lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CCCn2ccnc2C)nc(C(C)C)n1
InChIKey: ZSVPABHNMCJMEN-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 301.39, ALogP 2.83, HBA 5, HBD 1, PSA 72.7, QED 0.89
Compound (SMILES): CC(NC(=O)NCC(C)(C)C(N)=O)c1nc(-c2ccccc2)cs1
InChIKey: XBCNRIKZBVDLKV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 2.68, HBA 4, HBD 3, PSA 97.11, QED 0.75
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3sccc13)CC2
InChIKey: CJTRWGLDJUPRLD-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 299.36, ALogP 1.35, HBA 7, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCn1nc2c(cc1=O)CN(c1ncnc3sccc13)CC2
InChIKey: JPHHZXXWLNTPHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15459.28 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.39, ALogP 1.83, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1nc(CNC(=O)N2CCN(c3ccc(Cl)cn3)CC2)sc1C
InChIKey: ZFBOZQLULXPUOM-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 = 42514.56 nM (pChEMBL 4.369999885559082)
Descriptors: MW 365.89, ALogP 2.84, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CCCn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: FKPYTTDCPGFWDD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43482.86 nM (pChEMBL 4.360000133514404)
Descriptors: MW 327.41, ALogP 2.22, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(NCC1CCC1)c1ccnc(-n2ccnc2)c1
InChIKey: WZIBGZGYSIXGSZ-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 256.31, ALogP 1.8, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): COCCNC(=O)CCNc1cc(C)nc(-c2ccncc2)n1
InChIKey: MJULNXIOAXUWAD-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 315.38, ALogP 1.41, HBA 6, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)NC(C)c2ccco2)CC1
InChIKey: WVPROKRRGAFUEY-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 343.43, ALogP 2.29, HBA 5, HBD 1, PSA 57.95, QED 0.87
Compound (SMILES): CCC1CCC(CNC(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIKey: KNWIZTGJAQDAKH-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 296.8, ALogP 2.97, HBA 2, HBD 2, PSA 61.96, QED 0.9
Compound (SMILES): CC(C)(C)OCCN1CCCC1c1nc(Cc2ccc(F)cc2)no1
InChIKey: BMYWMSFTSYGKKE-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 347.43, ALogP 3.75, HBA 5, HBD 0, PSA 51.39, QED 0.8
Compound (SMILES): Cc1ccccc1CC(C)(C)NC(=O)c1cccc(OCC(N)=O)c1
InChIKey: KLEVBGZPYGLKOL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 77206.39 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.42, ALogP 2.61, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): Cc1csc(CN(C)C(C)C(=O)N2CCc3ccccc3C2)n1
InChIKey: BSZAYHXASVLNJR-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 329.47, ALogP 2.86, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): NC(=O)CN1CCN(CC2CC2)c2ccccc21
InChIKey: ZJXNPJRPWCVXSD-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 245.33, ALogP 1.21, HBA 3, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): NC(=O)NC(=O)CCN1CCN(CC2CC2)c2ccccc21
InChIKey: YJVVPPVHIWDFMN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 1.31, HBA 4, HBD 2, PSA 78.67, QED 0.86
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cc2sc(N(C)C)nc2s1
InChIKey: RSCOACROLRURDJ-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 = 21911.55 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.43, ALogP 2.11, HBA 7, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): Cc1ccc(N2CCCN(C(=O)c3cn(C)c4ccccc34)CC2)nn1
InChIKey: HYHIPCJXRYMGPH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.63, HBA 5, HBD 0, PSA 54.26, QED 0.71
Compound (SMILES): COC1CCN(CCNC(=O)NC(C)c2ccc(F)c(F)c2)CC1
InChIKey: QHUULBATBSFPJR-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 341.4, ALogP 2.44, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(Nc1ccc(-n2cncn2)nc1)N(CC1CCOC1)C1CC1
InChIKey: UMRAJIMRZQFECI-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.38, ALogP 1.7, HBA 6, HBD 1, PSA 85.17, QED 0.9
Compound (SMILES): CC(NC(=O)CNC(=O)OC(C)(C)C)c1ccc(Cl)s1
