: QYPZONZKOAIEDU-NSCUHMNNSA-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.75, ALogP 3.38, HBA 5, HBD 2, PSA 79.65, QED 0.9
Compound (SMILES): CCOc1cc(/C=C/c2ncc(C(=O)O)s2)ccc1O
InChIKey: PRTKARQZWFCOMN-GQCTYLIASA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 21941.32 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.33, ALogP 3.12, HBA 5, HBD 2, PSA 79.65, QED 0.88
Compound (SMILES): CCOc1nnc(CNC2CCCN(c3ccc(C)nn3)C2)s1
InChIKey: FYWCTCRLHWXBMN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 94689.58 nM (pChEMBL 4.019999980926514)
Descriptors: MW 334.45, ALogP 1.79, HBA 8, HBD 1, PSA 76.06, QED 0.86
Compound (SMILES): CCCc1nc(CN2CCOC(CNc3cccnn3)C2)cs1
InChIKey: NPFWIONRSWPOHY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33475.45 nM (pChEMBL 4.46999979019165)
Descriptors: MW 333.46, ALogP 2.2, HBA 7, HBD 1, PSA 63.17, QED 0.84
Compound (SMILES): c1ccc2sc(N3CCOC(Cn4cccn4)C3)nc2c1
InChIKey: SVKGCPPCBDJOEG-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 17655.91 nM (pChEMBL 4.75)
Descriptors: MW 300.39, ALogP 2.4, HBA 6, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): Cc1ccc(N(C)C2CCN(C(=O)CCc3ccco3)CC2)nn1
InChIKey: AQMGVERWDPPVPX-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 12787.72 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.42, ALogP 2.44, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-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 = 15727.97 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): CCn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2
InChIKey: MJQLHOIHYUFBQE-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 338.37, ALogP 1.27, HBA 8, HBD 0, PSA 89.94, QED 0.71
Compound (SMILES): Fc1ccc(OCc2noc(CN3CCc4cncnc4C3)n2)cc1
InChIKey: RZOCAYMNJQUXEF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 49589.13 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.35, ALogP 2.14, HBA 7, HBD 0, PSA 77.17, QED 0.7
Compound (SMILES): CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2cn[nH]c2)cc1
InChIKey: CMNMUWOWAACAMP-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 323.38, ALogP 0.78, HBA 4, HBD 4, PSA 115.98, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XENVKFVILWKFEA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 32116.68 nM (pChEMBL 4.489999771118164)
Descriptors: MW 278.33, ALogP 1.49, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: OTUKWVLRSNMXCY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18699.76 nM (pChEMBL 4.730000019073486)
Descriptors: MW 320.41, ALogP 2.38, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): Cn1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1=O
InChIKey: ZSIIOVFIAPPKGG-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 = 98378.14 nM (pChEMBL 4.010000228881836)
Descriptors: MW 348.3, ALogP 2.08, HBA 5, HBD 1, PSA 77.4, QED 0.92
Compound (SMILES): COCCCN1CCc2cncnc2C1
InChIKey: LSQJDTZNZYFZOP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38315.23 nM (pChEMBL 4.420000076293945)
Descriptors: MW 207.28, ALogP 0.87, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): Cc1cccc(-c2noc(CN3CCc4nn(C)c(=O)cc4C3)n2)c1
InChIKey: NNEUHYCAKGDLSG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11622.92 nM (pChEMBL 4.929999828338623)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Cl)c1O
InChIKey: QYPZONZKOAIEDU-NSCUHMNNSA-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 311.75, ALogP 3.38, HBA 5, HBD 2, PSA 79.65, QED 0.9
Compound (SMILES): Cc1ccc(N(C)C2CCN(C(=O)CCc3ccco3)CC2)nn1
InChIKey: AQMGVERWDPPVPX-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 328.42, ALogP 2.44, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2321.45 nM (pChEMBL 5.630000114440918)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): Fc1ccc(OCc2noc(CN3CCc4cncnc4C3)n2)cc1
InChIKey: RZOCAYMNJQUXEF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 74934.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.35, ALogP 2.14, HBA 7, HBD 0, PSA 77.17, QED 0.7
Compound (SMILES): Cn1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1=O
InChIKey: ZSIIOVFIAPPKGG-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 = 74480.93 nM (pChEMBL 4.130000114440918)
Descriptors: MW 348.3, ALogP 2.08, HBA 5, HBD 1, PSA 77.4, QED 0.92
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C(C)(C)C)no1)CC2
InChIKey: XLVGAIZLWCPSPV-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 303.37, ALogP 1.02, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): COc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Cl)c1O
