lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NCc2ccccc2F)c(C#N)c1C
InChIKey: APQLVMLCZZSDKM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16870.7 nM (pChEMBL 4.769999980926514)
Descriptors: MW 256.28, ALogP 2.72, HBA 4, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): COC(=O)CNC(=O)c1sc(-c2ccc(Cl)s2)nc1C
InChIKey: VHOHEHLBILLSJE-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 = 22313.09 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.82, ALogP 2.74, HBA 6, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NC(C)(C)C(N)=O
InChIKey: BJEXUNGNKAVQSR-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 343.86, ALogP 2.83, HBA 5, HBD 2, PSA 85.08, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCCC(N)=O
InChIKey: CODAPRSDSTYDLA-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 343.86, ALogP 2.83, HBA 5, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): O=C(NCCc1ccco1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIKey: MNDDNAUACUSSMF-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 315.25, ALogP 2.35, HBA 3, HBD 3, PSA 87.13, QED 0.81
Compound (SMILES): CCc1nnc(CN2CCOC(Cn3cc(C)cn3)C2)o1
InChIKey: MVKYRKYDVNBPDL-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 291.36, ALogP 1.04, HBA 7, HBD 0, PSA 69.21, QED 0.82
Compound (SMILES): O=C(c1ccc2c(c1)CCCC2)N1CCCC(n2cncn2)C1
InChIKey: SWOHIKCMPHIPKE-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 310.4, ALogP 2.63, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): O=C(NCCNc1ncccn1)C1CCCC1
InChIKey: MEYYBLMNMDNCGH-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 234.3, ALogP 1.19, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CC(C)c1noc(CN2CCN(C(=O)c3cccnc3O)CC2)n1
InChIKey: LJXZQHAZMSYFKA-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 331.38, ALogP 1.25, HBA 7, HBD 1, PSA 95.59, QED 0.9
Compound (SMILES): c1ccc2oc(CCCN3CCCCC3Cn3cncn3)nc2c1
InChIKey: MAWGNLJYBFVIMK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.42, ALogP 2.91, HBA 6, HBD 0, PSA 59.98, QED 0.7
Compound (SMILES): O=C(CN1CC(n2cccn2)C1)NCCC1=CCCCC1
InChIKey: WFKBIWQQQMIRSH-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 288.4, ALogP 1.75, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): NC(=O)C1CN(C(=O)Nc2ccccc2Oc2ccccc2Cl)CCO1
InChIKey: LMDXJBXRJQXWBN-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 375.81, ALogP 2.85, HBA 4, HBD 2, PSA 93.89, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(c3nccs3)C(C)C2)no1
InChIKey: DQNMNXCNECEIOW-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 321.41, ALogP 1.59, HBA 7, HBD 1, PSA 74.5, QED 0.92
Compound (SMILES): Cc1n[nH]c(C)c1NC(=O)CN1CCN(c2nccs2)C(C)C1
InChIKey: QDKIVNWKANUSMC-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 334.45, ALogP 1.63, HBA 6, HBD 2, PSA 77.15, QED 0.89
Compound (SMILES): CC(C)c1ncc2c(n1)CN(Cc1nc(-c3ccccn3)no1)CC2
InChIKey: CBCCCNWQCXCFEJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.4, ALogP 2.6, HBA 7, HBD 0, PSA 80.83, QED 0.72
Compound (SMILES): CC(C)c1noc(CN2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n1
InChIKey: NBCVUCVORRFFLQ-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 366.82, ALogP 2.94, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2nccs2)C(C)C1
InChIKey: SXPRWHKENFHTPY-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 348.48, ALogP 1.64, HBA 7, HBD 1, PSA 66.29, QED 0.91
Compound (SMILES): Cc1nn(C)c(Cl)c1C1CCCN1Cc1nc(-c2ccco2)no1
InChIKey: OHAVIFUILGTTOM-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 347.81, ALogP 3.36, HBA 7, HBD 0, PSA 73.12, QED 0.72
Compound (SMILES): CCc1ncc2c(n1)CN(Cc1nc(-c3cccs3)no1)CC2
InChIKey: SVLKJDLVLRPPOV-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 327.41, ALogP 2.71, HBA 7, HBD 0, PSA 67.94, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)cc1C(=O)N1CCCC1c1cnn(C)c1
InChIKey: GOJNUCUBEVGXST-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.41, ALogP 2.89, HBA 5, HBD 0, PSA 55.95, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCNc1cnccn1
InChIKey: WJAJJWGEEPNQFD-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 306.75, ALogP 1.98, HBA 5, HBD 2, PSA 76.14, QED 0.8
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCN2CCCCCC2)c1Cl
