lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCC1CCCC1)NS(=O)(=O)CC1CC1
InChIKey: VITRENHNYFRWBS-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 273.4, ALogP 2.2, HBA 3, HBD 1, PSA 63.24, QED 0.77
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(F)c1
InChIKey: OHAXSLXJLVIOLI-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 = 6207.3 nM (pChEMBL 5.210000038146973)
Descriptors: MW 274.3, ALogP 2.01, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): O=C(C[S+]([O-])Cc1c(Cl)cccc1Cl)N1CCc2sccc2C1
InChIKey: OCYUTLWSXMYYGY-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 388.34, ALogP 3.89, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NC2CC(=O)N(C(C)C)C2=O)c(C)n1C(C)C
InChIKey: DGYNKSMFKZTEOP-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 319.41, ALogP 1.95, HBA 4, HBD 1, PSA 71.41, QED 0.86
Compound (SMILES): N#Cc1nccnc1N1CCC(CSc2ccccc2)C1
InChIKey: CKPUSQCJZMTSBK-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 = 18602.14 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.4, ALogP 2.97, HBA 5, HBD 0, PSA 52.81, QED 0.81
Compound (SMILES): Cc1nc(CN(C)C(=O)NC(C)c2ccc3c(c2)OCCO3)cs1
InChIKey: DMCORESKOYJAFW-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 347.44, ALogP 3.13, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CS(=O)(=O)CCCSc1n[nH]c(-c2ccc3c(c2)CCC3)n1
InChIKey: HIYSVHWFPFNZCD-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 = 5439.53 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.47, ALogP 2.49, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)on1
InChIKey: YUFBPELISPUJGK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12879 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.32, ALogP 2.58, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): Oc1ccc(N(CCc2ccccc2)CCn2cncn2)cc1
InChIKey: DPBLKRRBWZOYBS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39552.48 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 2.73, HBA 5, HBD 1, PSA 54.18, QED 0.73
Compound (SMILES): CCc1cc(N2CCCC(c3noc(CC)n3)C2)ncn1
InChIKey: XRRDABPMKNUWGV-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 287.37, ALogP 2.37, HBA 6, HBD 0, PSA 67.94, QED 0.86
Compound (SMILES): CCc1nc(C2CCCN(c3ncccn3)C2)no1
InChIKey: FYWOKANTYWGLGR-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 259.31, ALogP 1.81, HBA 6, HBD 0, PSA 67.94, QED 0.84
Compound (SMILES): CCc1nc(C2CCCN(c3ncc(Br)cn3)C2)no1
InChIKey: DDHUOQVKNRDQSR-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 338.21, ALogP 2.57, HBA 6, HBD 0, PSA 67.94, QED 0.86
Compound (SMILES): Cc1nc(C2CCCN(c3ncc(Br)cn3)C2)no1
InChIKey: CKSLOHTWGCZIKD-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 324.18, ALogP 2.31, HBA 6, HBD 0, PSA 67.94, QED 0.84
Compound (SMILES): CCc1nc(C2CCCN2c2ncc(Br)cn2)no1
InChIKey: AEFHBXCGAVZLBV-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 324.18, ALogP 2.53, HBA 6, HBD 0, PSA 67.94, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCCCC2)cs1
InChIKey: YNXAKACWMIWIQD-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 274.37, ALogP 1.02, HBA 4, HBD 1, PSA 80.47, QED 0.87
Compound (SMILES): CCc1nc(C2CCCN(c3nccc(C)n3)C2)no1
InChIKey: LLTADUFHSMRDCF-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 273.34, ALogP 2.11, HBA 6, HBD 0, PSA 67.94, QED 0.85
Compound (SMILES): N#Cc1c(N2CCCN(C3CCOCC3)CC2)nc2ccccn12
InChIKey: NOUDVOZVOBFDLN-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 325.42, ALogP 1.9, HBA 6, HBD 0, PSA 56.8, QED 0.84
Compound (SMILES): Cc1cccc(OC2CCN(c3nccnc3C#N)CC2)n1
InChIKey: FGVVUJGZAVUTSN-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 = 42241.03 nM (pChEMBL 4.369999885559082)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 0, PSA 74.93, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C2CCCO2)cc1OCc1cccnc1
InChIKey: RXZCZLXALDKZDM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 2.79, HBA 5, HBD 1, PSA 69.68, QED 0.88
Compound (SMILES): CN(Cc1ccco1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: JAUHNVGQLPZUPR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11554.73 nM (pChEMBL 4.940000057220459)
Descriptors: MW 261.28, ALogP 1.64, HBA 4, HBD 1, PSA 67.48, QED 0.91
Compound (SMILES): Cc1occc1CN(C)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: QPBGMGNRXJJHNE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9573.36 nM (pChEMBL 5.019999980926514)
Descriptors: MW 275.31, ALogP 1.95, HBA 4, HBD 1, PSA 67.48, QED 0.93
Compound (SMILES): CC(Nc1cnn(C)c(=O)c1Cl)c1ccc(F)c(F)c1
InChIKey: MCHOAOJWYUIOFD-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 299.71, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.95
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XPMIABRYYGRCIC-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 = 3596.82 nM (pChEMBL 5.440000057220459)
