lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: YMINVJCQMHQVBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.75, ALogP 3.41, HBA 5, HBD 2, PSA 105.84, QED 0.73
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: ZZDAUAMGTZSVHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.17, ALogP 3.51, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: HYOYGHFAOWWJNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.2, ALogP 3.81, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)cc1
InChIKey: MNBKFBNIOCSONB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.62, ALogP 4.16, HBA 4, HBD 2, PSA 96.61, QED 0.66
Compound (SMILES): O=C(O)c1cc(=O)c2cc(Br)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: SARVDTIHXSLJDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 0.938 nM (pChEMBL 9.029999732971191)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: YEAMBSPSKUHTDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: BFEJXEIMQKFBFT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 413.18, ALogP 3.38, HBA 5, HBD 2, PSA 120.4, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: COWMNPYZUXTPOK-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 432.23, ALogP 3.9, HBA 5, HBD 2, PSA 105.84, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: NFUILGBRJQDWLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
InChIKey: YXPZMXSVNGLVQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.23, ALogP 3.52, HBA 6, HBD 2, PSA 115.07, QED 0.61
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc2c(c1)OCO2
InChIKey: FUKFLDCZGWCNGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.18, ALogP 3.23, HBA 6, HBD 2, PSA 115.07, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
InChIKey: OHKLHXMRSPNFAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of lysophosphotidylinositol-induced beta-arrestin recruitment preincubated for 30 mins followed by lysophosphotidylinositol induction by beta-galactosidase reporter gene assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.64, ALogP 4.17, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(OCC2CC2)cc1
InChIKey: XLFXGGJNLVVLDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.37, ALogP 3.53, HBA 5, HBD 2, PSA 105.84, QED 0.68
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: LYGXQSMAAKFUQK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 367.36, ALogP 3.53, HBA 5, HBD 2, PSA 105.84, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)nc1
InChIKey: HUCLWZDRJIRCBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1
InChIKey: FFRLOXKAKNBOMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of lysophosphotidylinositol-induced beta-arrestin recruitment preincubated for 30 mins followed by lysophosphotidylinositol induction by beta-galactosidase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of H3K36me2 peptide
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): NCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1
InChIKey: JPGKFNDWKVWMNI-BQYQJAHWSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 using SAPATGGVK(Me2)KPHRYRPGTVAL as substrate incubated for 15 mins prior to substrate addition measured after 50 mins by rapid fire mass spectrophotometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.38, ALogP 0.87, HBA 5, HBD 4, PSA 115.89, QED 0.22
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O
InChIKey: RGQRMXOWQQAADE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.69, ALogP 6.39, HBA 6, HBD 2, PSA 93.06, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O
InChIKey: IOFXSNNIVTWGOH-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.62, ALogP 6.39, HBA 6, HBD 2, PSA 93.06, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O
InChIKey: AGFUAPYONOPZQE-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.59, ALogP 6.43, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): Fc1cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)ccc1Cl
InChIKey: FEOMUYQXOVTWQS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 357.77, ALogP 4.28, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1F
InChIKey: CZQWUWQVBDDAEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 341.32, ALogP 3.76, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Fc1cc(F)cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: OTEGAEZJYWGAMW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 341.32, ALogP 3.76, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: KYCFTFONAZXNFF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 357.77, ALogP 4.28, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: LTVQANUQWPUREI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.22, ALogP 4.39, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): Fc1cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc(F)c1F
InChIKey: DBLFETOXPRBFSY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 359.31, ALogP 3.9, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cc1
InChIKey: HWYAMQIVJCFHEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Clc1ccc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cc1Cl
InChIKey: BDKZEVRZQKGBIR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1cc(Cl)cc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIKey: VQYVPXUMLUQPQL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: DUAWPKUQFCGXOL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.31, ALogP 3.02, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: CGZZTYTWIWNGSH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.77, ALogP 3.53, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): Brc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: FRHPDMRBLCIQPQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.22, ALogP 3.64, HBA 6, HBD 1, PSA 69.16, QED 0.69
