lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: CAIAMTHZGVFCNA-XKPGHWPRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human pooled liver microsomes using S-mephenytoin as substrate by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.05, ALogP 3.12, HBA 7, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: YRLYJWZLPGDXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse splenocytes derived naive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring IL-17 secretion in presence of anti-CD4/anti-IFNgamma/TGFbeta/IL-6 for 6 days by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.24, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C(N)=O)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UUJFOWYCMYYRSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human GST-tagged PTP1B catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: CAGOYZWVHFQPBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human GST-tagged PTP1B catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.74, ALogP 6.46, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: HJGBKSHYCKEJGU-LJAQVGFWSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H-D cyclohexylalanine-Pro-Arg-AM as substrate by Dixon method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 650.8, ALogP 3.1, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: VBGVWKFAVGGQCH-NDEPHWFRSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H-D cyclohexylalanine-Pro-Arg-AM as substrate by Dixon method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 659.64, ALogP 4.39, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGFVMUUUSDIEAE-YTTGMZPUSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H-D cyclohexylalanine-Pro-Arg-AM as substrate by Dixon method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 690.87, ALogP 4.17, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXMYQVUXZGHVKU-HKBQPEDESA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H-D cyclohexylalanine-Pro-Arg-AM as substrate by Dixon method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 699.7, ALogP 5.46, HBA 5, HBD 5, PSA 157.48, QED 0.14
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1
InChIKey: MUSGQAWBFRVLPG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 350.44, ALogP 4.83, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1ccco1
InChIKey: PUHVOLNAUUHQEW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.41, ALogP 5.32, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4[nH]c(=O)[nH]c4c3)cs2)cc1
InChIKey: JLXIQNXVICPWCG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 337.4, ALogP 4.05, HBA 4, HBD 2, PSA 70.77, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1
InChIKey: LPLOMJOCYXZEFN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.5, ALogP 3.81, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)cc1
InChIKey: SALSUOXOFMKBBM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.5, ALogP 3.81, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1
InChIKey: QCCDZNXSEKJZRH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.5, ALogP 4.11, HBA 4, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(-c3cc(C)n(CC4CCCO4)c3C)cs2)cc1
InChIKey: HVFAJKDLBAWLHG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 5.08, HBA 5, HBD 0, PSA 36.28, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4C)cs2)cc1
InChIKey: UXFRVZIEPXHVOI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 350.44, ALogP 4.39, HBA 4, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: JRAWQXYLJRIVTB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.44, ALogP 6.03, HBA 3, HBD 0, PSA 22.12, QED 0.46
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1)C(=O)OCC(=O)O
InChIKey: UVEOWNQFMJDFRB-RFYGNALQSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 778.93, ALogP 7.72, HBA 9, HBD 4, PSA 168.94, QED 0.04
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)n1
InChIKey: XCEMDNWFPKFAJE-JAXFUOGBSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 748.9, ALogP 6.81, HBA 9, HBD 3, PSA 148.71, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1
InChIKey: HUKAVDBFMUKEQS-SFMWDZFWSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 720.85, ALogP 6.33, HBA 8, HBD 4, PSA 159.71, QED 0.05
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1
InChIKey: ILBYKFBOWJHBIS-PATYFOFISA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 677.82, ALogP 7.3, HBA 8, HBD 2, PSA 119.61, QED 0.07
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: IXOSMKLEIWHMNK-USIQRQDVSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 649.77, ALogP 6.82, HBA 7, HBD 3, PSA 130.61, QED 0.07
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1
InChIKey: FETPCPNDIWEKAA-UNDQJCFVSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 691.85, ALogP 7.69, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: VOLCSQMQBQJVBF-PKVHNTQSSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 663.8, ALogP 7.21, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1