Descriptors: MW 315.33, ALogP 1.49, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1737.78 nM (pChEMBL 5.760000228881836)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccoc2)ccc1=O
InChIKey: ZRDCGYDSIQUNOM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3442.33 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.25, ALogP 1.3, HBA 4, HBD 2, PSA 76.27, QED 0.86
Compound (SMILES): CN(Cc1ccsc1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: LKNJWNCSNCLTPA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4045.45 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.35, ALogP 2.11, HBA 4, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2411.66 nM (pChEMBL 5.619999885559082)
Descriptors: MW 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)CCc2ccsc2)ccc1=O
InChIKey: IDHJBKLGZXIYGT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12670.1 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.33, ALogP 2.02, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c(C(=O)O)c1
InChIKey: MDWCNQAKANCWRN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38874.8 nM (pChEMBL 4.409999847412109)
Descriptors: MW 357.39, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.73
Compound (SMILES): Cc1ccc(C)c(OC2CCN(C(=O)CNc3ccccc3Cl)CC2)c1
InChIKey: VDTHHKVISFVWBD-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 = 12670.18 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.9, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cn1cc(Br)cc(NC(=O)CC(C)(C)C)c1=O
InChIKey: WZSIVJCISYQDNE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12028.14 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.18, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCC(=O)Nc1cc(Br)cn(C)c1=O
InChIKey: QAKLZPHZJSZPHA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7914.74 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.1, ALogP 1.5, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): Cn1cc(Br)cc(NC(=O)CC2CCC2)c1=O
InChIKey: LIEHYPYLCPIIJL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.17, ALogP 2.28, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): COCCn1cc(NC(=O)NC(C)CCc2ccccc2)ccc1=O
InChIKey: HWSDMOODHXHDHW-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 343.43, ALogP 2.64, HBA 4, HBD 2, PSA 72.36, QED 0.77
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)CC1CCC1
InChIKey: SYLCKOUNRHOPTK-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 234.3, ALogP 1.82, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): COCCn1cc(NC(=O)C(C)CCc2ccccc2F)ccc1=O
InChIKey: WBUYTDAIXOBKFO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4011.62 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.4, ALogP 2.84, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: MIEYOEBMOKJGLW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17430.13 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.36, ALogP 1.35, HBA 7, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: ZHWPDNIQYHZNLX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39765.66 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.39, ALogP 1.83, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1cccc(CNc2cc(C)nc(-c3ccncc3)n2)c1OC
InChIKey: GOYYANWVIIOLJE-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 336.4, ALogP 3.48, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): O=C(Nc1cccn(Cc2ccccc2)c1=O)c1ccncc1F
InChIKey: YCMNSWFOYBDPHZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31197 nM (pChEMBL 4.510000228881836)
Descriptors: MW 323.33, ALogP 2.68, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): NC(=O)CCS(=O)(=O)Cc1ccc(OCC(F)(F)F)cc1
InChIKey: PDXREEBWZFBFPO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 68356.93 nM (pChEMBL 4.170000076293945)
Descriptors: MW 325.31, ALogP 1.42, HBA 4, HBD 1, PSA 86.46, QED 0.82
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)NCc1cccc(F)c1
InChIKey: POYRGBHIKINMQK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6799.3 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.31, ALogP 2.15, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: DLTPKYADHJQSSP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6691.91 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.3, ALogP 2.89, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(Cl)c1
InChIKey: DBEGURASFTYNAP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4995.2 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.75, ALogP 2.53, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cc(F)ccc1F
InChIKey: QDFVYKJLNMYBRT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2087.04 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.29, ALogP 2.15, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(F)c1
InChIKey: OHAXSLXJLVIOLI-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 274.3, ALogP 2.01, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): N#Cc1nccnc1N1CCC(CSc2ccccc2)C1