Compound (SMILES): Fc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FHZQIUDCVWRWBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 324.31, ALogP 3.02, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Clc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: TWOYKYNVMSQSNA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 340.77, ALogP 3.53, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Brc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: BIBNWICZBJCJOZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.22, ALogP 3.64, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): Cc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: VXMUTYPDEHYHOO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 320.35, ALogP 3.19, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): c1ccc2ncc(CNc3ccnc(-c4ccc5c(c4)OCO5)n3)cc2c1
InChIKey: NRDOHGOYRQETBJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): c1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)nc1
InChIKey: PUHPDUWMQYLXGL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): c1cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)ccn1
InChIKey: CEXOIOZCZIJUDB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): c1ncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: QIPFIVOJRVNJGF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.31, ALogP 2.27, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): Clc1cc(Cl)cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: BVGYCFCMPFGLKL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: YNFWSHLJTGNYGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Brc1cc(Br)cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: NDLPATAJCDBGOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIKey: YCOAPRPQZOMOQD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc(OC)cc3)n2)cc1
InChIKey: MLLQWYAJNKZPEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2ncccn2)c1
InChIKey: AHTDNEXYTPIDPR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 181.2, ALogP 2.02, HBA 3, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)O
InChIKey: GIMJQFUIPWOZLT-KAMXEHQASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 412.44, ALogP 1.82, HBA 5, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: MLWLTLXQUBNSAB-XVNBXDOJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 328.32, ALogP 2.41, HBA 5, HBD 5, PSA 118.89, QED 0.34
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: NRVVRHQGDLSEKI-XBXARRHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 342.35, ALogP 2.8, HBA 5, HBD 5, PSA 118.89, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)c(NC(=O)C2CC2)c1
InChIKey: IKKDRABNIPPQHE-KRXBUXKQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 354.36, ALogP 2.8, HBA 5, HBD 5, PSA 118.89, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: DPYXRQRKNCJDAN-XBXARRHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.38, ALogP 3.05, HBA 5, HBD 5, PSA 118.89, QED 0.32
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: WGGYFPMBTSUJLN-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 384.43, ALogP 3.83, HBA 5, HBD 5, PSA 118.89, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCN2Cc3nc4ccccc4cc3C2=O)CC1
InChIKey: GGJPZZMSGBYDMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.53, ALogP 3.41, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: LSKATQRDPZDEBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.54, ALogP 4.02, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3nc4ccccc4cc3C2=O)CC1
InChIKey: CGWLHJKIOKQCSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.55, ALogP 3.8, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): O=C1c2cc3ccccc3nc2CN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: YSPPUULKQDGOPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.42, ALogP 5.1, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: IYTRAAJINJDHQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.56, ALogP 4.41, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=C1c2c(ccc3ccccc23)CN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HXBRTBLLBYSGQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.43, ALogP 5.7, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: GNNWUONUPPEKKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465, ALogP 4.46, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): O=C1c2c(c(Cl)nc3ccccc23)CN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SKYSLLIXUHVKKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.86, ALogP 5.75, HBA 4, HBD 0, PSA 39.68, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3nc4ccccc4cc3C2=O)CC1
InChIKey: KBXTVWMBODFQTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.58, ALogP 4.19, HBA 5, HBD 0, PSA 48.91, QED 0.49
Compound (SMILES): O=C1c2cc3ccccc3nc2CN1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SCPAXTHNIVMORX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.44, ALogP 5.49, HBA 4, HBD 0, PSA 39.68, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: YIIWKHZEONNJTQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 receptor (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.59, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): O=C1c2c(ccc3ccccc23)CN1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: YHXVNYLVIVMFSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 482.45, ALogP 6.09, HBA 3, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: UPKRQORUWZHUIP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 receptor (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): O=C1c2c(c(Cl)nc3ccccc23)CN1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: KAAVTKNFOZPSIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 517.89, ALogP 6.14, HBA 4, HBD 0, PSA 39.68, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CUKWUWBLQQDQAC-VEQWQPCFSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2 receptor by radioligand displacement assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 970.1, ALogP -2.33, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-KJHFVECLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human bradykinin B2 receptor by radioligand displacement assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1282.48
