lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(CN2CCN(Cc3cscn3)CC2)c1
InChIKey: ZWNSMXCAOKQKNC-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 298.42, ALogP 2.33, HBA 5, HBD 0, PSA 43.16, QED 0.87
Compound (SMILES): Cc1cccc(OCCCNC(=O)NC(C)c2nncn2C)c1
InChIKey: WVYDKVZBEZPBJQ-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 317.39, ALogP 1.95, HBA 5, HBD 2, PSA 81.07, QED 0.76
Compound (SMILES): Fc1cccc(CN2CCN(Cc3cscn3)CC2)c1
InChIKey: ODDCVPKZQHNWCK-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 291.4, ALogP 2.6, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): COc1cccc(C(=O)N(C)Cc2ncc(C)c(OC)c2C)c1OC
InChIKey: CIRJDJPKZVILCS-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 344.41, ALogP 3, HBA 5, HBD 0, PSA 60.89, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)CN2CCOC(Cn3cccn3)C2)sc1C
InChIKey: NZPZSVJYQCXJJP-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 335.43, ALogP 1.3, HBA 7, HBD 1, PSA 72.28, QED 0.89
Compound (SMILES): Cc1nnc(NC(=O)CN2CCOC(Cn3cccn3)C2)s1
InChIKey: HXDHRJAZKRSGOC-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 322.39, ALogP 0.38, HBA 8, HBD 1, PSA 85.17, QED 0.86
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CN1CCOC(Cn2cccn2)C1
InChIKey: FSRYXQIGIYUPBA-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 332.41, ALogP 0.57, HBA 7, HBD 1, PSA 77.21, QED 0.87
Compound (SMILES): Cc1nc(C)n(C2CCCN(C(=O)c3nc(C)n4ccccc34)C2)n1
InChIKey: QEABRUVLAQWNNN-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 = 8775.22 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.42, ALogP 2.33, HBA 6, HBD 0, PSA 68.32, QED 0.72
Compound (SMILES): Cc1nc(CN2CCCC(N(C)Cc3nc(CC(C)C)no3)C2)no1
InChIKey: KYWDLIXALIUINK-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 348.45, ALogP 2.06, HBA 8, HBD 0, PSA 84.32, QED 0.75
Compound (SMILES): Cc1nc(CN2CCCC2Cn2cncn2)nc2ccccc12
InChIKey: YTSXAIXZZFSEAH-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 308.39, ALogP 2.19, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): CC(C)c1nccn1C1CCCN(C(=O)c2ccc3c(c2)COC3)C1
InChIKey: MIYXHPPKXUPYOF-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 339.44, ALogP 3.51, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): Cc1nc(CN(C)C2CCN(Cc3c(C)noc3C)C2)no1
InChIKey: SUMKVCGASQJVPL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.38, ALogP 1.69, HBA 7, HBD 0, PSA 71.43, QED 0.83
Compound (SMILES): Cc1csc(CNC(=O)N(C)Cc2ccc3c(c2)OCCO3)n1
InChIKey: PNASFOLPKLFOLD-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 333.41, ALogP 2.56, HBA 5, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1nc(C)cs1
InChIKey: SVGGCTFXYAQZNJ-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 333.41, ALogP 2.91, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cc1csc(CNC(=O)NCc2ccc3c(c2)OCCO3)n1
InChIKey: MVNLLGKABYZHPG-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 319.39, ALogP 2.22, HBA 5, HBD 2, PSA 72.48, QED 0.91
Compound (SMILES): CCOc1ccc(CC(CNC(=O)c2ccoc2C)C(N)=O)cc1
InChIKey: NWSDHLRCWNTNDU-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 330.38, ALogP 2.06, HBA 4, HBD 2, PSA 94.56, QED 0.77
Compound (SMILES): CCOc1ccc(CC(CNC(=O)c2ccc(C)o2)C(N)=O)cc1
InChIKey: MSSLDBPVTLPNPO-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 330.38, ALogP 2.06, HBA 4, HBD 2, PSA 94.56, QED 0.77
Compound (SMILES): CC(C)c1nccn1C1CCCN(C(=O)c2cccc3[nH]ncc23)C1
InChIKey: NJZLGWXMTZADDP-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 337.43, ALogP 3.36, HBA 4, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): Cc1nc(CN(C)CC2CCCN2c2cccnn2)oc1C
InChIKey: MGWASJMRUYPOCB-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 301.39, ALogP 2.18, HBA 6, HBD 0, PSA 58.29, QED 0.84
Compound (SMILES): CCc1nc(C2CCCN2Cc2noc(Cc3ccccc3)n2)no1
InChIKey: POHKSWBHMVQKTC-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 339.4, ALogP 2.94, HBA 7, HBD 0, PSA 81.08, QED 0.68
