lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(C(=O)c1ccccc1)CC2
InChIKey: MEHDUMLNZHFLRQ-HUUCEWRRSA-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 360.41, ALogP 0.67, HBA 5, HBD 1, PSA 87.15, QED 0.8
Compound (SMILES): O=C(O)c1cn(-c2ccccn2)c(=O)c2ccccc12
InChIKey: RTCWFJGFEMREAC-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 = 8929.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.26, ALogP 2.08, HBA 4, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): CC(C)CCc1n[nH]c(C(=O)O)c1Cl
InChIKey: CTRWWACYUHKWBN-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 216.67, ALogP 2.35, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): O=C1CC(c2ccc(O)cc2)c2c(c(C(=O)O)cn2-c2ccccc2)N1
InChIKey: AYATVPRLCRTHPB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.36, ALogP 3.36, HBA 4, HBD 3, PSA 91.56, QED 0.68
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C1=Cc2ccccc2OC1
InChIKey: ABMBIRFJXNUPNL-ZSOIEALJSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.32, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): CCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O
InChIKey: BRZLFVDGUXDYQE-DHDCSXOGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1676.8 nM (pChEMBL 5.78000020980835)
Descriptors: MW 320.35, ALogP 2.62, HBA 4, HBD 0, PSA 70.4, QED 0.62
Compound (SMILES): O=C(Cc1cnc(-c2c(Cl)cccc2Cl)s1)N1CCOCC1
InChIKey: YCZJJEDSHSIDRL-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 357.26, ALogP 3.52, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): COc1ccccc1CNc1ccc2nncn2n1
InChIKey: OMGUJHPLFHMXTK-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 255.28, ALogP 1.74, HBA 6, HBD 1, PSA 64.34, QED 0.77
Compound (SMILES): Cc1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)o1
InChIKey: KGAPPYHVPYZNNS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 42443.11 nM (pChEMBL 4.369999885559082)
Descriptors: MW 323.76, ALogP 2.5, HBA 6, HBD 1, PSA 85.09, QED 0.69
Compound (SMILES): Nc1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)s1
InChIKey: XQNZVGLIMIUPRM-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 340.82, ALogP 2.24, HBA 7, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)c1
InChIKey: TXRDWVKLWWEOHT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 0, PSA 72.22, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)cc1
InChIKey: QSZJDVYYFCUVMJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 0, PSA 72.22, QED 0.81
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CFDLCMKEFTUIAP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 1.68, HBA 5, HBD 0, PSA 62.99, QED 0.85
Compound (SMILES): Cc1cc2c(N)nc(=O)n(CC(=O)Nc3ccccc3)c2s1
InChIKey: UVRSAZTYDIJKLO-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 314.37, ALogP 1.99, HBA 6, HBD 2, PSA 90.01, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1csc(NC2CC2)n1
InChIKey: CWCRDTQJJICOOX-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 225.32, ALogP 1.86, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: SCDZNNWWPDGILK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.81, ALogP 2.33, HBA 5, HBD 0, PSA 62.99, QED 0.83
Compound (SMILES): CC(C)CCNc1nc(C(=O)NC2CC2)cs1
InChIKey: XXAZFPODNDBFTM-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 253.37, ALogP 2.49, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(Nc1nccs1)c1csc(NC2CCCC2)n1
InChIKey: ZKLOFICKCIZZIZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30281.73 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.41, ALogP 3.21, HBA 6, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1nc(N2CCOCC2)ccc1=O
InChIKey: LNMIRSOKAJFSEY-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 342.4, ALogP 0.74, HBA 6, HBD 0, PSA 67.67, QED 0.8
Compound (SMILES): CC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccc3c(c2)OCCO3)S1
InChIKey: UNFBVMDPACNTAI-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 345.42, ALogP 3.41, HBA 6, HBD 1, PSA 68.61, QED 0.91
Compound (SMILES): CC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccc3c(c2)n(C)c(=O)n3C)S1
InChIKey: CNKCMIIUODKIDQ-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 371.47, ALogP 2.83, HBA 7, HBD 1, PSA 77.08, QED 0.75
Compound (SMILES): COc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)cc1O
InChIKey: GUZYOBPBQAHIOB-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 359.45, ALogP 3.89, HBA 6, HBD 2, PSA 79.61, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CC3)o2)o1
InChIKey: MUDQBQWMHHISPS-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 = 12170.93 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.35, ALogP 1.63, HBA 7, HBD 1, PSA 112.37, QED 0.89
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(C(C)C)n3)C2)n1