InChIKey: GLOZWTKZEQQYJN-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 318.83, ALogP 3.1, HBA 4, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CCn1c(C)cc(C(=O)N2CCC(NC(=O)c3cc(C)no3)CC2)c1C
InChIKey: OEBFWUXUSCNAPO-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 358.44, ALogP 2.46, HBA 5, HBD 1, PSA 80.37, QED 0.91
Compound (SMILES): O=C(OCC1CCN(c2ccccc2)C1)c1cscn1
InChIKey: ZIIXMXHPSQNALO-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 = 29886.29 nM (pChEMBL 4.53000020980835)
Descriptors: MW 288.37, ALogP 2.83, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): CCn1c(C)cc(C(=O)N2CCC(NC(=O)c3ccc(C)o3)CC2)c1C
InChIKey: MFSJVOQRUDAZKC-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 357.45, ALogP 3.06, HBA 4, HBD 1, PSA 67.48, QED 0.91
Compound (SMILES): COCc1nc(C(=O)OCC2CCN(c3ccccc3)C2)cs1
InChIKey: NLEOWMPIGYINSZ-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 332.42, ALogP 2.97, HBA 6, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): CCn1c(C)cc(C(=O)N2CCC(Nc3cccnn3)CC2)c1C
InChIKey: JVVPRASQPGJHEP-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 327.43, ALogP 2.63, HBA 5, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1nnc(NCC(c2ccco2)N2CCCC2)c(C#N)c1C
InChIKey: PIXQXXGBRAKCKJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27103.96 nM (pChEMBL 4.570000171661377)
Descriptors: MW 311.39, ALogP 2.81, HBA 6, HBD 1, PSA 77.98, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)NCC2CCS(=O)(=O)C2)n1
InChIKey: WKRIMPCQSZSUAZ-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 268.34, ALogP 0.55, HBA 4, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): CCc1ncncc1C(=O)NCCNS(=O)(=O)c1ccccc1
InChIKey: WVCLTXYCMGEAKG-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.4, ALogP 0.75, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): Cc1nnc(NCC(c2ccco2)N(C)C)c(C#N)c1C
InChIKey: XYOWUZCRZMERBV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24782.27 nM (pChEMBL 4.610000133514404)
Descriptors: MW 285.35, ALogP 2.27, HBA 6, HBD 1, PSA 77.98, QED 0.91
Compound (SMILES): CCc1ncncc1C(=O)NCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: JCAKUIVCJGPIRZ-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 348.43, ALogP 1.06, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): Cc1occc1C(=O)N1CCOC2(CCCC2)C1
InChIKey: CSEVUCGNVNNQQP-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 249.31, ALogP 2.37, HBA 3, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): Cn1c(NCC(=O)N2CCCC2)c(C#N)c(=O)n(C)c1=O
InChIKey: WVIISZRRPYOEGN-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 291.31, ALogP -1.01, HBA 7, HBD 1, PSA 100.13, QED 0.77
Compound (SMILES): O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCN(c2cnccn2)CC1
InChIKey: OISBKXZTQBFZBX-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 = 2634.61 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.28, ALogP 2.39, HBA 6, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)N1CCN(c2cnccn2)CC1
InChIKey: VDCCENAKZAYFMO-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 334.38, ALogP 1.62, HBA 6, HBD 0, PSA 67.15, QED 0.73
Compound (SMILES): COC(=O)C(O)C1CCN(CCc2ccncc2)CC1
InChIKey: KTYHQCXTLWHYGB-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 278.35, ALogP 0.87, HBA 5, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): COC(=O)C(O)C1CCN(CCc2ccccn2)CC1
InChIKey: LDSQDDGJARAGSB-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 278.35, ALogP 0.87, HBA 5, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): COC(=O)C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: QJJSCDHVTWKVOR-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 291.39, ALogP 1.78, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCc1noc(Cn2c(=O)c3c(C(F)(F)F)cc(C)nc3n2C)n1
InChIKey: RLMBMNDNDGWVQK-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 = 34764.74 nM (pChEMBL 4.460000038146973)
Descriptors: MW 341.29, ALogP 2.06, HBA 7, HBD 0, PSA 78.74, QED 0.73
Compound (SMILES): Cc1cn2nc(N(C)C3CCCN(c4cccnn4)C3)sc2n1