Compound (SMILES): CN(Cc1nc2ccccc2o1)CC1CCCN1c1cccnn1
InChIKey: ANWMMHAUJUSRNM-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 323.4, ALogP 2.72, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): Cc1noc(C2CCCN(C(=O)c3cc(Cl)ccc3F)C2)n1
InChIKey: XWWSDRIEFYENIK-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 323.75, ALogP 3.19, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C(c1ccccn1)N1CCCN(Cc2nnc(C3CC3)o2)CC1
InChIKey: KVGYBGCAALRNOG-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 327.39, ALogP 1.69, HBA 6, HBD 0, PSA 75.36, QED 0.85
Compound (SMILES): CCc1nc(CN2CCOC(CN(CC)c3cccnn3)C2)cs1
InChIKey: WQKFRHBNFBPARB-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 347.49, ALogP 2.22, HBA 7, HBD 0, PSA 54.38, QED 0.77
Compound (SMILES): CN(Cc1nc2ccccc2n1C)CC1CCCN1c1cccnn1
InChIKey: CLAFACOPDWAXMI-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 = 52655.04 nM (pChEMBL 4.28000020980835)
Descriptors: MW 336.44, ALogP 2.46, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1nnc(N2CCC(CCN(C)C)CC2)c(C#N)c1C
InChIKey: DLMUWDOUCXZMSX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.41, ALogP 2.13, HBA 5, HBD 0, PSA 56.05, QED 0.85
Compound (SMILES): Cc1ncc(CN2CCOC(CN(C)c3cccnn3)C2)s1
InChIKey: OOYCOJUPNMYAQM-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 319.43, ALogP 1.58, HBA 7, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): Cc1nc(CN(C)CC2CCCN2c2cccnn2)nc2ccccc12
InChIKey: CLHRJVIMDMMPCM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11760.92 nM (pChEMBL 4.929999828338623)
Descriptors: MW 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): CSC(C)C(=O)NCc1ccc(-n2cncn2)nc1
InChIKey: GOCITNPMXYVXFN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.35, ALogP 1.03, HBA 6, HBD 1, PSA 72.7, QED 0.88
Compound (SMILES): CCc1nnsc1C(=O)N1CCCN(Cc2ccccc2)CC1
InChIKey: IKRDTIOVYWCTII-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 330.46, ALogP 2.45, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)NCC2CCC2)cc1
InChIKey: LPNDUKXXMYHLGS-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 311.41, ALogP 1.19, HBA 3, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Cc1nc2ccccc2nc1CN(C)C1CCCN(c2cccnn2)C1
InChIKey: AVZNLSYBRWQUIM-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 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.72
Compound (SMILES): O=C(NCCn1nc2ccccn2c1=O)c1cc[nH]n1
InChIKey: HIQJPGPXYVMNDP-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 272.27, ALogP -0.35, HBA 6, HBD 2, PSA 97.08, QED 0.68
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: ZLWFFESHJDPEKU-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 315.38, ALogP 1.47, HBA 7, HBD 0, PSA 77.05, QED 0.83
Compound (SMILES): CC(C)n1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: JIDKSIFQBMDKNB-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 315.38, ALogP 1.64, HBA 7, HBD 0, PSA 77.05, QED 0.85
Compound (SMILES): CCn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: YBTHLKUKMYHBSB-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 301.35, ALogP 1.08, HBA 7, HBD 0, PSA 77.05, QED 0.84
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C3CC3)no1)CC2
InChIKey: CXTDVJMHXDIVST-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23813.79 nM (pChEMBL 4.619999885559082)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): O=C(O)c1csc(S(=O)(=O)Nc2cccc(OCC(F)(F)F)c2)c1
InChIKey: CKCSAGCFOJBZLM-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 = 35994.34 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.35, ALogP 3.19, HBA 5, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): Cc1nc(C)n(CC2CCCCN2Cc2ncc(C(C)(C)C)o2)n1
InChIKey: MVYIRIXJTIJMHY-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 331.46, ALogP 3.24, HBA 6, HBD 0, PSA 59.98, QED 0.86
Compound (SMILES): CC(NC(=O)NCCNc1cnccn1)c1cccs1
InChIKey: ARYXQLTXTWIKGG-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 291.38, ALogP 2.01, HBA 5, HBD 3, PSA 78.94, QED 0.71
