lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1
InChIKey: ONCHNFIHKXRCSZ-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 = 73922.28 nM (pChEMBL 4.130000114440918)
Descriptors: MW 330.46, ALogP 2.66, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)c3cccnc3)C2)n1.O=C(O)C(F)(F)F
InChIKey: KIAXRGAGIMIHEK-JUDVJHIWSA-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.4, ALogP 1.11, HBA 7, HBD 0, PSA 98.42, QED 0.82
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)C2(CC3)CCN(c3nncs3)CC2)c1
InChIKey: PEDWPHJPAOMYKU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45413.4 nM (pChEMBL 4.340000152587891)
Descriptors: MW 348.48, ALogP 4.08, HBA 5, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): CC(C)NC(=O)N1CCN(CC2CC2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIKey: PAAZBQPBJXGJQC-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 322.45, ALogP 0.98, HBA 3, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): Fc1cccc(N2C[C@H]3CCN(c4cccnc4)C[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: VMDBIUUCYXQJJZ-LIOBNPLQSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35123.28 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 3.18, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C1(CCOCC1)CN2C.O=C(O)C(F)(F)F
InChIKey: SZNFOPAEZBBTKW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10980.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.42, ALogP 1.95, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCN1CC2(CCOCC2)c2cc(NS(=O)(=O)CC)ccc21.O=C(O)C(F)(F)F
InChIKey: JADHOYBEGMJPIG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21401.5 nM (pChEMBL 4.670000076293945)
Descriptors: MW 324.45, ALogP 2.34, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-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 = 32327.4 nM (pChEMBL 4.489999771118164)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1
InChIKey: ONCHNFIHKXRCSZ-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 = 71796.34 nM (pChEMBL 4.139999866485596)
Descriptors: MW 330.46, ALogP 2.66, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9980.51 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-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 = 19895.57 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-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 = 16213.13 nM (pChEMBL 4.789999961853027)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-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 = 19439.83 nM (pChEMBL 4.710000038146973)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-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 = 17883.53 nM (pChEMBL 4.75)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): COCCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NNQISTAQSIVRAY-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 333.48, ALogP 2.56, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): Cc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KCYWTPXJUCPGBC-UKWJXJBFSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.53, ALogP 2.62, HBA 5, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CNC(=O)CNC1CC2(CCN(c3ncccn3)CC2)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XNFBUPOQKMFKTH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 1.8, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VKRRVNYCLNMKFN-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 = 88264.19 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.36, ALogP 1.64, HBA 7, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccc3)C2)C1
InChIKey: JAHCYXLSESSPJM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43564.13 nM (pChEMBL 4.360000133514404)
Descriptors: MW 310.34, ALogP 2.31, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)CCC32CCN(Cc3nccs3)CC2)c1
InChIKey: CJZWHCXLPPSCHI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 75239.51 nM (pChEMBL 4.119999885559082)
Descriptors: MW 361.51, ALogP 4.69, HBA 4, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC(C)C)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPCULFUXODYAIF-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 = 21024.5 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.48, ALogP 2.32, HBA 4, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KXORSYGALGGPPF-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 303.38, ALogP 2.79, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): Cc1cccc(CN2C[C@@H]3COC[C@]3(COCC(=O)N(C)C)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZWNNSPJPGPGNLF-RZCPSWOESA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.43, ALogP 0.94, HBA 5, HBD 0, PSA 54.9, QED 0.78
Compound (SMILES): Cn1nccc1-c1ccc2nc(C3CCN(CC4CC4)CC3)nn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BSZZJZWJDLIEDZ-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 336.44, ALogP 2.72, HBA 6, HBD 0, PSA 51.25, QED 0.73
Compound (SMILES): Cc1cncc(C(=O)N2CCO[C@H]3[C@H](OCCN(C)C)CC[C@@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HJBVTGWGQPCJLM-WBQSDXFFSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.43, ALogP 1.34, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2CCCC3(COCCN(CCN(C)C)C3)C2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SMEXKMOGRZYKJZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.46, ALogP 1.1, HBA 6, HBD 0, PSA 62.05, QED 0.81
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FPDLABUABGUNET-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 = 14688.23 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.51, ALogP 2.85, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCN(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YAWCQESUCWYETI-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 = 30609.08 nM (pChEMBL 4.510000228881836)