InChIKey: RWBBQAWHCQRRMJ-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 343.44, ALogP 2.19, HBA 6, HBD 2, PSA 99.69, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1nnn[nH]1)cn2C(C)C
InChIKey: QQIVNZPQYHGNJS-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 300.32, ALogP 2, HBA 6, HBD 2, PSA 97.72, QED 0.77
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3ncc[nH]3)CC2)n1
InChIKey: SORQUVGPFUTOEB-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 300.37, ALogP 1.67, HBA 5, HBD 2, PSA 86.8, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)s3)n[nH]2)CC1
InChIKey: VDVAKLAKIUIQSC-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 419.33, ALogP 1.62, HBA 5, HBD 1, PSA 86.37, QED 0.82
Compound (SMILES): O=C(CCNc1ncccn1)Nc1ccc(Cn2cncn2)cc1
InChIKey: IFQLYKAZQBLGBP-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 323.36, ALogP 1.56, HBA 7, HBD 2, PSA 97.62, QED 0.68
Compound (SMILES): CC(C)c1nc2cc(NC(=O)c3n[nH]c4c3CCC4)ccc2n1C
InChIKey: QNHHGIRTFWERFT-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 323.4, ALogP 3.16, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC(C)C)C1
InChIKey: JFBLXKBDASLQMH-HZPDHXFCSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 88039.69 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.44, ALogP 3, HBA 4, HBD 2, PSA 71.84, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C[C@@H]3C[C@H](N(C)C)C3(C)C)no2)cc1
InChIKey: RUXQACUIJUNYNJ-KDOFPFPSSA-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 314.43, ALogP 3.87, HBA 4, HBD 0, PSA 38.5, QED 0.84
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1
InChIKey: DNMILVULBYAZQX-XYOKQWHBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.28, ALogP 2.42, HBA 3, HBD 2, PSA 69.33, QED 0.83
Compound (SMILES): CCC(CC)C(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIKey: RKSHTXYGCQGHHS-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 = 19702.83 nM (pChEMBL 4.710000038146973)
Descriptors: MW 336.41, ALogP 2.27, HBA 6, HBD 0, PSA 78.14, QED 0.84
Compound (SMILES): CCC1CN(CC(=O)NCCN2CCCCCC2)c2ccccc2S1
InChIKey: LPGXCADCTCLHPX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39693.48 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.56, ALogP 3.37, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C(NC[C@H]1CCCC[C@H]1O)c1ccc2nc(-c3ccco3)[nH]c2c1
InChIKey: BETBSEFZHYBIML-CZUORRHYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25505.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 339.4, ALogP 3.1, HBA 4, HBD 3, PSA 91.15, QED 0.68
Compound (SMILES): O=C(O)c1cn(-c2ccccn2)c(=O)c2ccccc12
InChIKey: RTCWFJGFEMREAC-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 = 20498.66 nM (pChEMBL 4.690000057220459)
Descriptors: MW 266.26, ALogP 2.08, HBA 4, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C1=Cc2ccccc2OC1
InChIKey: ABMBIRFJXNUPNL-ZSOIEALJSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1352.4 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.32, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): CCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O
InChIKey: BRZLFVDGUXDYQE-DHDCSXOGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1766.89 nM (pChEMBL 5.75)
Descriptors: MW 320.35, ALogP 2.62, HBA 4, HBD 0, PSA 70.4, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)o1
InChIKey: KGAPPYHVPYZNNS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 52769.73 nM (pChEMBL 4.28000020980835)
Descriptors: MW 323.76, ALogP 2.5, HBA 6, HBD 1, PSA 85.09, QED 0.69
Compound (SMILES): Nc1nnc(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)s1
InChIKey: XQNZVGLIMIUPRM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 77863.5 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.82, ALogP 2.24, HBA 7, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): O=C(Nc1nccs1)c1csc(NC2CCCC2)n1
InChIKey: ZKLOFICKCIZZIZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43894.44 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.41, ALogP 3.21, HBA 6, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CC3)o2)o1
InChIKey: MUDQBQWMHHISPS-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 = 13639.72 nM (pChEMBL 4.869999885559082)
Descriptors: MW 322.35, ALogP 1.63, HBA 7, HBD 1, PSA 112.37, QED 0.89
Compound (SMILES): CC(C)CCc1n[nH]c(C(=O)O)c1Cl
InChIKey: CTRWWACYUHKWBN-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 216.67, ALogP 2.35, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C1=Cc2ccccc2OC1
InChIKey: ABMBIRFJXNUPNL-ZSOIEALJSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1760.9 nM (pChEMBL 5.75)
Descriptors: MW 306.32, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): CCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O