Compound (SMILES): CC(NC(=O)NCCNc1ncccn1)c1cccs1
InChIKey: WYWWKIBHOJZWSC-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 291.38, ALogP 2.01, HBA 5, HBD 3, PSA 78.94, QED 0.71
Compound (SMILES): Fc1cccc(Oc2ccc(CNCC3CNc4ccnn4C3)cn2)c1
InChIKey: VLGXFTHWTUOEFZ-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 353.4, ALogP 3.04, HBA 6, HBD 2, PSA 64, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)NCCNc1ccccn1)c1cccs1
InChIKey: DHNUTUOSKVNUIQ-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 318.45, ALogP 3.25, HBA 4, HBD 3, PSA 66.05, QED 0.69
Compound (SMILES): Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: NSTPZHLQOWSHMG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19745.07 nM (pChEMBL 4.710000038146973)
Descriptors: MW 339.4, ALogP 1.65, HBA 4, HBD 3, PSA 86.36, QED 0.79
Compound (SMILES): CC(O)CNC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: XDQNVGKNJSIZGH-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 306.37, ALogP -0.2, HBA 4, HBD 4, PSA 93.7, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(CNC3CCc4ncnn4C3)co2)c(C)c1
InChIKey: LGTGYPMXKANJIQ-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 323.4, ALogP 2.65, HBA 6, HBD 1, PSA 68.77, QED 0.8
Compound (SMILES): CC(C(=O)NCc1ccc(N2CCNC(=O)C2)cc1)n1cncn1
InChIKey: DKKAUDPBMQBNCZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 60077.56 nM (pChEMBL 4.21999979019165)
Descriptors: MW 328.38, ALogP 0.09, HBA 6, HBD 2, PSA 92.15, QED 0.81
Compound (SMILES): CC(C)(C)c1cnc(CN2CCC[C@H]2CO)o1
InChIKey: PEUFWZGKVYNGPP-JTQLQIEISA-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 238.33, ALogP 1.93, HBA 4, HBD 1, PSA 49.5, QED 0.87
Compound (SMILES): CC(C)c1nc(C2CCCN2Cc2ccccc2C#N)no1
InChIKey: FAMHKUYIHAFZPK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 296.37, ALogP 3.4, HBA 5, HBD 0, PSA 65.95, QED 0.86
Compound (SMILES): Cc1nc(C)n(CC2CCCCN2Cc2nnc(C3CC3)o2)n1
InChIKey: SRIGMYSRZFPLAW-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 316.41, ALogP 2.21, HBA 7, HBD 0, PSA 72.87, QED 0.84
Compound (SMILES): c1ncn(CC2CCCCN2Cc2csc(C3CCCC3)n2)n1
InChIKey: OVAMFXFPQWJJCF-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 331.49, ALogP 3.45, HBA 6, HBD 0, PSA 46.84, QED 0.84
Compound (SMILES): CNS(=O)(=O)Cc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: KCOMCVHDGMVEAV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 10457.36 nM (pChEMBL 4.980000019073486)
Descriptors: MW 358.43, ALogP 1.32, HBA 7, HBD 2, PSA 101.8, QED 0.66
Compound (SMILES): CCOCCCn1c(NC(=O)c2scnc2C)nc2ccccc21
InChIKey: CDAIJKKJDOCSII-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 344.44, ALogP 3.48, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCCCC2c2nc(C)cs2)[nH]n1
InChIKey: VUXHSZJLFIUECE-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 290.39, ALogP 2.85, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): COc1ccc(C(=O)N2CCCCC2c2nc(C)cs2)nn1
InChIKey: GRNXNIBPMFYXFG-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 = 21818.59 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.4, ALogP 2.62, HBA 6, HBD 0, PSA 68.21, QED 0.87
Compound (SMILES): O=C(CS(=O)(=O)CC1CCCCC1)NC1CCCCNC1=O
InChIKey: DFRMQNURQCDHLL-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 330.45, ALogP 0.77, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): CN(C)c1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: LMBGLFALFIZSHR-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 294.36, ALogP 2.34, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1cnn(C2CN(CC(=O)NCc3ccccn3)C2)c1
InChIKey: CLJYWDIOKICDKF-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 14875.93 nM (pChEMBL 4.829999923706055)
Descriptors: MW 285.35, ALogP 0.76, HBA 5, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NCCNc2ncccn2)cc1
InChIKey: WDMBEXWXATVLKC-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 335.41, ALogP 2.73, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): c1ccc(Cn2cc(CNCC3CCCN3c3cccnn3)cn2)cc1