Descriptors: MW 316.45, ALogP 2.07, HBA 4, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): Cc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MKBPWHIPRGRCNU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33363.24 nM (pChEMBL 4.480000019073486)
Descriptors: MW 345.47, ALogP 2.36, HBA 7, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): CC[C@H]1N(C)CCC[C@]12CCC(=O)N2Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PSJMLCPVZZKWMK-CKDKJTBNSA-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 287.41, ALogP 2.45, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTLJTYYZNPMMNY-FMRIHTHOSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8598.74 nM (pChEMBL 5.070000171661377)
Descriptors: MW 268.38, ALogP 1.83, HBA 5, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WUDVDOPVDOLPAH-UOMWYDAPSA-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 336.44, ALogP 1.74, HBA 6, HBD 0, PSA 60.98, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1)[C@H]1C[C@@H]2CCN(c3nncs3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DQJZQTRYVQBMAQ-DJDMZLQTSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.4, ALogP 1.56, HBA 7, HBD 1, PSA 80.24, QED 0.92
Compound (SMILES): O=C(NCc1ccccn1)[C@]12COC[C@H]1CN(C1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DOROCXNXDFUSCB-OJYPLKCUSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.2, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CC(C)COCc1cncc2c1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ALDQKVOPDPHSLL-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 314.43, ALogP 2.55, HBA 5, HBD 0, PSA 43.18, QED 0.82
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGQJIIJYXLMCHQ-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 = 19670.97 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.42, ALogP 1.73, HBA 4, HBD 3, PSA 66.05, QED 0.77
Compound (SMILES): COCCN1CCc2cc(C(=O)NCC3CC3)c(NC(C)C)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZGXVJEIFUPJIMC-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 = 18383.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 360.5, ALogP 2.09, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LUHSAUCMHFEERB-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 345.47, ALogP 2.36, HBA 7, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): Cc1csc(CN2CCC[C@]3(C[C@H](Oc4ccccn4)CO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BNSHEDNKVGLAMB-WQPBPYDNSA-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 345.47, ALogP 3.05, HBA 6, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): Cc1cccc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)c2ccno2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZBFCCDLKLKKBAL-FZMMWMHASA-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 312.37, ALogP 1.87, HBA 5, HBD 0, PSA 62.47, QED 0.87
Compound (SMILES): CS(=O)(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BTCXYQOCQGCWEZ-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.42, ALogP -0.01, HBA 6, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): Cc1noc(C)c1CN1CC[C@H]2[C@H]1CCN2CC1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BKFNTKKZGBHXSH-OAMYOWMRSA-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 319.45, ALogP 2.37, HBA 5, HBD 0, PSA 41.74, QED 0.85
Compound (SMILES): Cc1noc(C)c1CN1CCn2cc(CNc3ccccn3)nc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LLQLKGHIODUKAY-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 338.42, ALogP 2.51, HBA 7, HBD 1, PSA 72.01, QED 0.77
Compound (SMILES): CCOCCN1Cc2ncn(C)c2C(COCC2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JVGCRVNXXBBVOZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.46, ALogP 1.8, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): Cc1cncc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HYBLKLIGFMOCNY-QTIQBVCTSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 339.39, ALogP 2.24, HBA 5, HBD 0, PSA 64.55, QED 0.86
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)CC2)nc1
InChIKey: HUDDNGKYLRTDDS-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 316.45, ALogP 2.2, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCCC4)CC3)C2)nc1
InChIKey: GYMWRFAJSCGYKO-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.45, ALogP 2.96, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOCC4)CC3)C2)nc1
InChIKey: ZQUJKOYGZBLZPH-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.45, ALogP 2.2, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): CCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1cccnc1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LKBNMKXCUKEVID-ZFSDTUNKSA-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 325.43, ALogP 0.81, HBA 5, HBD 0, PSA 62.74, QED 0.82
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ATPXLDXRZGWJGB-ZFSDTUNKSA-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 335.47, ALogP 2.04, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCc3ncnc(C4CCOC4)c3CC2)c1
InChIKey: LHEIPWSCADCCGF-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 310.4, ALogP 1.98, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): COCCN1C[C@@H]2CCCO[C@@H]2[C@H](N(C)Cc2ccco2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SPJJEUXNNARAIL-NWPGHJEMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 1.84, HBA 5, HBD 0, PSA 38.08, QED 0.8