InChIKey: BRZLFVDGUXDYQE-DHDCSXOGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1362.97 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.35, ALogP 2.62, HBA 4, HBD 0, PSA 70.4, QED 0.62
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C1=Cc2ccccc2OC1
InChIKey: ABMBIRFJXNUPNL-ZSOIEALJSA-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 306.32, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): CCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O
InChIKey: BRZLFVDGUXDYQE-DHDCSXOGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1792.33 nM (pChEMBL 5.75)
Descriptors: MW 320.35, ALogP 2.62, HBA 4, HBD 0, PSA 70.4, QED 0.62
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C1=Cc2ccccc2OC1
InChIKey: ABMBIRFJXNUPNL-ZSOIEALJSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1153.98 nM (pChEMBL 5.940000057220459)
Descriptors: MW 306.32, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nc(C)cs2)=C(C#N)C1c1cccs1
InChIKey: DBCSYFDELLOSOP-KNTRCKAVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.61, ALogP 4.98, HBA 9, HBD 2, PSA 107.6, QED 0.56
Compound (SMILES): CCCCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2ccccc2c1=O
InChIKey: BRJACYJNKWQTLV-JCZQYWQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.45, ALogP 3.66, HBA 7, HBD 2, PSA 102.76, QED 0.26
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc(N)cc1
InChIKey: HSYPSUYBPAOGKB-UDWIEESQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.34, ALogP 3.65, HBA 4, HBD 2, PSA 63.3, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1
InChIKey: IFNIPHXNGDAQIK-RGVLZGJSSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 18881 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.25, ALogP 3.05, HBA 4, HBD 2, PSA 82, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: HQQAGEXTLIVRIV-CYSJBEJYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.46, ALogP 4.74, HBA 5, HBD 1, PSA 80.9, QED 0.15
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
InChIKey: ZJZDWBMDIPWEIB-GIJQJNRQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.23, ALogP 2.65, HBA 5, HBD 3, PSA 95.3, QED 0.47
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
InChIKey: FCIINDKJSDJDMO-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.34, ALogP 4.14, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1
InChIKey: CYYZSGYEAZJPDJ-NTUHNPAUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.7, ALogP 1.04, HBA 8, HBD 1, PSA 128.2, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: IFBWUVGRCCHEGR-YBFXNURJSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1C
InChIKey: RPKOCDHAVBDRHZ-DICXZTSXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.51, ALogP 4.84, HBA 4, HBD 1, PSA 55.62, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)O/N=C2/CCCc3ccc(OC)cc32)cc1
InChIKey: NYALZPMIXYUPGG-UZYVYHOESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.38, ALogP 3.99, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/C=C/c1ccco1
InChIKey: VXVVMRDWWQCBQD-KGUOSTGJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.38, ALogP 3.29, HBA 7, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIKey: UQLSPHPMYIIASW-PXLXIMEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2Cl)nc(NCc2ccccc2)n1
InChIKey: JCIFSCHJLFKSNT-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1
InChIKey: GJHJPGBFQCLNNC-RGVLZGJSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.37, ALogP 3.03, HBA 6, HBD 1, PSA 74.66, QED 0.73
Compound (SMILES): CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: GWTHRDOBDZCSLM-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.42, ALogP 2.13, HBA 4, HBD 2, PSA 76.71, QED 0.35
Compound (SMILES): O=C(N/N=C/C=C(\O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: LVMLBGLJSXLPTC-JBOZTJCHSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 311.3, ALogP 2.91, HBA 5, HBD 2, PSA 104.83, QED 0.38
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)Nc1ccc(F)cc1
InChIKey: CGQUKKDMZFUTKI-VVEOGCPPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 482.44, ALogP 5.2, HBA 4, HBD 2, PSA 75.49, QED 0.23
Compound (SMILES): O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: GUVPXPPVHULKJG-LUWGDHOESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-PUZWSPMBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: GWCHQODGUMSQSG-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.73, ALogP 3.78, HBA 5, HBD 2, PSA 104.83, QED 0.49
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: GMGMYJIETWLNHE-MLVDXBBYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): O=C(N/N=C\C=C\c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: HLAUOCIWPZYJNQ-LCUBDLGASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.21, ALogP 3.61, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1