InChIKey: ZFLVVLOUOIFCIF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43456.5 nM (pChEMBL 4.360000133514404)
Descriptors: MW 329.43, ALogP 1.99, HBA 8, HBD 0, PSA 62.45, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(CC(=O)N3CCN(C(=O)C(C)C)CC3)cc2)cs1
InChIKey: HOYLDEQJRWXIFS-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 371.51, ALogP 2.99, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2cc(Cl)ccc2O)CC1
InChIKey: IPHRLUUMLMXIQT-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 = 80220.37 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.75, ALogP 1.79, HBA 3, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1nc3ccccc3s1)CC2
InChIKey: IAUJWDBFVKKKAB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 80910.19 nM (pChEMBL 4.090000152587891)
Descriptors: MW 298.37, ALogP 1.95, HBA 6, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): CCn1nc2c(cc1=O)CN(c1nc3ccccc3s1)CC2
InChIKey: GYSTYGYAINXEKN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 73735.06 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.4, ALogP 2.44, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3sccc13)CC2
InChIKey: CJTRWGLDJUPRLD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6318.08 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.36, ALogP 1.35, HBA 7, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCn1nc2c(cc1=O)CN(c1ncnc3sccc13)CC2
InChIKey: JPHHZXXWLNTPHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11466.99 nM (pChEMBL 4.940000057220459)
Descriptors: MW 313.39, ALogP 1.83, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1nc(CNC(=O)N2CCN(c3ccc(Cl)cn3)CC2)sc1C
InChIKey: ZFBOZQLULXPUOM-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 = 31456.54 nM (pChEMBL 4.5)
Descriptors: MW 365.89, ALogP 2.84, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CCCn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: FKPYTTDCPGFWDD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33495.93 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.41, ALogP 2.22, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccccc1CC(C)(C)NC(=O)c1cccc(OCC(N)=O)c1
InChIKey: KLEVBGZPYGLKOL-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 340.42, ALogP 2.61, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cc2sc(N(C)C)nc2s1
InChIKey: RSCOACROLRURDJ-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 = 10785.88 nM (pChEMBL 4.96999979019165)
Descriptors: MW 327.43, ALogP 2.11, HBA 7, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(OCC1CCN(c2ccccc2)C1)c1cscn1
InChIKey: ZIIXMXHPSQNALO-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 = 4136.6 nM (pChEMBL 5.380000114440918)
Descriptors: MW 288.37, ALogP 2.83, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): COCc1nc(C(=O)OCC2CCN(c3ccccc3)C2)cs1
InChIKey: NLEOWMPIGYINSZ-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 = 16004.32 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.42, ALogP 2.97, HBA 6, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): Cc1nnc(NCC(c2ccco2)N2CCCC2)c(C#N)c1C
InChIKey: PIXQXXGBRAKCKJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17778.37 nM (pChEMBL 4.75)
Descriptors: MW 311.39, ALogP 2.81, HBA 6, HBD 1, PSA 77.98, QED 0.91
Compound (SMILES): CCc1ncncc1C(=O)NCCNS(=O)(=O)c1ccccc1
InChIKey: WVCLTXYCMGEAKG-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.4, ALogP 0.75, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): Cc1nnc(NCC(c2ccco2)N(C)C)c(C#N)c1C
InChIKey: XYOWUZCRZMERBV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24075.7 nM (pChEMBL 4.619999885559082)
Descriptors: MW 285.35, ALogP 2.27, HBA 6, HBD 1, PSA 77.98, QED 0.91
Compound (SMILES): O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCN(c2cnccn2)CC1
InChIKey: OISBKXZTQBFZBX-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 = 3370.12 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.28, ALogP 2.39, HBA 6, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): Cc1nc(-c2ccc(CC(=O)N3CCN(C(=O)C(C)C)CC3)cc2)cs1