InChIKey: NDXDVTNBAVIAQV-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 348.45, ALogP 2.48, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): CN(CCCOc1ccccc1)C(=O)CN1CCc2cncnc2C1
InChIKey: LUJRWNDAYUEAPA-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 340.43, ALogP 1.76, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): O=C(CN1CCc2cncnc2C1)NCCOc1ccccc1
InChIKey: ZHMDMAWCCRJSOA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 74084.85 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.37, ALogP 1.03, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): Cc1nccc(-c2cccc(NCC(=O)N3CCc4sccc4C3)c2)n1
InChIKey: XRVZMWNTAZKINV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 73828.4 nM (pChEMBL 4.130000114440918)
Descriptors: MW 364.47, ALogP 3.51, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(CC1CCCO1)NCc1ccccc1Cn1cncn1
InChIKey: MVGHGNQVVYRMQF-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 300.36, ALogP 1.51, HBA 5, HBD 1, PSA 69.04, QED 0.88
Compound (SMILES): O=C(CCNC(=O)C1CCCC1)NCc1ccccc1Cn1cncn1
InChIKey: ZYQBEKZKUXPFEW-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 355.44, ALogP 1.64, HBA 5, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): O=C(CCNC(=O)C1CCCC1)NCc1cccnc1-n1cncn1
InChIKey: TXXZSPLBNVMYIS-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 342.4, ALogP 0.97, HBA 6, HBD 2, PSA 101.8, QED 0.78
Compound (SMILES): Cc1noc(NC(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIKey: WMHXWPPLCJLKIX-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 4358.82 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.2, ALogP 2.53, HBA 5, HBD 1, PSA 77.25, QED 0.94
Compound (SMILES): c1ccc(-n2ncc(CNCC3CCCN3c3cccnn3)n2)cc1
InChIKey: DYEORDLEODICKX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22331.32 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.42, ALogP 1.82, HBA 7, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(CNC(C)Cn3cccn3)n2)c(OC)c1
InChIKey: VJCVQTJEDMALDE-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 343.39, ALogP 2.13, HBA 8, HBD 1, PSA 87.23, QED 0.67
Compound (SMILES): Cc1noc(C)c1CN1CCc2nn(C(C)C)c(=O)cc2C1
InChIKey: TVUFFAQNMBEYPM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 85983.28 nM (pChEMBL 4.070000171661377)
Descriptors: MW 302.38, ALogP 1.99, HBA 6, HBD 0, PSA 64.16, QED 0.87
Compound (SMILES): CC(Cn1cccn1)NCc1nc(-c2cccc(Cl)c2)no1
InChIKey: MEIAGHTUUZCGEJ-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 317.78, ALogP 2.76, HBA 6, HBD 1, PSA 68.77, QED 0.76
Compound (SMILES): CC(Cn1cccn1)NCc1nc(-c2cccs2)no1
InChIKey: OOKKWVIKXDTZGG-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 289.36, ALogP 2.17, HBA 7, HBD 1, PSA 68.77, QED 0.75
Compound (SMILES): CCc1nc2n(n1)CC(NCc1ncc(-c3ccccc3)o1)CC2
InChIKey: IFSYYVCKXMQKMY-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 323.4, ALogP 2.6, HBA 6, HBD 1, PSA 68.77, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(CN3CCc4nn(C)c(=O)cc4C3)o2)cc1
InChIKey: NIGBFSOYSHLYND-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3ccc(F)cc3)n1)CC2
InChIKey: LPQSBPYPEJWALV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16455.07 nM (pChEMBL 4.78000020980835)
Descriptors: MW 340.36, ALogP 2.13, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccc(F)c3)n1)CC2
InChIKey: SJHXVIKZCWBUBM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14287.74 nM (pChEMBL 4.840000152587891)
Descriptors: MW 340.36, ALogP 2.13, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1CCC(Nc2ccc(F)cc2)CC1
InChIKey: KACFCMSEKKJHJX-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 = 12573.13 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.39, ALogP 4.16, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC(=O)NCC1CCN(c2cc(C)nc(-c3ccncc3)n2)CC1
InChIKey: ASRMEBPVFZTOQW-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 325.42, ALogP 2.2, HBA 5, HBD 1, PSA 71.01, QED 0.93