InChIKey: QYPZONZKOAIEDU-NSCUHMNNSA-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 = 18688.05 nM (pChEMBL 4.730000019073486)
Descriptors: MW 311.75, ALogP 3.38, HBA 5, HBD 2, PSA 79.65, QED 0.9
Compound (SMILES): Cc1ccc(N(C)C2CCN(C(=O)CCc3ccco3)CC2)nn1
InChIKey: AQMGVERWDPPVPX-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 16681.5 nM (pChEMBL 4.78000020980835)
Descriptors: MW 328.42, ALogP 2.44, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-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 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): CCn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2
InChIKey: MJQLHOIHYUFBQE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 50340.32 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.37, ALogP 1.27, HBA 8, HBD 0, PSA 89.94, QED 0.71
Compound (SMILES): Fc1ccc(OCc2noc(CN3CCc4cncnc4C3)n2)cc1
InChIKey: RZOCAYMNJQUXEF-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.35, ALogP 2.14, HBA 7, HBD 0, PSA 77.17, QED 0.7
Compound (SMILES): Cn1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1=O
InChIKey: ZSIIOVFIAPPKGG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16667.67 nM (pChEMBL 4.78000020980835)
Descriptors: MW 348.3, ALogP 2.08, HBA 5, HBD 1, PSA 77.4, QED 0.92
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C(C)(C)C)no1)CC2
InChIKey: XLVGAIZLWCPSPV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17904.56 nM (pChEMBL 4.75)
Descriptors: MW 303.37, ALogP 1.02, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): COc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Cl)c1O
InChIKey: QYPZONZKOAIEDU-NSCUHMNNSA-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 = 45342.09 nM (pChEMBL 4.340000152587891)
Descriptors: MW 311.75, ALogP 3.38, HBA 5, HBD 2, PSA 79.65, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2976.64 nM (pChEMBL 5.53000020980835)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-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 = 8699.61 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-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 = 63043.9 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3902.37 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-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 = 52055.83 nM (pChEMBL 4.28000020980835)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O
InChIKey: NBQHTLVTWWNYOP-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 = 58711.04 nM (pChEMBL 4.230000019073486)
Descriptors: MW 311.39, ALogP 2.8, HBA 3, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2572.13 nM (pChEMBL 5.590000152587891)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O
InChIKey: YCOXCRKOOMUTKZ-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 = 49120.94 nM (pChEMBL 4.309999942779541)
Descriptors: MW 328.39, ALogP -0.07, HBA 5, HBD 2, PSA 100.51, QED 0.81
Compound (SMILES): COc1ccccc1Oc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: IITPXXBBXMZIJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 382.5, ALogP 4.53, HBA 4, HBD 2, PSA 59.59, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3OCc3ccccc3)cc2)CC(C)(C)N1
InChIKey: XUDRSOZMYBLMMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.6, ALogP 6.1, HBA 4, HBD 2, PSA 59.59, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C(C)(C)C)cc2)CC(C)(C)N1
InChIKey: MGJDRYPDCGFHFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.59, ALogP 5.82, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): C#Cc1ccccc1Oc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: SYRPMDVAUXTSFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.5, ALogP 4.5, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)cc2)CC(C)(C)N1
InChIKey: ZGIDABQVFYHDRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.49, ALogP 4.39, HBA 4, HBD 2, PSA 74.15, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)cc2F)CC(C)(C)N1
InChIKey: VMLARQJBZJSRSF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.48, ALogP 4.53, HBA 4, HBD 2, PSA 74.15, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)cc2Cl)CC(C)(C)N1
InChIKey: DIZCYKDFKMAIGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.93, ALogP 5.04, HBA 4, HBD 2, PSA 74.15, QED 0.74
Compound (SMILES): COc1cc(Oc2ccccc2C#N)ccc1C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: IITDEFWTTFZNJK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.51, ALogP 4.4, HBA 5, HBD 2, PSA 83.38, QED 0.77