InChIKey: CKPUSQCJZMTSBK-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 = 20210.19 nM (pChEMBL 4.690000057220459)
Descriptors: MW 296.4, ALogP 2.97, HBA 5, HBD 0, PSA 52.81, QED 0.81
Compound (SMILES): CS(=O)(=O)CCCSc1n[nH]c(-c2ccc3c(c2)CCC3)n1
InChIKey: HIYSVHWFPFNZCD-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 = 19452.29 nM (pChEMBL 4.710000038146973)
Descriptors: MW 337.47, ALogP 2.49, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)on1
InChIKey: YUFBPELISPUJGK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11269.62 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.32, ALogP 2.58, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): Oc1ccc(N(CCc2ccccc2)CCn2cncn2)cc1
InChIKey: DPBLKRRBWZOYBS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.38, ALogP 2.73, HBA 5, HBD 1, PSA 54.18, QED 0.73
Compound (SMILES): Cc1cccc(OC2CCN(c3nccnc3C#N)CC2)n1
InChIKey: FGVVUJGZAVUTSN-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 = 45960.78 nM (pChEMBL 4.340000152587891)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 0, PSA 74.93, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C2CCCO2)cc1OCc1cccnc1
InChIKey: RXZCZLXALDKZDM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 72558.03 nM (pChEMBL 4.139999866485596)
Descriptors: MW 328.37, ALogP 2.79, HBA 5, HBD 1, PSA 69.68, QED 0.88
Compound (SMILES): CN(Cc1ccco1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: JAUHNVGQLPZUPR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9890.48 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 1.64, HBA 4, HBD 1, PSA 67.48, QED 0.91
Compound (SMILES): Cc1occc1CN(C)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: QPBGMGNRXJJHNE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.31, ALogP 1.95, HBA 4, HBD 1, PSA 67.48, QED 0.93
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XPMIABRYYGRCIC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1191.69 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.33, ALogP 1.49, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccoc2)ccc1=O
InChIKey: ZRDCGYDSIQUNOM-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 = 7288.74 nM (pChEMBL 5.139999866485596)
Descriptors: MW 247.25, ALogP 1.3, HBA 4, HBD 2, PSA 76.27, QED 0.86
Compound (SMILES): CN(Cc1ccsc1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: LKNJWNCSNCLTPA-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 = 4990.55 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.35, ALogP 2.11, HBA 4, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-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 = 4719.46 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)CCc2ccsc2)ccc1=O
InChIKey: IDHJBKLGZXIYGT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13276.62 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.33, ALogP 2.02, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c(C(=O)O)c1
InChIKey: MDWCNQAKANCWRN-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 = 20497.72 nM (pChEMBL 4.690000057220459)
Descriptors: MW 357.39, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.73
Compound (SMILES): Cn1cc(Br)cc(NC(=O)CC(C)(C)C)c1=O
InChIKey: WZSIVJCISYQDNE-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 301.18, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): COCCn1cc(NC(=O)NC(C)CCc2ccccc2)ccc1=O
InChIKey: HWSDMOODHXHDHW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3503.62 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.43, ALogP 2.64, HBA 4, HBD 2, PSA 72.36, QED 0.77
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)CC1CCC1
InChIKey: SYLCKOUNRHOPTK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7204.93 nM (pChEMBL 5.139999866485596)
Descriptors: MW 234.3, ALogP 1.82, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): COCCn1cc(NC(=O)C(C)CCc2ccccc2F)ccc1=O
InChIKey: WBUYTDAIXOBKFO-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 346.4, ALogP 2.84, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: MIEYOEBMOKJGLW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.36, ALogP 1.35, HBA 7, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)NCc1cccc(F)c1
InChIKey: POYRGBHIKINMQK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.31, ALogP 2.15, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: DLTPKYADHJQSSP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5425.25 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.3, ALogP 2.89, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(Cl)c1
InChIKey: DBEGURASFTYNAP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6563.73 nM (pChEMBL 5.179999828338623)
Descriptors: MW 290.75, ALogP 2.53, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cc(F)ccc1F
InChIKey: QDFVYKJLNMYBRT-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 292.29, ALogP 2.15, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(F)c1