Compound (SMILES): CNc1cc2c(nn1)CCN(C(=O)c1coc(Br)c1)C2
InChIKey: HYZNEHWVXIXTJJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 66414.57 nM (pChEMBL 4.179999828338623)
Descriptors: MW 337.18, ALogP 2.07, HBA 5, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): Cc1nc(C)n(C2CCCN(C(=O)c3nc(C)n4ccccc34)C2)n1
InChIKey: QEABRUVLAQWNNN-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 = 12694.87 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.42, ALogP 2.33, HBA 6, HBD 0, PSA 68.32, QED 0.72
Compound (SMILES): CN(Cc1nc2ccccc2n1C)CC1CCCN1c1cccnn1
InChIKey: CLAFACOPDWAXMI-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 = 52140.11 nM (pChEMBL 4.28000020980835)
Descriptors: MW 336.44, ALogP 2.46, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1nc(CN(C)CC2CCCN2c2cccnn2)nc2ccccc12
InChIKey: CLHRJVIMDMMPCM-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 = 30255.82 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C3CC3)no1)CC2
InChIKey: CXTDVJMHXDIVST-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20654.57 nM (pChEMBL 4.679999828338623)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): O=C(O)c1csc(S(=O)(=O)Nc2cccc(OCC(F)(F)F)c2)c1
InChIKey: CKCSAGCFOJBZLM-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 = 20369.17 nM (pChEMBL 4.690000057220459)
Descriptors: MW 381.35, ALogP 3.19, HBA 5, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: NSTPZHLQOWSHMG-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 = 53081.97 nM (pChEMBL 4.28000020980835)
Descriptors: MW 339.4, ALogP 1.65, HBA 4, HBD 3, PSA 86.36, QED 0.79
Compound (SMILES): CC(O)CNC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: XDQNVGKNJSIZGH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 58274.05 nM (pChEMBL 4.239999771118164)
Descriptors: MW 306.37, ALogP -0.2, HBA 4, HBD 4, PSA 93.7, QED 0.61
Compound (SMILES): CC(C(=O)NCc1ccc(N2CCNC(=O)C2)cc1)n1cncn1
InChIKey: DKKAUDPBMQBNCZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 77077.93 nM (pChEMBL 4.110000133514404)
Descriptors: MW 328.38, ALogP 0.09, HBA 6, HBD 2, PSA 92.15, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: KCOMCVHDGMVEAV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 10629.96 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.43, ALogP 1.32, HBA 7, HBD 2, PSA 101.8, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCCCC2c2nc(C)cs2)nn1
InChIKey: GRNXNIBPMFYXFG-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.4, ALogP 2.62, HBA 6, HBD 0, PSA 68.21, QED 0.87
Compound (SMILES): Cc1cnn(C2CN(CC(=O)NCc3ccccn3)C2)c1
InChIKey: CLJYWDIOKICDKF-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 285.35, ALogP 0.76, HBA 5, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NCCNc2ncccn2)cc1
InChIKey: WDMBEXWXATVLKC-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 335.41, ALogP 2.73, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): CN(CCCOc1ccccc1)C(=O)CN1CCc2cncnc2C1
InChIKey: LUJRWNDAYUEAPA-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 340.43, ALogP 1.76, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): O=C(CN1CCc2cncnc2C1)NCCOc1ccccc1
InChIKey: ZHMDMAWCCRJSOA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 60525.81 nM (pChEMBL 4.21999979019165)
Descriptors: MW 312.37, ALogP 1.03, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): Cc1nccc(-c2cccc(NCC(=O)N3CCc4sccc4C3)c2)n1
InChIKey: XRVZMWNTAZKINV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 68389.56 nM (pChEMBL 4.170000076293945)
Descriptors: MW 364.47, ALogP 3.51, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): Cc1noc(NC(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIKey: WMHXWPPLCJLKIX-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 4712.8 nM (pChEMBL 5.329999923706055)
Descriptors: MW 287.2, ALogP 2.53, HBA 5, HBD 1, PSA 77.25, QED 0.94
Compound (SMILES): c1ccc(-n2ncc(CNCC3CCCN3c3cccnn3)n2)cc1
