lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1ccccc1Cl
InChIKey: HUIZNJVXOSCZJU-UXLOVFDUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-YJIPECKFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in human U2OS cells assessed as inhibition of pramipexole-stimulated beta-arrestin recruitment
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)OC[C@@H]21
InChIKey: SRGGKSCKXPVHRW-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP level
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.55, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): COc1cccc(NC[C@H](F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIKey: GAQWKARFCURWKO-HNNXBMFYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.2, ALogP 6.17, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIKey: LBXNABMPJYFQLL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O
InChIKey: RXYYPYDPEDTDSR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 23840 nM (pChEMBL 4.619999885559082)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as global reduction in H3K27me3 level after 10 days by ELISA-based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPAR-gamma
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 714.93, ALogP 8.73, HBA 7, HBD 1, PSA 95.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: SBFGJTSNMVBWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.54, ALogP 3.25, HBA 8, HBD 2, PSA 108.28, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIKey: LBXNABMPJYFQLL-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O
InChIKey: RXYYPYDPEDTDSR-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor-beta
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 714.93, ALogP 8.73, HBA 7, HBD 1, PSA 95.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 in erythropoietin-stimulated human TF1 cells assessed as assessed as phospho-Stat5 after 1 hr incubation
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: SBFGJTSNMVBWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 459.54, ALogP 3.25, HBA 8, HBD 2, PSA 108.28, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIKey: LBXNABMPJYFQLL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O
InChIKey: RXYYPYDPEDTDSR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 48150 nM (pChEMBL 4.320000171661377)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as reduction of H3K27me3 and H3K27me2 level after 96 hrs by ELISA method
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Mus musculus
UniProt: P05532
Assay: Inhibition of cKit in stem cell factor-stimulated bone marrow derived mouse mast cells assessed as phosphorylation after 1 hr incubation
Measurement: EC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of fluorescein-labeled Bid BH3 peptide (79 to 99 residues) binding to His-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 in human MV411 cells assessed as assessed as proliferation after 72 hrs incubation by spectrophotometry
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 2854.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret in human SK-M-MC cells assessed as assessed as phosphorylation after 1 hr incubation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in VEGF-stimulated HUVEC assessed as phosphorylation after 1 hr incubation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in alphaIgM-stimulated human B cells assessed as CD86 expression after 1 hr incubation by flow cytometry
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in alphaIgM-stimulated human B cells assessed as cell proliferation after 1 hr incubation by flow cytometry
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in immune complex-stimulated human monocyte assessed as TNFalpha production after 1 hr incubation
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: In vitro inhibition of Syk phosphorylation in rat whole blood
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin)
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): CC(O)CN1CCC(CNCc2cccc(C(N)=O)c2)CC1
InChIKey: VQAJFXFQSRZVCV-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 305.42, ALogP 0.97, HBA 4, HBD 3, PSA 78.59, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)NCCCn2nc3ccccn3c2=O)s1
InChIKey: DPRAYAYTDLPCGA-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 345.43, ALogP 1.76, HBA 6, HBD 2, PSA 80.43, QED 0.67
Compound (SMILES): COCCOc1ccccc1C(=O)N1CCCCC1c1nccs1
InChIKey: ROIDIWRIQAECMA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51095.23 nM (pChEMBL 4.289999961853027)