InChIKey: CXQIKMMBFUCQDR-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 320.85, ALogP 1.23, HBA 5, HBD 1, PSA 67.23, QED 0.89
Compound (SMILES): COc1cccc2cc(CNCc3ccc(N4CCCC4)nc3)oc12
InChIKey: GNCVBPDMLVFLAN-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 337.42, ALogP 3.73, HBA 5, HBD 1, PSA 50.53, QED 0.74
Compound (SMILES): Cc1nnc(CN(Cc2ccc3c(c2)OCO3)C2CCCCC2)o1
InChIKey: UMNDPZVXBKATPG-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 329.4, ALogP 3.44, HBA 6, HBD 0, PSA 60.62, QED 0.84
Compound (SMILES): CCNC(=O)NC(=O)CNC(C)(C)c1ccc2c(c1)OCCO2
InChIKey: AWKOMAIHKKWHTI-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 321.38, ALogP 1.13, HBA 5, HBD 3, PSA 88.69, QED 0.76
Compound (SMILES): CCc1noc(C(C)N2CCN(CCN3CCCC3=O)CC2)n1
InChIKey: YRRCCLCHALRRMZ-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 321.43, ALogP 0.93, HBA 6, HBD 0, PSA 65.71, QED 0.78
Compound (SMILES): CN(Cc1nnc(C2CC2)n1C)C1CCN(Cc2ccncc2)C1
InChIKey: UVPUNUHHUOULJI-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 326.45, ALogP 1.79, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cnn(CC2CCCN2Cc2nnc(C)o2)c1
InChIKey: GZXXGXRPZUFWLO-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 261.33, ALogP 1.55, HBA 6, HBD 0, PSA 59.98, QED 0.84
Compound (SMILES): COc1cccc(N2CCC(CNCc3cccc(C#N)c3)C2)c1
InChIKey: XDHKLWKJACAHPO-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 321.42, ALogP 3.18, HBA 4, HBD 1, PSA 48.29, QED 0.89
Compound (SMILES): COc1ccccc1N1CCC(CNS(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: RVTPATQKTHONHT-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 371.46, ALogP 2.37, HBA 5, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): COc1ccccc1N1CCC(CNCc2ccc(C#N)cc2)C1
InChIKey: PAKIMCLHVLPWFY-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 321.42, ALogP 3.18, HBA 4, HBD 1, PSA 48.29, QED 0.89
Compound (SMILES): Cc1cnn(CC2CCCN2Cc2nnc(-c3ccccc3)o2)c1
InChIKey: QBXVZJNEEFLYHH-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 2.91, HBA 6, HBD 0, PSA 59.98, QED 0.72
Compound (SMILES): CC(C(=O)Nc1ccc(N2CCCCC2)nc1)n1cncn1
InChIKey: JSZCEHOSIUZROU-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 1.86, HBA 6, HBD 1, PSA 75.94, QED 0.93
Compound (SMILES): Cc1nn(C)c(Cl)c1C1CCCN1C(=O)c1ccncc1
InChIKey: HFCBYJXLSDXNTH-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 304.78, ALogP 2.75, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CC(NCc1ccccc1Cl)c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: CJBDUMXBWVDBJL-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 301.78, ALogP 3.36, HBA 2, HBD 3, PSA 60.68, QED 0.69
Compound (SMILES): Cc1nn(CCO)c(C)c1CNCc1cccnc1N(C)C
InChIKey: YWDRCUGNWMDQLH-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 303.41, ALogP 1.24, HBA 6, HBD 2, PSA 66.21, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CNCc2ccnc(N3CCCCC3)c2)c1
InChIKey: MJCJRWIESHKWDX-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 341.46, ALogP 3.38, HBA 5, HBD 1, PSA 46.62, QED 0.84
Compound (SMILES): COc1cc(CNCc2ccnc(N3CCCCC3)c2)cc(OC)c1
InChIKey: QTHCZTFYYRUQLF-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 341.46, ALogP 3.38, HBA 5, HBD 1, PSA 46.62, QED 0.84
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 994.56 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)ccc1=O
InChIKey: RWXJFSJBALSOAD-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 325.41, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)C2CC(c3ccccc3)C2)ccc1=O
InChIKey: GOMJXPDEQVXJIF-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 = 8221.85 nM (pChEMBL 5.079999923706055)
Descriptors: MW 282.34, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)N2CCC(OCc3ccccc3)CC2)ccc1=O
InChIKey: BYXLCARLOGYKPB-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 = 16965.98 nM (pChEMBL 4.769999980926514)
Descriptors: MW 341.41, ALogP 2.6, HBA 4, HBD 1, PSA 63.57, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC2c2ccccc2)ccc1=O
InChIKey: GEYZSIFGYUZJJM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7084.16 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.33, ALogP 2.36, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2
InChIKey: RAKWPYDVJOTNKO-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 324.34, ALogP 0.78, HBA 8, HBD 0, PSA 89.94, QED 0.7
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(Nc2cccnn2)CC1