Compound (SMILES): Cc1cccc(CN2C[C@@H]3COC[C@]3(CNC(=O)c3ccsc3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SQJAIGAZMOKGTR-GNQKOLAMSA-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 357.48, ALogP 2.33, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)N2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@@H]32)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LXXLMNLWHFLEMH-SNHXZJKFSA-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 353.42, ALogP 2.37, HBA 5, HBD 0, PSA 64.55, QED 0.84
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NHZHZKSWCOQGSI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.38, ALogP 2.04, HBA 5, HBD 0, PSA 43.18, QED 0.84
Compound (SMILES): Cn1ncc2c1CN(Cc1cccnc1)CC2COCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUMUFFDRQRPKAY-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 312.42, ALogP 2.34, HBA 5, HBD 0, PSA 43.18, QED 0.82
Compound (SMILES): FC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YGEIQYVBVZAKDV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13583.49 nM (pChEMBL 4.869999885559082)
Descriptors: MW 343.42, ALogP 3.82, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): COc1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2c2cc[nH]n2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: ZFKZHRFSWXEJKM-GRTNUQQKSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.42, ALogP 3.2, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc([C@@H]2CN(Cc3cccnc3)C[C@H]2c2cc[nH]n2)cc1
InChIKey: WIUOTZMPCFXNGB-CJRXIRLBSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.4, ALogP 3.19, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2c2cc[nH]n2)cc1
InChIKey: VXPDWNXHSJOJJY-CJRXIRLBSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.4, ALogP 3.19, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O.OCCN(Cc1ccncc1)CC1(c2ccc(Cl)cc2)CCCC1
InChIKey: RDZKUBLIJNVJRX-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 344.89, ALogP 4.04, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): Cn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VKRRVNYCLNMKFN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20514.81 nM (pChEMBL 4.690000057220459)
Descriptors: MW 286.36, ALogP 1.64, HBA 7, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccc3)C2)C1
InChIKey: JAHCYXLSESSPJM-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 310.34, ALogP 2.31, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)CCC32CCN(Cc3nccs3)CC2)c1
InChIKey: CJZWHCXLPPSCHI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 52401.2 nM (pChEMBL 4.28000020980835)
Descriptors: MW 361.51, ALogP 4.69, HBA 4, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC(C)C)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPCULFUXODYAIF-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 = 28783.74 nM (pChEMBL 4.539999961853027)
Descriptors: MW 330.48, ALogP 2.32, HBA 4, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FPDLABUABGUNET-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 = 35648.29 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.51, ALogP 2.85, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCN(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YAWCQESUCWYETI-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 = 15573.43 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.45, ALogP 2.07, HBA 4, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): Cc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MKBPWHIPRGRCNU-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 = 96224.71 nM (pChEMBL 4.019999980926514)
Descriptors: MW 345.47, ALogP 2.36, HBA 7, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): CO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTLJTYYZNPMMNY-FMRIHTHOSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 10792.56 nM (pChEMBL 4.96999979019165)
Descriptors: MW 268.38, ALogP 1.83, HBA 5, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGQJIIJYXLMCHQ-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 = 19290.98 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.42, ALogP 1.73, HBA 4, HBD 3, PSA 66.05, QED 0.77
Compound (SMILES): COCCN1CCc2cc(C(=O)NCC3CC3)c(NC(C)C)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZGXVJEIFUPJIMC-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 = 14466.41 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.5, ALogP 2.09, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)CC2)nc1
InChIKey: HUDDNGKYLRTDDS-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.45, ALogP 2.2, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Cn1ncc2c1CN(Cc1cccnc1)CC2COCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUMUFFDRQRPKAY-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 312.42, ALogP 2.34, HBA 5, HBD 0, PSA 43.18, QED 0.82
Compound (SMILES): FC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YGEIQYVBVZAKDV-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 343.42, ALogP 3.82, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Cn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VKRRVNYCLNMKFN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14486.07 nM (pChEMBL 4.840000152587891)
Descriptors: MW 286.36, ALogP 1.64, HBA 7, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccc3)C2)C1
InChIKey: JAHCYXLSESSPJM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39455.44 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.34, ALogP 2.31, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MKBPWHIPRGRCNU-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 = 98855.88 nM (pChEMBL 4)