Descriptors: MW 346.45, ALogP 3.54, HBA 5, HBD 0, PSA 51.66, QED 0.75
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CCCN1CCCC1=O)CC2
InChIKey: LAWKCSYHUPISTR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48640.45 nM (pChEMBL 4.309999942779541)
Descriptors: MW 318.42, ALogP 1.02, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): CCCn1nc2c(cc1=O)CN(CCCS(N)(=O)=O)CC2
InChIKey: YUBLSADZZXSHOU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31577.45 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP -0.31, HBA 6, HBD 1, PSA 98.29, QED 0.78
Compound (SMILES): CC(C)c1nc2n(n1)CC(NCc1nnc(C(C)C)o1)CC2
InChIKey: FYZMOJFKFGCLAG-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 304.4, ALogP 2.01, HBA 7, HBD 1, PSA 81.66, QED 0.91
Compound (SMILES): CC(C)c1nc2n(n1)CC(NCc1nnnn1C1CC1)CC2
InChIKey: MPMSACIHWGFBGK-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 302.39, ALogP 0.83, HBA 8, HBD 1, PSA 86.34, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)co2)cc1
InChIKey: VZZHOHFVKLZAAT-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 336.4, ALogP 2.3, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): CC(NC(=O)Nc1cccnc1N1CCCC1)c1nncn1C
InChIKey: HYCGRGHVMDJPAJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 1.69, HBA 6, HBD 2, PSA 87.97, QED 0.9
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCNc3ncccn3)s2)c(C)c1
InChIKey: CPTHDTXYBOFTAB-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 = 11992.74 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.45, ALogP 3.06, HBA 6, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): CC(C)c1nc2n(n1)CC(NCc1nnc(-c3ccco3)o1)CC2
InChIKey: QSFKEHVFPADPHV-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 328.38, ALogP 2.15, HBA 8, HBD 1, PSA 94.8, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)no2)cc1
InChIKey: YWALHXVKYGENTF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 72664.01 nM (pChEMBL 4.139999866485596)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccs3)n1)CC2
InChIKey: PXNVRTNNGPLASB-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 328.4, ALogP 2.06, HBA 7, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): CC(NC(=O)CN(C)S(C)(=O)=O)c1nnc2n1CCCCC2
InChIKey: YTVSRHLXTCQRDS-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 329.43, ALogP 0.07, HBA 6, HBD 1, PSA 97.19, QED 0.82
Compound (SMILES): Cc1nc(C)c(C(=O)NCCNc2ncccc2C#N)s1
InChIKey: CYQYLUGSWMETFS-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 301.38, ALogP 1.87, HBA 6, HBD 2, PSA 90.7, QED 0.82
Compound (SMILES): Cn1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1=O
InChIKey: BJDRZKJHEMUZOH-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 325.41, ALogP 1.91, HBA 4, HBD 1, PSA 54.34, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NCCNc2ncccc2C#N)c(=O)[nH]1
InChIKey: QPFWDGSUPXUVFC-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 297.32, ALogP 0.79, HBA 5, HBD 3, PSA 110.67, QED 0.71
Compound (SMILES): CN(CC1CCCCC1)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1
InChIKey: UWNFQVZPVZERPY-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 = 40754.87 nM (pChEMBL 4.389999866485596)
Descriptors: MW 337.43, ALogP 2.98, HBA 5, HBD 1, PSA 87.94, QED 0.93
Compound (SMILES): CCc1n[nH]c(C2CN(C(=O)c3nc(C)n4ccccc34)CCO2)n1
InChIKey: INCIQHAPWOQJLQ-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 = 18208.33 nM (pChEMBL 4.739999771118164)
Descriptors: MW 340.39, ALogP 1.54, HBA 6, HBD 1, PSA 88.41, QED 0.78
Compound (SMILES): Cn1ccc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)cc1=O
InChIKey: DYFMEJCRWWRKMP-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 339.4, ALogP 2.05, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1nc(C)c(C(=O)OCCNc2ncccc2C#N)s1
InChIKey: GVGMANDNXQJMER-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 302.36, ALogP 2.3, HBA 7, HBD 1, PSA 87.9, QED 0.67
Compound (SMILES): Cc1nc(CN(C)C2CCN(Cc3ccc4ccccc4n3)C2)no1
InChIKey: ZKHLLZKAVRRBCR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 59936 nM (pChEMBL 4.21999979019165)
Descriptors: MW 337.43, ALogP 2.63, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): CC(C)c1nc(CN(C)C2CCN(CCNS(C)(=O)=O)C2)no1
InChIKey: QEDWIIHBGYYXMF-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 345.47, ALogP 0.25, HBA 7, HBD 1, PSA 91.57, QED 0.72
Compound (SMILES): Cc1cc(N2CCC(Cc3ccccc3)CC2)nc(-c2ccncc2)n1
InChIKey: JQUWRRVKMGJWOB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25031.91 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 4.31, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): CC(=O)N(Cc1noc(C)n1)C1CCN(Cc2ccon2)C1