InChIKey: DYEORDLEODICKX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27220.69 nM (pChEMBL 4.570000171661377)
Descriptors: MW 335.42, ALogP 1.82, HBA 7, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): Cc1noc(C)c1CN1CCc2nn(C(C)C)c(=O)cc2C1
InChIKey: TVUFFAQNMBEYPM-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 302.38, ALogP 1.99, HBA 6, HBD 0, PSA 64.16, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnc(CN3CCc4nn(C)c(=O)cc4C3)o2)cc1
InChIKey: NIGBFSOYSHLYND-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12054.25 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccc(F)c3)n1)CC2
InChIKey: SJHXVIKZCWBUBM-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 340.36, ALogP 2.13, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cc1nc(CN(C)CC2CCCN2c2cccnn2)nc2ccccc12
InChIKey: CLHRJVIMDMMPCM-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 = 27188.71 nM (pChEMBL 4.570000171661377)
Descriptors: MW 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(C3CC3)no1)CC2
InChIKey: CXTDVJMHXDIVST-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Fc1cccc(Oc2ccc(CNCC3CNc4ccnn4C3)cn2)c1
InChIKey: VLGXFTHWTUOEFZ-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP 3.04, HBA 6, HBD 2, PSA 64, QED 0.71
Compound (SMILES): Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: NSTPZHLQOWSHMG-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 51978.66 nM (pChEMBL 4.28000020980835)
Descriptors: MW 339.4, ALogP 1.65, HBA 4, HBD 3, PSA 86.36, QED 0.79
Compound (SMILES): Cc1cnn(C2CN(CC(=O)NCc3ccccn3)C2)c1
InChIKey: CLJYWDIOKICDKF-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 285.35, ALogP 0.76, HBA 5, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): CN(CCCOc1ccccc1)C(=O)CN1CCc2cncnc2C1
InChIKey: LUJRWNDAYUEAPA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44029.91 nM (pChEMBL 4.360000133514404)
Descriptors: MW 340.43, ALogP 1.76, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3ccc(F)cc3)n1)CC2
InChIKey: LPQSBPYPEJWALV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18819.52 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.36, ALogP 2.13, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cc1nc(CN(C)CC2CCCN2c2cccnn2)nc2ccccc12
InChIKey: CLHRJVIMDMMPCM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14765.88 nM (pChEMBL 4.829999923706055)
Descriptors: MW 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): Fc1cccc(Oc2ccc(CNCC3CNc4ccnn4C3)cn2)c1
InChIKey: VLGXFTHWTUOEFZ-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 353.4, ALogP 3.04, HBA 6, HBD 2, PSA 64, QED 0.71
Compound (SMILES): Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: NSTPZHLQOWSHMG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14971.33 nM (pChEMBL 4.829999923706055)
Descriptors: MW 339.4, ALogP 1.65, HBA 4, HBD 3, PSA 86.36, QED 0.79
Compound (SMILES): CN(CCCOc1ccccc1)C(=O)CN1CCc2cncnc2C1
InChIKey: LUJRWNDAYUEAPA-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.76, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: NSTPZHLQOWSHMG-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 = 32870.2 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.4, ALogP 1.65, HBA 4, HBD 3, PSA 86.36, QED 0.79
Compound (SMILES): CN(CCCOc1ccccc1)C(=O)CN1CCc2cncnc2C1
InChIKey: LUJRWNDAYUEAPA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39241.59 nM (pChEMBL 4.409999847412109)
Descriptors: MW 340.43, ALogP 1.76, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: NSTPZHLQOWSHMG-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 31649.9 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 1.65, HBA 4, HBD 3, PSA 86.36, QED 0.79
Compound (SMILES): Cc1cnn(C2CN(CC(=O)NCc3ccccn3)C2)c1
InChIKey: CLJYWDIOKICDKF-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 19663.06 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.35, ALogP 0.76, HBA 5, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21