Compound (SMILES): COc1cccc(-c2ncccn2)c1
InChIKey: WKBXGYLBOOBRIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 186.21, ALogP 2.15, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1ccc(-c2ncccn2)cc1
InChIKey: PDAIFTPWQFGJGD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 186.21, ALogP 2.15, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: FYRYKOQBRXRWER-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1OC
InChIKey: VGQKWMLIBUTHGG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.27, ALogP 5.08, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc(-c2nccc(NCc3ccccc3)n2)cc1
InChIKey: URINUXPUHHLPHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: TWXDHPSJAHLGPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: NMJJBCOZMKLKKR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1Cl
InChIKey: ZXJNDVSSCQNDKU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 331.21, ALogP 4.46, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): COc1ccc(-c2nccc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: JLTYKUIKHRAMGL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Cc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: ROBGKEPUGHRYML-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 319.36, ALogP 3.79, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)cc1
InChIKey: MYQIHNYHDLUIKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(C)cc3)n2)c1
InChIKey: IXGJRRIVPCCDJJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIKey: FOJYONNHAJEGTB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: IKOMSLMQQGMHPK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: KUJKXFLOPNXLFC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIKey: NKYIAXKNVVZWJD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 296.76, ALogP 3.8, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): COc1ccc(-c2nccc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: OVLKDFYSDACVHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VRHLLEYTPDHVSE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)cc1
InChIKey: HGFVVOJHVXTTBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(OC)c3)n2)cc1
InChIKey: BOXKONKOPKHPST-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: OFLIERYFTMBNIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIKey: SZWWHSBHHLMDJG-PDGQHHTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 426.43, ALogP 1.73, HBA 5, HBD 2, PSA 114.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3cc(O)ccc3Br)S2)cc1
InChIKey: NRZULVDETFUDRS-ZSOIEALJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 454.33, ALogP 2.69, HBA 6, HBD 3, PSA 121.85, QED 0.62
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PPOBXYNASSSNJU-UYRXBGFRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 14.95 nM (pChEMBL 7.829999923706055)
Descriptors: MW 422.47, ALogP 1.89, HBA 5, HBD 2, PSA 114.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 18.81 nM (pChEMBL 7.730000019073486)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: FARYOKAWTPICDA-WCTLISOUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 19.09 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.43, ALogP 2.7, HBA 4, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: PCXIRNWRIJAIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 21.64 nM (pChEMBL 7.670000076293945)
Descriptors: MW 373.39, ALogP 1.24, HBA 5, HBD 2, PSA 126.64, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1
InChIKey: YNFOLILQKBBXEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 28.35 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.44, ALogP 1.85, HBA 5, HBD 3, PSA 135.43, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJPYOZQQKOPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 68.46 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.86, ALogP 2.33, HBA 4, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CNC2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIKey: LDMWUUPBLBFGSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 198.98 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.3, ALogP 1.52, HBA 5, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NWKIKRYRNPYMHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 341.71 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.39, ALogP 1.96, HBA 5, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1
InChIKey: ASVVGQURNHNITH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)
Measurement: IC50 = 588.34 nM (pChEMBL 6.230000019073486)
Descriptors: MW 253.28, ALogP 0.45, HBA 4, HBD 1, PSA 92.83, QED 0.83
Compound (SMILES): CCCc1cc(-c2ccc(Oc3ccc(C#N)cc3O)c(Cl)c2)no1
InChIKey: AGPRFNDYMUEREM-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl acyl-carrier protein reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.79, ALogP 5.32, HBA 5, HBD 1, PSA 79.28, QED 0.67
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc(CCO)on3)cc2Cl)c(O)c1
InChIKey: XKGPTRKBPOKEDN-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl acyl-carrier protein reductase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.77, ALogP 3.9, HBA 6, HBD 2, PSA 99.51, QED 0.72
Compound (SMILES): CCCc1cc(-c2ccc(Oc3ccc(CNC(=O)c4cc(C)on4)cc3O)c(Cl)c2)no1
InChIKey: AXMZYKSEWGUPCB-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl acyl-carrier protein reductase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 467.91, ALogP 5.67, HBA 7, HBD 2, PSA 110.62, QED 0.34
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)no1
InChIKey: PIMKPNCIGZXVAX-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl acyl-carrier protein reductase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.23, ALogP 4.72, HBA 5, HBD 2, PSA 84.59, QED 0.66