InChIKey: FHQNLHPZKSGSHO-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 305.34, ALogP 0.99, HBA 7, HBD 0, PSA 88.5, QED 0.81
Compound (SMILES): O=C(NCc1csc(Br)c1)c1ccncc1
InChIKey: VGOVTSBLHXDGLZ-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 297.18, ALogP 2.84, HBA 3, HBD 1, PSA 41.99, QED 0.95
Compound (SMILES): CNS(=O)(=O)c1cccc(CNC(=O)c2c(C)oc(C)c2C)c1
InChIKey: GAUZATMDMYRUEX-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 336.41, ALogP 2.04, HBA 4, HBD 2, PSA 88.41, QED 0.87
Compound (SMILES): Cc1nc(CN2CCCC2c2ccsc2)nc2ccccc12
InChIKey: DKEWJVQWAIGQSI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 56031.46 nM (pChEMBL 4.25)
Descriptors: MW 309.44, ALogP 4.34, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): O=C(c1csc(Br)c1)N1CCCC(n2ccnc2)C1
InChIKey: YLVQPPLULDZSPC-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 340.25, ALogP 3.18, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)N(C)Cc2nnc3ccccn23)cc1
InChIKey: AYLBAENPTDDFDP-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 310.36, ALogP 1.94, HBA 5, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): Cc1nc(CN2CCCC(N(C)Cc3cscn3)C2)no1
InChIKey: VSWKLCAPVMMNPS-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 34828.31 nM (pChEMBL 4.460000038146973)
Descriptors: MW 307.42, ALogP 1.93, HBA 7, HBD 0, PSA 58.29, QED 0.84
Compound (SMILES): Cc1nc2ccccc2nc1CN(C)CC1CCCN1c1cccnn1
InChIKey: ZJPOGJHUKIGWGD-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 = 90488.9 nM (pChEMBL 4.039999961853027)
Descriptors: MW 348.45, ALogP 2.83, HBA 6, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): Cc1noc(C)c1CN(C)CC1CCCN1c1cccnn1
InChIKey: LZBXHEDKFULWAX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 2.18, HBA 6, HBD 0, PSA 58.29, QED 0.84
Compound (SMILES): CN(Cc1nc(N)c2ccccc2n1)CC1CCCN1c1cccnn1
InChIKey: IXBWUOWHBQTFIH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.1, HBA 7, HBD 1, PSA 84.06, QED 0.75
Compound (SMILES): CC(C)c1nc(CC(=O)Nc2nc(CN3CCCCCC3)cs2)cs1
InChIKey: NCHIFXPPSKAARI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39811.92 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.57, ALogP 4.28, HBA 6, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): CC1CN(CC2CCCCC2)CCN1c1ccc2nncn2n1
InChIKey: PUNUMGNQOJETJK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.44, ALogP 2.22, HBA 6, HBD 0, PSA 49.56, QED 0.87
Compound (SMILES): CCc1nnc2n1CCN(Cc1csc(-c3ccc(C)o3)n1)C2
InChIKey: LRXXMDSONRYLBS-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 2.88, HBA 7, HBD 0, PSA 59.98, QED 0.74
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccco3)o1)CC2
InChIKey: SOZAHUYRIFMWSN-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 313.32, ALogP 0.98, HBA 8, HBD 0, PSA 90.19, QED 0.71
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2
InChIKey: OSEBDEHQUIPSDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17541.94 nM (pChEMBL 4.760000228881836)
Descriptors: MW 287.32, ALogP 0.6, HBA 7, HBD 0, PSA 77.05, QED 0.82
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccc(F)cc3)o1)CC2
InChIKey: YLRMKHNZPNAFRB-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 341.35, ALogP 1.53, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(CNCCn3cccn3)cs2)c1
InChIKey: ICEXQKWUPVLZSV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13385.09 nM (pChEMBL 4.869999885559082)
Descriptors: MW 314.41, ALogP 2.81, HBA 6, HBD 1, PSA 51.97, QED 0.68
Compound (SMILES): CCc1cc2cc(OC)c(OC)cc2nc1SCCN1CCCCC1.Cl
InChIKey: UVHFGRCSUIJLHH-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 360.52, ALogP 4.39, HBA 5, HBD 0, PSA 34.59, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N[C@H](C)c2onc(-c3cccnc3)c2C(=O)O)c(C)o1.Cl
InChIKey: PDZXDPMUOHKYPC-HNCPQSOCSA-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 355.35, ALogP 3.14, HBA 6, HBD 2, PSA 118.46, QED 0.72
Compound (SMILES): Cl.NC(Cc1nc(-c2ccccc2)no1)c1ccccc1
InChIKey: NCADLRROAGRQAY-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 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 64.94, QED 0.79
Compound (SMILES): Cl.Nc1cccnc1N1CCCCCC1
InChIKey: FZJVINGTDQNXTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16401.42 nM (pChEMBL 4.789999961853027)
Descriptors: MW 191.28, ALogP 2.04, HBA 3, HBD 1, PSA 42.15, QED 0.74
Compound (SMILES): Cl.Cn1ccnc1Sc1ccc(N)cn1
InChIKey: KRINRFPQCNAJKQ-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 206.27, ALogP 1.55, HBA 5, HBD 1, PSA 56.73, QED 0.81