InChIKey: OHAXSLXJLVIOLI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7597.51 nM (pChEMBL 5.119999885559082)
Descriptors: MW 274.3, ALogP 2.01, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): Oc1ccc(N(CCc2ccccc2)CCn2cncn2)cc1
InChIKey: DPBLKRRBWZOYBS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 56748.6 nM (pChEMBL 4.25)
Descriptors: MW 308.38, ALogP 2.73, HBA 5, HBD 1, PSA 54.18, QED 0.73
Compound (SMILES): CN(Cc1ccco1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: JAUHNVGQLPZUPR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.28, ALogP 1.64, HBA 4, HBD 1, PSA 67.48, QED 0.91
Compound (SMILES): Cc1occc1CN(C)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: QPBGMGNRXJJHNE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9942.29 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.95, HBA 4, HBD 1, PSA 67.48, QED 0.93
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XPMIABRYYGRCIC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3204.88 nM (pChEMBL 5.489999771118164)
Descriptors: MW 315.33, ALogP 1.49, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-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 = 5681.37 nM (pChEMBL 5.25)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccoc2)ccc1=O
InChIKey: ZRDCGYDSIQUNOM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3035.49 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.25, ALogP 1.3, HBA 4, HBD 2, PSA 76.27, QED 0.86
Compound (SMILES): CN(Cc1ccsc1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: LKNJWNCSNCLTPA-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 = 3424.32 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.35, ALogP 2.11, HBA 4, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-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 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)CCc2ccsc2)ccc1=O
InChIKey: IDHJBKLGZXIYGT-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 = 13889.17 nM (pChEMBL 4.860000133514404)
Descriptors: MW 262.33, ALogP 2.02, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c(C(=O)O)c1
InChIKey: MDWCNQAKANCWRN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18170.82 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.39, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.73
Compound (SMILES): COc1cccc(CNc2cc(C)nc(-c3ccncc3)n2)c1OC
InChIKey: GOYYANWVIIOLJE-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 336.4, ALogP 3.48, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)NCc1cccc(F)c1
InChIKey: POYRGBHIKINMQK-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 = 9232.23 nM (pChEMBL 5.039999961853027)
Descriptors: MW 289.31, ALogP 2.15, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: DLTPKYADHJQSSP-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 = 5485.45 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.3, ALogP 2.89, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(Cl)c1
InChIKey: DBEGURASFTYNAP-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 290.75, ALogP 2.53, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cc(F)ccc1F
InChIKey: QDFVYKJLNMYBRT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 814.34 nM (pChEMBL 6.090000152587891)
Descriptors: MW 292.29, ALogP 2.15, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(F)c1
InChIKey: OHAXSLXJLVIOLI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8666.27 nM (pChEMBL 5.059999942779541)
Descriptors: MW 274.3, ALogP 2.01, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XPMIABRYYGRCIC-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 = 3340.82 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.33, ALogP 1.49, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2248.08 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccoc2)ccc1=O
InChIKey: ZRDCGYDSIQUNOM-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 = 8844.76 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.25, ALogP 1.3, HBA 4, HBD 2, PSA 76.27, QED 0.86
Compound (SMILES): CN(Cc1ccsc1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: LKNJWNCSNCLTPA-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 2.11, HBA 4, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2321.38 nM (pChEMBL 5.630000114440918)
Descriptors: MW 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)NCc1cccc(F)c1
InChIKey: POYRGBHIKINMQK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6633.46 nM (pChEMBL 5.179999828338623)
Descriptors: MW 289.31, ALogP 2.15, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cc(F)ccc1F
InChIKey: QDFVYKJLNMYBRT-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 = 21126.84 nM (pChEMBL 4.670000076293945)
Descriptors: MW 292.29, ALogP 2.15, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XPMIABRYYGRCIC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2681.39 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.33, ALogP 1.49, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1755.24 nM (pChEMBL 5.760000228881836)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2422.74 nM (pChEMBL 5.619999885559082)