InChIKey: MSXJLGPMFXKMAX-LICLKQGHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.44, ALogP 1.93, HBA 5, HBD 2, PSA 93.78, QED 0.37
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccccc1
InChIKey: UZZQSMWNJQJJKG-SKZWUVKFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1SCCCS1
InChIKey: BFPOBDYFUOHZEZ-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.39, ALogP 2.04, HBA 5, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(O)c1
InChIKey: SIZRILDZWSFJEO-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.38, ALogP 2.49, HBA 7, HBD 3, PSA 93.87, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: MMXGXIVVWSANMS-GZTJUZNOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 < 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 280.33, ALogP 3.34, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1
InChIKey: WUJMXPZHXQXTCO-CDNKMLFNSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 62050 nM (pChEMBL 4.210000038146973)
Descriptors: MW 344.37, ALogP 4.94, HBA 4, HBD 2, PSA 86.41, QED 0.3
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1
InChIKey: PPHKBOTUZDXUDK-XSFVSMFZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.41, ALogP 2.99, HBA 5, HBD 2, PSA 59.3, QED 0.85
Compound (SMILES): COc1cc(/N=C/c2c(O)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: LTTOREADUZVGKO-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.35, ALogP 3.65, HBA 5, HBD 2, PSA 76.07, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: YWIGBFIQRUMQMD-CAOOACKPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.43, ALogP 3.15, HBA 8, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIKey: BTUHLHJLZWNEGL-QGMBQPNBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.39, ALogP 2.56, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: AJZBXIIATNETGK-SRZZPIQSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.3, ALogP 4.53, HBA 7, HBD 1, PSA 69.1, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccccc1O
InChIKey: WXGUAYSHGZVODU-VXLYETTFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1
InChIKey: LAUNNSAPDPORKR-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.85, ALogP 3.97, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC
InChIKey: LZUZUJJQXOOJDA-OGLMXYFKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.51, ALogP 5.55, HBA 7, HBD 1, PSA 73.56, QED 0.26
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: SYZLBZVIQPEBQM-DORVATPYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.41, ALogP 3.67, HBA 6, HBD 0, PSA 42.79, QED 0.68
Compound (SMILES): NC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: KDXRDMWASOCQMV-KPKJPENVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.31, ALogP 0.59, HBA 5, HBD 2, PSA 79.95, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1
InChIKey: RWXYPHWLEQOLNY-QGOAFFKASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.71, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccccn1
InChIKey: CUYQLXSARFEJEG-MDWZMJQESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: ZULJNEKSGOMBTE-QRVIBDJDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.39, ALogP 3.39, HBA 5, HBD 2, PSA 96.59, QED 0.54
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2cccs2)c1
InChIKey: MXEAFSNQGLXPDI-OQLLNIDSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2/c(=N\S(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: HDVDTFPTZKXMKF-FCDQGJHFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.87, ALogP 3.26, HBA 4, HBD 1, PSA 84.29, QED 0.56
Compound (SMILES): CC(/C=C(\O)c1ccc(C)cc1)=N\c1cccc(O)c1
InChIKey: QIXXWXXEVYOBCK-VXNKFRTNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 4.39, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21
InChIKey: AJJVYQIKDIKLAT-SSZFMOIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.32, ALogP 1.77, HBA 5, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1
InChIKey: IRLDJTFWPVQBEK-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.44, ALogP 2.17, HBA 9, HBD 1, PSA 145.79, QED 0.25
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccncc1
InChIKey: SAFZTNVQHGKICA-MEFGMAGPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.48, ALogP 2, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: LHUOTRZKRVEMST-FBMGVBCBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 3.07, HBA 4, HBD 1, PSA 84.6, QED 0.7
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1O
InChIKey: QIOKTIVVPAGUHP-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 0.54, HBA 7, HBD 3, PSA 87.58, QED 0.37
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1nccs1
InChIKey: NAGQYDSHPWHPLC-JGPYXXRJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.47, ALogP 3.4, HBA 7, HBD 1, PSA 92.09, QED 0.56