InChIKey: JQRQJCVBHJSAFS-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 301.35, ALogP 1.8, HBA 6, HBD 1, PSA 84.15, QED 0.93
Compound (SMILES): Cc1oc(C)c(C(=O)NCc2cccnc2)c1C
InChIKey: YWBGYOVPCIBFGM-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 244.29, ALogP 2.53, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCNc1cc2c(nn1)CCN(C(=O)c1ccnc(C)n1)C2
InChIKey: QNSAYNFHDNXOMX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 58634.31 nM (pChEMBL 4.230000019073486)
Descriptors: MW 298.35, ALogP 1.21, HBA 6, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): Cc1nnc(NCc2ccccc2F)c(C#N)c1C
InChIKey: APQLVMLCZZSDKM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23050.33 nM (pChEMBL 4.639999866485596)
Descriptors: MW 256.28, ALogP 2.72, HBA 4, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): COC(=O)CNC(=O)c1sc(-c2ccc(Cl)s2)nc1C
InChIKey: VHOHEHLBILLSJE-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 330.82, ALogP 2.74, HBA 6, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NC(C)(C)C(N)=O
InChIKey: BJEXUNGNKAVQSR-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 = 21066.68 nM (pChEMBL 4.679999828338623)
Descriptors: MW 343.86, ALogP 2.83, HBA 5, HBD 2, PSA 85.08, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCCC(N)=O
InChIKey: CODAPRSDSTYDLA-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 = 15133 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.86, ALogP 2.83, HBA 5, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-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 = 23891.12 nM (pChEMBL 4.619999885559082)
Descriptors: MW 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)ccc1=O
InChIKey: RWXJFSJBALSOAD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6792.45 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.41, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)C2CC(c3ccccc3)C2)ccc1=O
InChIKey: GOMJXPDEQVXJIF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8882.08 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.34, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)N2CCC(OCc3ccccc3)CC2)ccc1=O
InChIKey: BYXLCARLOGYKPB-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 341.41, ALogP 2.6, HBA 4, HBD 1, PSA 63.57, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC2c2ccccc2)ccc1=O
InChIKey: GEYZSIFGYUZJJM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6571.03 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.33, ALogP 2.36, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): CCNc1cc2c(nn1)CCN(C(=O)c1ccnc(C)n1)C2
InChIKey: QNSAYNFHDNXOMX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51745.41 nM (pChEMBL 4.289999961853027)
Descriptors: MW 298.35, ALogP 1.21, HBA 6, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): COc1ccccc1N1CCC(CNS(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: RVTPATQKTHONHT-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 = 49650.85 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.46, ALogP 2.37, HBA 5, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1603.21 nM (pChEMBL 5.789999961853027)
Descriptors: MW 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)ccc1=O
InChIKey: RWXJFSJBALSOAD-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 = 3136.14 nM (pChEMBL 5.5)
Descriptors: MW 325.41, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)C2CC(c3ccccc3)C2)ccc1=O
InChIKey: GOMJXPDEQVXJIF-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 282.34, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)N2CCC(OCc3ccccc3)CC2)ccc1=O
InChIKey: BYXLCARLOGYKPB-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 = 14782.03 nM (pChEMBL 4.829999923706055)
Descriptors: MW 341.41, ALogP 2.6, HBA 4, HBD 1, PSA 63.57, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC2c2ccccc2)ccc1=O
InChIKey: GEYZSIFGYUZJJM-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 = 27538.16 nM (pChEMBL 4.559999942779541)
Descriptors: MW 283.33, ALogP 2.36, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): COc1ccccc1N1CCC(CNS(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: RVTPATQKTHONHT-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 371.46, ALogP 2.37, HBA 5, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2458.3 nM (pChEMBL 5.610000133514404)