InChIKey: QECCTGYHIOGIDR-NOUGRKLTSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 705.88, ALogP 8.08, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: WFSUGPVDKSPJKC-FFDDMQONSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 677.82, ALogP 7.6, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WMPTXERVFICGDJ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1
InChIKey: SNQPEFPXHIIEAY-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: DGSWWZXXNOBKHV-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.37, ALogP 2.39, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: HUWOQMHHYBZBHT-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.37, ALogP 2.09, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): CNC(=O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: SOWVATSHDQTRGB-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 1.75, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCCC2)CC1
InChIKey: SGNHHWYJSNDIJO-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCCN1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: MNLJIFWBXIOWCU-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: HAVOXMNDHBXLII-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.22, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CNC1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: YCILHTXBJHHQPN-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.2, ALogP 2.27, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCC2)CC1
InChIKey: GCJYVGIYOVBYAP-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3cccc(Br)c3)CC2)CCCC1
InChIKey: AHBCBXCHPAFDOS-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.3, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1
InChIKey: DMTAZQLWSAVWLK-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.25, ALogP 2.93, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: NKIPRTCLKNFPJA-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(C2CCCC2)CC1
InChIKey: CMHLAFHDOZDURO-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)C1
InChIKey: WZTOWEDWHDTGCA-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCCC(N2CCCC2)CC1
InChIKey: VQSUXYBFQBCSFZ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NQDLGKLGNFOSMF-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.32, ALogP 2.7, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Brc1cccc(CN2CCC(N3CCCC3)CC2)c1
InChIKey: WLMSFHDPXYRSCN-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.28, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: STHQIBGQAPCMPT-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.31, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCC(N3CCCC3)CC2)cc1
InChIKey: PVVQAHIHFYTBOQ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.48, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)CC2=O
InChIKey: RXIUGRLQOGTTNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 381.45, ALogP 4.23, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): O=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: GYWXJONOYHIRDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.6, ALogP 4.99, HBA 5, HBD 1, PSA 52.23, QED 0.61
Compound (SMILES): CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MATQWNLSVRLACV-VUGDMWQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of recombinant 11beta-HSD2 (unknown origin) assessed as conversion of cortisol to cortisone after 40 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.57, ALogP 3.27, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1
InChIKey: GBIUWOVCRMWWFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 L100I mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIKey: PQZKFSBOCBYNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 L100I mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.31, ALogP 4.09, HBA 6, HBD 0, PSA 70.3, QED 0.43
Compound (SMILES): CNC(Cc1ccc2c(c1)OCO2)c1ccccc1.Cl
InChIKey: GHCSJWZPVDAJSI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR12935 from DAT in Sprague-Dawley rat striatum after 45 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCN(Cc1cccc(F)c1)c1ccc2nnnn2n1
InChIKey: JIUUELDOAMAHHH-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 272.29, ALogP 1.68, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): C=C(C)Cn1ccc2cc(OC)c(F)cc2c1=O
InChIKey: JFHDPOXITKZYSY-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 247.27, ALogP 2.73, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): Cn1ncnc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: CZKVJIAAYLUJNT-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 290.71, ALogP 1.41, HBA 5, HBD 1, PSA 76.88, QED 0.93
Compound (SMILES): Cc1cc(C(=O)N2CCCS2(=O)=O)c(C)o1
InChIKey: XFLUBPUHQLBDOQ-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 243.28, ALogP 1.07, HBA 4, HBD 0, PSA 67.59, QED 0.74
Compound (SMILES): Cc1occc1C(=O)N1CCCS1(=O)=O