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c3ccccc23)CC(C)(C)N1
InChIKey: PCWCVCXZCQLKDI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.55, ALogP 5.54, HBA 4, HBD 2, PSA 74.15, QED 0.57
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(F)c2)CC(C)(C)N1
InChIKey: ABVQSXIMQOASSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.48, ALogP 4.53, HBA 4, HBD 2, PSA 74.15, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Oc1ccccc1C#N
InChIKey: YYCYCVBTYWUDSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.52, ALogP 4.7, HBA 4, HBD 2, PSA 74.15, QED 0.79
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(C#N)c2)CC(C)(C)N1
InChIKey: JXZASYJRRVSGMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.94, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(C3CC3)c2)CC(C)(C)N1
InChIKey: HZYDBLRWJVJOLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.55, ALogP 5.27, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: KNXCUUQQZLJSCT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.93, ALogP 5.04, HBA 4, HBD 2, PSA 74.15, QED 0.74
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Br)c2)CC(C)(C)N1
InChIKey: IOKXWGZIKNQMLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.38, ALogP 5.15, HBA 4, HBD 2, PSA 74.15, QED 0.67
Compound (SMILES): CC1(C)CC(NC(=O)c2cc(F)c(Oc3ccccc3C#N)c(Br)c2)CC(C)(C)N1
InChIKey: YFHWSKSJJAIGCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.37, ALogP 5.29, HBA 4, HBD 2, PSA 74.15, QED 0.63
Compound (SMILES): Cc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(C)c1Oc1ccccc1C#N
InChIKey: WWYUNIPTYCZXCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 405.54, ALogP 5.01, HBA 4, HBD 2, PSA 74.15, QED 0.75
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2Cl)c1C#N
InChIKey: XZFXFBHFNMTUKQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.96, ALogP 5.35, HBA 4, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(Cl)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: KEQNDTQSYJCIBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.38, ALogP 5.7, HBA 4, HBD 2, PSA 74.15, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4cn[nH]c4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: DGRUVVFJZHHIRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478, ALogP 5.43, HBA 5, HBD 3, PSA 102.83, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: MXZVUVRRSBIXTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.02, ALogP 6.1, HBA 5, HBD 2, PSA 87.04, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncn4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: LPAQHTONNYBCEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1CCO
InChIKey: SSQLXUYAMWWKFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 455.99, ALogP 4.75, HBA 5, HBD 2, PSA 85.59, QED 0.66
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)C(F)(F)C(C)(C)N1
InChIKey: LZPASDWYMILSCV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.91, ALogP 5.29, HBA 4, HBD 2, PSA 74.15, QED 0.67
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)O1
InChIKey: MNCVPSHKPYGDQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.99, ALogP 5.93, HBA 6, HBD 1, PSA 97.13, QED 0.48
Compound (SMILES): CC1CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XSRMOBWCFNVEME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 475.98, ALogP 5.11, HBA 6, HBD 2, PSA 99.93, QED 0.53
Compound (SMILES): CC1CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)N1
InChIKey: IPMLLZQULPEWDG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 461.95, ALogP 4.72, HBA 6, HBD 2, PSA 99.93, QED 0.57
Compound (SMILES): CC1(C)CC(OC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XFJILYFHZUBJKE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 490.99, ALogP 5.93, HBA 7, HBD 1, PSA 97.13, QED 0.44
Compound (SMILES): CC1(C)CC(COc2ccc(Oc3cccc(-c4ccncn4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XKUKSFQDFKLART-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.01, ALogP 6.4, HBA 6, HBD 1, PSA 80.06, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: KCQAMDDVQXZDMS-PXLJZGITSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 692.92, ALogP 5.11, HBA 7, HBD 3, PSA 128.28, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: JLRFZVQEXTVJHE-SZAHLOSFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 662.9, ALogP 5.11, HBA 6, HBD 3, PSA 119.05, QED 0.21