Descriptors: MW 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)N2CCC(OCc3ccccc3)CC2)ccc1=O
InChIKey: BYXLCARLOGYKPB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11644.72 nM (pChEMBL 4.929999828338623)
Descriptors: MW 341.41, ALogP 2.6, HBA 4, HBD 1, PSA 63.57, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC2c2ccccc2)ccc1=O
InChIKey: GEYZSIFGYUZJJM-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 283.33, ALogP 2.36, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3106.39 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)ccc1=O
InChIKey: RWXJFSJBALSOAD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5482.28 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.41, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)C2CC(c3ccccc3)C2)ccc1=O
InChIKey: GOMJXPDEQVXJIF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10549.53 nM (pChEMBL 4.980000019073486)
Descriptors: MW 282.34, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)N2CCC2c2ccccc2)ccc1=O
InChIKey: GEYZSIFGYUZJJM-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 = 31180.17 nM (pChEMBL 4.510000228881836)
Descriptors: MW 283.33, ALogP 2.36, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-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 = 23314.12 nM (pChEMBL 4.630000114440918)
Descriptors: MW 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)ccc1=O
InChIKey: RWXJFSJBALSOAD-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 = 2524.55 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.41, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): Cn1cc(NC(=O)N2CCC(OCc3ccccc3)CC2)ccc1=O
InChIKey: BYXLCARLOGYKPB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6661.1 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.41, ALogP 2.6, HBA 4, HBD 1, PSA 63.57, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)N2CCC2c2ccccc2)ccc1=O
InChIKey: GEYZSIFGYUZJJM-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 283.33, ALogP 2.36, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
InChIKey: HVONSTAUCAUOKZ-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 279.34, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-DEALAHyp-YIPD from VHL/elongins-B/elonginC (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): Oc1noc2cc(CCc3nn[nH]n3)ccc12
InChIKey: UYGMCOJDLBGYEQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of beta-catenin/T cell factor (unknown origin)
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 231.22, ALogP 0.83, HBA 6, HBD 2, PSA 100.72, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1OC
InChIKey: FOBYNWXOELESCJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 264.31, ALogP 2.39, HBA 6, HBD 0, PSA 61.31, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1N
InChIKey: NKKCZHRZSZAGPT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.29, ALogP 1.96, HBA 6, HBD 1, PSA 78.1, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1NC
InChIKey: NJSOSCMVUBKBNW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 263.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1NCc1ccccc1
InChIKey: XRSWSSNZQYDRPA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.42, ALogP 3.99, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1N(C)C
InChIKey: SAUBSLDUTDQGFT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.35, ALogP 2.45, HBA 6, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc(-c2ccncc2)s1
InChIKey: XPKPRVJSFMIAOM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 234.28, ALogP 2.38, HBA 5, HBD 0, PSA 52.08, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1C
InChIKey: JPZUWDDVYNEJHB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 2.69, HBA 5, HBD 0, PSA 52.08, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1O
InChIKey: FNCMAGGUPYWCJI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 326.38, ALogP 3.75, HBA 6, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1Cl
InChIKey: LDBPIDFLBJDYHI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.82, ALogP 4.7, HBA 5, HBD 0, PSA 52.08, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(F)cc1Cl
InChIKey: DCMSOGLVNBWRDC-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.81, ALogP 4.84, HBA 5, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1cccc(Cl)c1Cl