InChIKey: HOYLDEQJRWXIFS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12425.79 nM (pChEMBL 4.909999847412109)
Descriptors: MW 371.51, ALogP 2.99, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3sccc13)CC2
InChIKey: CJTRWGLDJUPRLD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5547.56 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.36, ALogP 1.35, HBA 7, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCCn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: FKPYTTDCPGFWDD-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.41, ALogP 2.22, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1nnc(NCC(c2ccco2)N2CCCC2)c(C#N)c1C
InChIKey: PIXQXXGBRAKCKJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.39, ALogP 2.81, HBA 6, HBD 1, PSA 77.98, QED 0.91
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3sccc13)CC2
InChIKey: CJTRWGLDJUPRLD-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): O=C(NCc1ccc2c(c1)OCCO2)N1CCC(CO)CC1
InChIKey: GFSGBQUFBNDUER-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 306.36, ALogP 1.37, HBA 4, HBD 2, PSA 71.03, QED 0.88
Compound (SMILES): CC(=O)NCCCSC1CCN(c2ccccc2Cl)C1=O
InChIKey: MVADVMPHMKKMPB-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 326.85, ALogP 2.7, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(=O)NCCCSC1CCN(c2c(F)cccc2F)C1=O
InChIKey: SLVNNSNZLQLHKP-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 328.38, ALogP 2.33, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(=O)NCCCSC1CCN(c2ccccc2F)C1=O
InChIKey: JPIBJBDCUWWZLK-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 310.39, ALogP 2.19, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)ccc1=O
InChIKey: JOQDZOKBWQMRKJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5840.01 nM (pChEMBL 5.230000019073486)
Descriptors: MW 354.41, ALogP 2.79, HBA 4, HBD 3, PSA 92.23, QED 0.74
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(N(C)CC)cc2)ccc1=O
InChIKey: MRYJIEHYTJFOMZ-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 313.4, ALogP 2.97, HBA 4, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): CCCn1cc(NC(=O)c2ccncc2)ccc1=O
InChIKey: ICYINOYUJMKTEP-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 = 5286.84 nM (pChEMBL 5.28000020980835)
Descriptors: MW 257.29, ALogP 1.91, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1472.19 nM (pChEMBL 5.829999923706055)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2cccnc2O)ccc1=O
InChIKey: WKVVMIOVJGWZCT-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 273.29, ALogP 1.61, HBA 5, HBD 2, PSA 84.22, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCN(Cc3cscn3)CC2)ccc1=O
InChIKey: JOBXBUUTAUZHOJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8514.7 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.42, ALogP 1.19, HBA 6, HBD 1, PSA 70.47, QED 0.92
Compound (SMILES): COC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CCOC1
InChIKey: IUNXNCCITWNQIO-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 337.37, ALogP 2.48, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1705.08 nM (pChEMBL 5.769999980926514)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): Cc1nc(N2CCC(CN3CCCC3)CC2)c2cnn(C)c2n1
InChIKey: VFEKNKIUPMBLRC-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 314.44, ALogP 1.98, HBA 6, HBD 0, PSA 50.08, QED 0.87
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(C#N)n(C)c2C)C1
InChIKey: BMASAJGMXLWMEH-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 289.38, ALogP 1.98, HBA 5, HBD 0, PSA 58.26, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCSCC1)c1ccoc1
InChIKey: VJNRMXRTHZZYMW-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 241.31, ALogP 1.27, HBA 4, HBD 2, PSA 62.47, QED 0.84
Compound (SMILES): COc1cc2nc(NCc3cc(C)on3)nc(N)c2cc1OC
InChIKey: DRACALUAHDMVSB-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 315.33, ALogP 2.14, HBA 8, HBD 2, PSA 108.32, QED 0.74
Compound (SMILES): CCOCCOCc1cccc(CNc2cncc(-n3cccn3)n2)c1