InChIKey: NLXSTVMQFMKHHT-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 229.26, ALogP 0.76, HBA 4, HBD 0, PSA 67.59, QED 0.71
Compound (SMILES): O=C(NCC1(O)CCC1)c1cccc(-n2cccn2)c1
InChIKey: VMIMUAMXZCZCRK-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 271.32, ALogP 1.52, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CC(C)N1Cc2cccc(NCC(=O)N(C)C3CCCCC3)c2C1
InChIKey: UECOCBFOJYJYLD-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 329.49, ALogP 3.61, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(Cc3ccccc3)C2)c1=O
InChIKey: YQZZAKLQSZGXJZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9561.36 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.39, ALogP 2.48, HBA 3, HBD 1, PSA 54.34, QED 0.95
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(CSc3ccccc3)C2)c1=O
InChIKey: BVAJUJCGOFENSV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15138.43 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.45, ALogP 3.03, HBA 4, HBD 1, PSA 54.34, QED 0.87
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(COCc3ccccc3)C2)c1=O
InChIKey: OBYULIAJEGCUAR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.41, ALogP 2.46, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): O=C(CN1CCCC(c2ccn[nH]2)C1)Nc1nncs1
InChIKey: KFAGKHVIIWYXKW-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 292.37, ALogP 1.08, HBA 6, HBD 2, PSA 86.8, QED 0.88
Compound (SMILES): Cn1cc(NC(=O)c2cc[nH]n2)cc(Cl)c1=O
InChIKey: XKGYBDJYHSKCCX-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 252.66, ALogP 1.01, HBA 4, HBD 2, PSA 79.78, QED 0.84
Compound (SMILES): Cn1cc(NC(=O)c2ccccn2)cc(Br)c1=O
InChIKey: DQYZLUUTJLKUIH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.14, ALogP 1.8, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)Nc2ccccn2)cc(Cl)c1=O
InChIKey: WKDVRXFKRGNOSH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13624.5 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.7, ALogP 2.08, HBA 4, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): O=C(COCc1ccccc1Cl)N1CCN(c2cnccn2)CC1
InChIKey: HMZXJEOSTIESDM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.82, ALogP 2, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): O=C(COCc1ccccc1Cl)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: DUMWZXAZNGTWNC-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 = 26141.2 nM (pChEMBL 4.579999923706055)
Descriptors: MW 424.73, ALogP 3.36, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): CCCC(=O)N1CCCCC1C(=O)Nc1ccc(-c2nnc[nH]2)cc1
InChIKey: UKFYGLFLXKGKFI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.42, ALogP 2.59, HBA 4, HBD 2, PSA 90.98, QED 0.87
Compound (SMILES): CC(C)CN1C(=O)C2(CCCC2)NC1c1cn(C)c(=O)n(C)c1=O
InChIKey: BTDPWTPKVKZBBH-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 334.42, ALogP 0.48, HBA 6, HBD 1, PSA 76.34, QED 0.87
Compound (SMILES): COc1cccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)c1
InChIKey: ABXTVXVBBSVGIV-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.35, ALogP 2.7, HBA 5, HBD 1, PSA 51.97, QED 0.91
Compound (SMILES): O=C(c1cn(-c2ccccc2Cl)nn1)N1CCCSCC1
InChIKey: LBNQQNGIIJQAIF-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 14220.28 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.82, ALogP 2.5, HBA 5, HBD 0, PSA 51.02, QED 0.85
Compound (SMILES): C[S+]([O-])c1nncn1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IRVRQSRYERJGQI-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.19, ALogP 2.21, HBA 5, HBD 0, PSA 70.84, QED 0.64
Compound (SMILES): CCC(C)CNc1ccc2oc(COC)nc2c1
InChIKey: IHLQTFQHNHVFLM-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 248.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): Cc1cc(C(N)=O)ccc1NC(=O)c1nc(N2CCCC2)ncc1Cl
InChIKey: OALAXHQEIANNGT-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 359.82, ALogP 2.39, HBA 5, HBD 2, PSA 101.21, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc3c(c2)CCC3)cc1
InChIKey: NYWUZMPGLHURPP-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 362.48, ALogP 2.55, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIKey: NZZNAYAGPSXRBR-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 259.27, ALogP 2.71, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CNC(=O)c1cnc(/C=C/c2ccc(OC)c(O)c2)s1
InChIKey: DWTOYKGTHRMKFO-GQCTYLIASA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 17360.21 nM (pChEMBL 4.760000228881836)
Descriptors: MW 290.34, ALogP 2.39, HBA 5, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2cc3c([nH]c2=O)CCC3)cc1
InChIKey: ZQOMPZLOHAHFFR-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 = 31871.04 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 2.85, HBA 3, HBD 1, PSA 62.4, QED 0.94
Compound (SMILES): CCNC(=O)N(C)Cc1ccc(SC)c(OC)c1
InChIKey: SPMQYACYSVFCPN-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 268.38, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CNC(=O)c1cnc(/C=C/c2cc(OC)cc(OC)c2)s1
InChIKey: ZNMBOQNLMNFKPV-SNAWJCMRSA-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 = 29086.69 nM (pChEMBL 4.539999961853027)