InChIKey: DLGUSEYAXCNOQL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.27, ALogP 5.36, HBA 5, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: BFXKKVCGVIOJBH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.27, ALogP 5.36, HBA 5, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(OC)cc1Cl
InChIKey: DRVZBNFJABEKEJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.85, ALogP 4.71, HBA 6, HBD 0, PSA 61.31, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1cccnc1
InChIKey: ADIBKRVNRKUWEB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.37, ALogP 3.44, HBA 6, HBD 0, PSA 64.97, QED 0.69
Compound (SMILES): Cl.O=C(O)c1sc(-c2ccncc2)nc1O
InChIKey: JRBNUAJQXROGSG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 222.22, ALogP 1.61, HBA 5, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): O=C(O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: XIUFXYLUJWNFRF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 282.32, ALogP 3.57, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: IPQVHKNNVQDDIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 1.07, HBA 9, HBD 0, PSA 106.34, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: PKFKDKFVTUQROS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.5, ALogP 0.73, HBA 9, HBD 1, PSA 115.13, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: XWGMUVNKTWJMLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.48, ALogP 1.15, HBA 9, HBD 0, PSA 112.33, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: ALRLDERWXNXYAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.51, ALogP 2.31, HBA 8, HBD 0, PSA 103.1, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GGYXTPXLKRXQEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 1.92, HBA 8, HBD 0, PSA 103.1, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QZCILLNIARLUIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.52, ALogP 1.12, HBA 9, HBD 1, PSA 115.13, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: JJYNPGHQGVEEBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.46, ALogP 0.37, HBA 9, HBD 2, PSA 137.91, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QUEUNRRRUROGBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 0.74, HBA 10, HBD 1, PSA 124.36, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AGPXNGZWLCRYJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.44, ALogP 0.4, HBA 9, HBD 2, PSA 132.12, QED 0.59
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: LUCNVBJSQKSYBC-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 221.24, ALogP 1.01, HBA 5, HBD 2, PSA 89.1, QED 0.79
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: JXEMNKCPYYRJQQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 281.34, ALogP 2.97, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): CNC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: TTWIDUARSJVYDB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.27, ALogP 1.27, HBA 5, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)c1sc(-c2ccncc2)nc1O
InChIKey: PNSDVBGPTAZELB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.37, ALogP 2.84, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CN(C)C(=O)c1sc(-c2ccncc2)nc1O
InChIKey: WJSDSPQAGZRUGS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 249.29, ALogP 1.61, HBA 5, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): NNC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: DBTRYQARLPFEPV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.36, ALogP 2.48, HBA 5, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): O=C(NO)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: LSEHMONDAQVNGX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 297.34, ALogP 2.99, HBA 5, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): N#Cc1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: FAOMVWUEFLWNPR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 263.32, ALogP 3.74, HBA 4, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)sc2-c2nn[nH]n2)cc1
InChIKey: KVFBXYUQVDJRON-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.35, ALogP 3.05, HBA 6, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)sc2-c2nnco2)cc1
InChIKey: DPDDSLRIUUHLBL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.35, ALogP 3.92, HBA 6, HBD 0, PSA 64.7, QED 0.57