InChIKey: OILVPXRGQHPGKS-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 = 29905.67 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.43, ALogP 2.83, HBA 7, HBD 1, PSA 74.09, QED 0.57
Compound (SMILES): COc1cc(NC(=O)N(C)Cc2ccc(Br)o2)ncn1
InChIKey: RWRZLIHWCIBMEW-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 341.17, ALogP 2.5, HBA 5, HBD 1, PSA 80.49, QED 0.92
Compound (SMILES): CCCNC(=O)CCNc1cncc(-n2nc(C)cc2C)n1
InChIKey: NABDNMVBWDLVPS-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 = 27988.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.38, ALogP 1.61, HBA 6, HBD 2, PSA 84.73, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2cncc(NCCNS(C)(=O)=O)n2)n1
InChIKey: ZNCILKYPXLTHCJ-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 = 20867.89 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.38, ALogP 0.24, HBA 7, HBD 2, PSA 101.8, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2cncc(NCCC(=O)NC(C)C)n2)n1
InChIKey: YVPKFHCJLZTGGG-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 = 24145.87 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.38, ALogP 1.61, HBA 6, HBD 2, PSA 84.73, QED 0.85
Compound (SMILES): Cc1cnn(CC2CCCN2Cc2cc(=O)n3cc(C)ccc3n2)c1
InChIKey: JCDUWHJBWOTDOK-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 337.43, ALogP 2.17, HBA 6, HBD 0, PSA 55.43, QED 0.73
Compound (SMILES): NCC1(c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: AUSNQSGELDROQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 257.3, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1ccccn1)CC2
InChIKey: SKJYLFZZESSKCF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20876.83 nM (pChEMBL 4.679999828338623)
Descriptors: MW 284.36, ALogP 1.61, HBA 5, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1cc(C)no1)CC2
InChIKey: OLBHKCQQPSLNRK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24780.51 nM (pChEMBL 4.610000133514404)
Descriptors: MW 288.35, ALogP 1.51, HBA 6, HBD 0, PSA 64.16, QED 0.85
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2cncc(-n3cccn3)n2)CC1
InChIKey: PLPCFAVMTBEXIQ-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 = 29019.19 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.4, ALogP 2.76, HBA 6, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): COc1ccc(N)c(N2CCN(C(C)=O)CC2)n1
InChIKey: SLSGBZVKCWAPAV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16535.36 nM (pChEMBL 4.78000020980835)
Descriptors: MW 250.3, ALogP 0.34, HBA 5, HBD 1, PSA 71.69, QED 0.82
Compound (SMILES): COCc1nc2cc(NCc3nc(C)cs3)ccc2o1
InChIKey: XQZSAUDVTJDHAK-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3sc(C)nc3C)ccc2o1
InChIKey: ANYWCBVYCUZTJP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.39, ALogP 3.66, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3scnc3C)ccc2o1
InChIKey: LKQJRGJQFUDQEV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 77463.79 nM (pChEMBL 4.110000133514404)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3ccc(CO)o3)ccc2o1
InChIKey: JWQXDFSUVSBZMM-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 2.67, HBA 6, HBD 2, PSA 80.66, QED 0.73
Compound (SMILES): COCc1nc2cc(NCc3csc(C)n3)ccc2o1
InChIKey: AUNZVTHRMLNIJO-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3ncc[nH]3)ccc2o1
InChIKey: RXLAJXBZOWLRHI-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 2.31, HBA 5, HBD 2, PSA 75.97, QED 0.73
Compound (SMILES): COCc1nc2cc(NCc3cc[nH]n3)ccc2o1
InChIKey: HLVYEEYOAXABMH-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 2.31, HBA 5, HBD 2, PSA 75.97, QED 0.73
Compound (SMILES): CC(C)C(=O)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O
InChIKey: IAMPLITUIPPITB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.31, ALogP 2.46, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccccc3Br)C2)CC1
InChIKey: CJKJTFOGPFWJNZ-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 = 19420.8 nM (pChEMBL 4.710000038146973)
Descriptors: MW 424.3, ALogP 2.1, HBA 4, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CN(C)CCn1c(=O)oc2ccc(NC(=O)N3CCCCCC3)cc21