Descriptors: MW 345.47, ALogP 2.36, HBA 7, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): Cn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VKRRVNYCLNMKFN-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 = 86161.57 nM (pChEMBL 4.070000171661377)
Descriptors: MW 286.36, ALogP 1.64, HBA 7, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): Cc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MKBPWHIPRGRCNU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28675.77 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.47, ALogP 2.36, HBA 7, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): FC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YGEIQYVBVZAKDV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18648.98 nM (pChEMBL 4.730000019073486)
Descriptors: MW 343.42, ALogP 3.82, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ARCZVSMLYIDZTO-ZDWBZYQISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 966.15, ALogP -3.03, HBA 14, HBD 12, PSA 382.3, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BFSFGBPLZATHKC-FNRQIBBHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 952.13, ALogP -3.42, HBA 14, HBD 12, PSA 382.3, QED 0.06
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: NJUFZVYTVXXRPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2ccc(COc3cccc(C(=N)N)c3)cc2)c1
InChIKey: NWRTUHFHGDAFSR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: OHYCPCMYFBOJMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2cccc(COc3cccc(C(=N)N)c3)c2)c1
InChIKey: DIEFVCXLDRSTET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3Br)cc2)c(Br)c1
InChIKey: SAIITVIVBYYQJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 532.24, ALogP 4.94, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3I)cc2)c(I)c1
InChIKey: ZONZIKUQPOZOSN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 626.24, ALogP 4.62, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2c(Cl)c(Cl)c(COc3ccc(C(=N)N)cc3)c(Cl)c2Cl)cc1
InChIKey: LTYYUOSNMMCLCS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.22, ALogP 6.03, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2c(Cl)c(Cl)c(Cl)c(COc3ccc(C(=N)N)cc3)c2Cl)cc1
InChIKey: BVGIVWGCSBODNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.22, ALogP 6.03, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.N=C(N)c1ccc(COc2cccc3c(OCc4ccc(C(=N)N)cc4)cccc23)cc1
InChIKey: CCBXOMPJHGFSJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(COc2cccc3c(OCc4cccc(C(=N)N)c4)cccc23)c1
InChIKey: SQBVVHQJRVILBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(COc2ccc3cc(OCc4ccc(C(=N)N)cc4)ccc3c2)cc1
InChIKey: QNBLZNJEXJLNLB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(COc2ccc3cc(OCc4cccc(C(=N)N)c4)ccc3c2)c1
InChIKey: WWQKUWQCCPVGQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2ccc3cc(COc4cccc(C(=N)N)c4)ccc3c2)c1
InChIKey: HIKBSRIKHBEKDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(COc2ccc3ccc(OCc4ccc(C(=N)N)cc4)cc3c2)cc1
InChIKey: FROPFDDVFWXSOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)c3ccccc23)cc1
InChIKey: MNALZWZKBXMLOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)c3ccccc3c2)cc1
InChIKey: ZGMXBKPMZNPXJG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4)c3)c2)cc1
InChIKey: FFKCGSXLPKKZJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.54, ALogP 5.08, HBA 4, HBD 4, PSA 118.2, QED 0.21
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1
InChIKey: JESMXUYIYCTMNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BPVANA as substrate after 15 to 40 mins
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 608.33, ALogP 6.6, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2cccc(-c3cccc(COc4cccc(C(=N)N)c4)c3)c2)c1
InChIKey: NCSWBYNRWMDSKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of amidase activity of bovine thrombin using BANA as substrate after 15 to 40 mins
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.54, ALogP 5.08, HBA 4, HBD 4, PSA 118.2, QED 0.21
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: MKYMYZJJFMPDOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 226.28, ALogP 3.47, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: PAKRXFXJKMFKPU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 227.26, ALogP 2.36, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: RXXGPRFAVTVMKY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 246.24, ALogP 3.1, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic homogenate containing synaptosomes after 5 mins by scintillation counting analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 1427000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
InChIKey: JCRIDWXIBSEOEG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccccc1N
InChIKey: XPOUMUDJXBEZHG-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 222.24, ALogP 0.56, HBA 4, HBD 2, PSA 81.42, QED 0.58
Compound (SMILES): C[C@]12OC[C@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(O[C@H]1n1cnc3c(=O)[nH]c(N)nc31)[C@H]2O
InChIKey: RQVCIPLLDCWWAT-LUTQBAROSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 549.22, ALogP -1.54, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O
InChIKey: PUZJPIRXANIFKW-KMCGMKKBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.22, ALogP -1.54, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): CNc1nc(C2(c3ccccc3)CC2)nc2c1CCNCC2
InChIKey: HXPPBMFOQWCJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.29, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNC[C@H]2C
InChIKey: IHHALLDEDARSAL-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91