Descriptors: MW 304.37, ALogP 2.69, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CSc1cc2c(cc1NC(=O)NCC(C)(C)C(N)=O)OCCO2
InChIKey: GMMGTDYLJXFHGN-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 339.42, ALogP 1.81, HBA 5, HBD 3, PSA 102.68, QED 0.71
Compound (SMILES): Cn1cnnc1C1CCN(c2cncc(-n3cccn3)n2)CC1
InChIKey: OVLAFJGWAHXUSP-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 310.37, ALogP 1.17, HBA 8, HBD 0, PSA 77.55, QED 0.72
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1cc(C)on1)CC2
InChIKey: AHEFEYPHFJLZRX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 80743.07 nM (pChEMBL 4.090000152587891)
Descriptors: MW 288.35, ALogP 1.51, HBA 6, HBD 0, PSA 64.16, QED 0.85
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): COCc1nc2cc(NCc3ccc(C)o3)ccc2o1
InChIKey: GJKJHJIQDBXYKO-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 272.3, ALogP 3.49, HBA 5, HBD 1, PSA 60.43, QED 0.77
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1nc(CCOC)no1)CC2
InChIKey: KMJUNRWOIBMXIP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 57710.07 nM (pChEMBL 4.239999771118164)
Descriptors: MW 333.39, ALogP 0.78, HBA 8, HBD 0, PSA 86.28, QED 0.74
Compound (SMILES): CCC(=O)NCC(=O)NCc1cc(Br)ccc1OC(F)F
InChIKey: ROVBRMWQOGKJLL-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 365.17, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): N#Cc1cn(CC(=O)NC2CC2)c2ccc(Br)cc2c1=O
InChIKey: LJJVEZQXLYBCOD-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 346.18, ALogP 1.91, HBA 4, HBD 1, PSA 74.89, QED 0.92
Compound (SMILES): C[S+]([O-])CCCNC(=O)c1cc(Br)c2c(c1)OCCO2
InChIKey: ZBMUQRXHBWKYPN-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.25, ALogP 1.72, HBA 4, HBD 1, PSA 70.62, QED 0.64
Compound (SMILES): CS(=O)(=O)NCC(=O)N1CCCC1c1noc(C2CC2)n1
InChIKey: PAJVVLCIBTZUSD-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 0.16, HBA 6, HBD 1, PSA 105.4, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Br)ccc32)no1
InChIKey: CNVHAEFJTDUBNL-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 387.19, ALogP 2.57, HBA 6, HBD 1, PSA 100.92, QED 0.74
Compound (SMILES): Cc1cnn(C2CN(CC(O)c3ccc(F)cc3)C2)c1
InChIKey: XTWUFQNFPXGSCL-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 275.33, ALogP 1.92, HBA 4, HBD 1, PSA 41.29, QED 0.93
Compound (SMILES): FC(F)(F)COCCN1CCCC(c2noc(C3CC3)n2)C1
InChIKey: WJAHFGVJZDVVCT-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 319.33, ALogP 2.71, HBA 5, HBD 0, PSA 51.39, QED 0.75
Compound (SMILES): O=C(COc1cccc(Br)c1)N1CCN(c2nccs2)CC1
InChIKey: CQEAMMPKJZIOQK-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 382.28, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccoc2)cc1F
InChIKey: GUBSIHLWOXUDDH-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 326.35, ALogP 1.44, HBA 4, HBD 2, PSA 88.41, QED 0.79
Compound (SMILES): O=C(NCC(F)(F)F)NC1CCCc2c1cnn2CCO
InChIKey: LUBDVHKLIREYBA-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 306.29, ALogP 1.11, HBA 4, HBD 3, PSA 79.18, QED 0.78
Compound (SMILES): CCN(C)c1ccc(C(=O)N(CCOC)Cc2ccccn2)cc1
InChIKey: XFFNTXDIMXWNTK-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 2.83, HBA 4, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CN(C)CCn1c(=O)oc2ccc(NC(=O)C3CCCO3)cc21
InChIKey: OBURZEXFNHHZJM-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 319.36, ALogP 1.27, HBA 6, HBD 1, PSA 76.71, QED 0.9
Compound (SMILES): O=C(NCc1ccncc1)N(Cc1ccccc1F)C1CC1
InChIKey: HPJWBWVPVLOWNP-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.35, ALogP 3.09, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCCC(NC(=O)c1cc(C)n(C2CC2)c1C)c1nnn[nH]1
InChIKey: HKJQVADGEXGHDE-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 55685.87 nM (pChEMBL 4.25)
Descriptors: MW 302.38, ALogP 2.22, HBA 5, HBD 2, PSA 88.49, QED 0.86
Compound (SMILES): Cc1nn(CCO)c(C)c1CNC1CCc2c(Cl)cccc21
InChIKey: LCTPDXDVQWLOBS-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.84, ALogP 2.92, HBA 4, HBD 2, PSA 50.08, QED 0.89
Compound (SMILES): CSCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIKey: UHMCMWKTTFBJAJ-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 287.38, ALogP 2.69, HBA 6, HBD 1, PSA 77.25, QED 0.92
Compound (SMILES): CCc1nc(COc2ccc(OCc3cnn(C)c3)cc2)no1
InChIKey: KPDHTYCXFWXBSP-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 12280.97 nM (pChEMBL 4.909999847412109)
Descriptors: MW 314.35, ALogP 2.52, HBA 7, HBD 0, PSA 75.2, QED 0.67
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCN(CCNS(C)(=O)=O)CC1
InChIKey: WRFHTSOAUCYKHY-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 345.9, ALogP 1.57, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-n3cccc3)c2)sc1C(=O)O
InChIKey: UUHOGFPMJRMPPE-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 = 2376.57 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.43, ALogP 3.35, HBA 5, HBD 2, PSA 88.4, QED 0.73