Descriptors: MW 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cc(F)ccc1F
InChIKey: QDFVYKJLNMYBRT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 805.74 nM (pChEMBL 6.090000152587891)
Descriptors: MW 292.29, ALogP 2.15, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2084.38 nM (pChEMBL 5.679999828338623)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-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 = 5060.7 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): CC(C(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl.Cl
InChIKey: RIDNXLYVWLJWGX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.42, ALogP 2.59, HBA 4, HBD 0, PSA 60.23, QED 0.86
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: NQIJLFZZDPJFDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.54, ALogP 0.74, HBA 7, HBD 0, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(CCC2CCNCC2)CC1.Cl.Cl
InChIKey: UZFNZDDNNRDDTP-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 406.74, ALogP 7.57, HBA 2, HBD 1, PSA 15.27, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: PTXAVSOTUORSIY-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 378.69, ALogP 6.79, HBA 2, HBD 1, PSA 15.27, QED 0.32
Compound (SMILES): CC(C(=O)N1CCN(C(C#N)c2cccnc2)CC1)(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: CWDGLMGAKXDITE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.52, ALogP 3.8, HBA 4, HBD 0, PSA 60.23, QED 0.64
Compound (SMILES): Cl.Cl.Cl.N[C@H]1C2CCC1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: IDRPBYLDDBGUGX-PEPFUBAYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CN(C)CC[C@H]1CN=CN1.Cl.Cl
InChIKey: ZYESKZUSNANUBS-KLXURFKVSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney by liquid scintillation counting
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 141.22, ALogP -0.06, HBA 3, HBD 1, PSA 27.63, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: JZTGRUQYXHMXTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 499.7, ALogP 6.06, HBA 5, HBD 1, PSA 46.62, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: YOWGZBFRTIIBGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 513.73, ALogP 6.45, HBA 5, HBD 1, PSA 46.62, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: UFDBSHIFTNZQFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 534.14, ALogP 6.71, HBA 5, HBD 1, PSA 46.62, QED 0.35
Compound (SMILES): Cl.Cl.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OWOVYLSSMDVDIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of p72 Syk
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(OCCCCCCOc2cccc(C(=N)N)c2)c1
InChIKey: PXKDPVYGVVFWNN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc(O)c4)nn3)C[C@@H]2C1.Cl.Cl
InChIKey: UAVGLVRLHVEELC-DUFSSLHGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.37, ALogP 1.85, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): Cc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cl.Cl
InChIKey: FELSGZZDNMNXNR-TYIJTUDGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: BGJVPBPQSZWVBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 661.29, ALogP 9.42, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): Cl.Cl.Cl.NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccccc12
InChIKey: WYRMURMGXPBULV-UWCBQFGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.92, ALogP 5.38, HBA 4, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCNC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: DQUAGQIVEFTVMW-HUDQUHEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.99, ALogP 5.22, HBA 4, HBD 4, PSA 99.71, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\N=C(N)N)C(Sc1nc3ccccc3[nH]1)C2.Cl.Cl
InChIKey: KWUPECYVZRBRRM-LXRKVLCFSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 396.48, ALogP 2.27, HBA 6, HBD 3, PSA 123.9, QED 0.35
Compound (SMILES): Cl.Cl.NCc1cccc2cc3cccc(CN)c3nc12
InChIKey: LKBBXJIILAKAGY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.31, ALogP 2.31, HBA 3, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ncccc3OCCCO)CC2)c1.Cl.Cl
InChIKey: FQVSTMRMZCCFGP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.78, ALogP 6.04, HBA 7, HBD 4, PSA 121.97, QED 0.15
Compound (SMILES): CN(C)c1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl.Cl
InChIKey: SCMLPJOWRTWWKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.71, ALogP 6.26, HBA 5, HBD 2, PSA 63.65, QED 0.23
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: VIMNOWLLOWZTFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.67, ALogP 6.83, HBA 5, HBD 3, PSA 70.07, QED 0.2
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccn2)n1C.Cl.Cl.Cl.Cl
InChIKey: VJCXQFZISDAORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49