InChIKey: XOFFAUKTYGXTTO-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 346.43, ALogP 2.56, HBA 5, HBD 1, PSA 70.72, QED 0.92
Compound (SMILES): CCC(=O)NCC(=O)NCC(C)(C)c1cccc(Br)c1
InChIKey: ISRPYTZHGWCJFA-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 341.25, ALogP 2.37, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(CCCNCc1ccc(Cl)c2cccnc12)NC1CC1
InChIKey: PYIGUKYHSUVLOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 317.82, ALogP 3.04, HBA 3, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(I)c2)sc1C(=O)O
InChIKey: ZAMWHWCAPAYRHM-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 = 6100.84 nM (pChEMBL 5.210000038146973)
Descriptors: MW 423.25, ALogP 3.16, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)c1
InChIKey: UNAKSNRJNVDAQY-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 = 16646.56 nM (pChEMBL 4.78000020980835)
Descriptors: MW 325.41, ALogP 3.12, HBA 4, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(OC(F)F)c2)sc1C(=O)O
InChIKey: CXPPOLTYTHKTLC-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 = 16367.89 nM (pChEMBL 4.789999961853027)
Descriptors: MW 363.36, ALogP 3.16, HBA 5, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCCN2C(=O)OC(C)(C)C)cn1
InChIKey: QQVPQIDJDZRMQW-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 333.43, ALogP 2.8, HBA 4, HBD 1, PSA 71.53, QED 0.92
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)ccc1=O
InChIKey: JOQDZOKBWQMRKJ-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 = 4750.04 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.41, ALogP 2.79, HBA 4, HBD 3, PSA 92.23, QED 0.74
Compound (SMILES): CCCn1cc(NC(=O)c2ccncc2)ccc1=O
InChIKey: ICYINOYUJMKTEP-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 257.29, ALogP 1.91, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1050.52 nM (pChEMBL 5.980000019073486)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): Cn1cc(NC(=O)N2CCN(Cc3cscn3)CC2)ccc1=O
InChIKey: JOBXBUUTAUZHOJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8587.55 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.42, ALogP 1.19, HBA 6, HBD 1, PSA 70.47, QED 0.92
Compound (SMILES): COC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CCOC1
InChIKey: IUNXNCCITWNQIO-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 337.37, ALogP 2.48, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-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 = 21500.73 nM (pChEMBL 4.670000076293945)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): COc1cc2nc(NCc3cc(C)on3)nc(N)c2cc1OC
InChIKey: DRACALUAHDMVSB-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 = 89525.38 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.33, ALogP 2.14, HBA 8, HBD 2, PSA 108.32, QED 0.74
Compound (SMILES): CCOCCOCc1cccc(CNc2cncc(-n3cccn3)n2)c1
InChIKey: OILVPXRGQHPGKS-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 = 18996.57 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.43, ALogP 2.83, HBA 7, HBD 1, PSA 74.09, QED 0.57
Compound (SMILES): CCCNC(=O)CCNc1cncc(-n2nc(C)cc2C)n1
InChIKey: NABDNMVBWDLVPS-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 = 21993.66 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.38, ALogP 1.61, HBA 6, HBD 2, PSA 84.73, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2cncc(NCCNS(C)(=O)=O)n2)n1
InChIKey: ZNCILKYPXLTHCJ-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 = 8180.84 nM (pChEMBL 5.090000152587891)
Descriptors: MW 310.38, ALogP 0.24, HBA 7, HBD 2, PSA 101.8, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2cncc(NCCC(=O)NC(C)C)n2)n1
InChIKey: YVPKFHCJLZTGGG-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 = 15173.69 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.38, ALogP 1.61, HBA 6, HBD 2, PSA 84.73, QED 0.85
Compound (SMILES): Cc1cnn(CC2CCCN2Cc2cc(=O)n3cc(C)ccc3n2)c1
InChIKey: JCDUWHJBWOTDOK-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 = 95892.83 nM (pChEMBL 4.019999980926514)
Descriptors: MW 337.43, ALogP 2.17, HBA 6, HBD 0, PSA 55.43, QED 0.73