lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: ABPABQXEIYHSAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.68, ALogP 3.84, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(N)cc1
InChIKey: MEEQMSFMUXWSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.71, ALogP 4.15, HBA 4, HBD 1, PSA 65.19, QED 0.71
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at human mGlu4 receptor by FLIPR assay relative to control
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity against wild type rat mGlu4
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)S[C@@H]1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
InChIKey: CWVIRPPISINNPT-LBHUVFDKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 706.97, ALogP 6.6, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)S[C@H]1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
InChIKey: CWVIRPPISINNPT-IKYOIFQTSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 706.97, ALogP 6.6, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): CC(C)CCN(Cc1cc(Br)c(O)c(Br)c1)C(=O)CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: XRFWGSPBZSJZIB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 664.44, ALogP 6.11, HBA 4, HBD 2, PSA 93.19, QED 0.34
Compound (SMILES): CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: OUIAZNGFOJCWAF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.7, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: IJLIIUFDULATGC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.59, ALogP 3.69, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CC(C)N1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: KVNRSIQTHSNGTF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.65, ALogP 4.47, HBA 4, HBD 1, PSA 72.96, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2C)CCO4)c1
InChIKey: DLRIIBCMCAFNRE-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.57, ALogP 4.51, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(CC)CC)CCO4)c1
InChIKey: DUTQQQQGZMCEIA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.54, ALogP 3.98, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2)CCO4)c1
InChIKey: CBDFEHZTEPLMIJ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 70.59, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCN(C)CC2)CCO4)c1
InChIKey: WMXPSZOEUWJJHU-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.56, ALogP 2.88, HBA 7, HBD 1, PSA 73.83, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(C)C)CCO4)c1
InChIKey: JFSSINHNDHIGOR-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.48, ALogP 3.2, HBA 6, HBD 1, PSA 70.59, QED 0.51
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCOCC2)CCO4)c1
InChIKey: LKWYXKBTCVQGAD-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.52, ALogP 2.97, HBA 7, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC2)CCO4)c1
InChIKey: MPZQGVLXKADGSM-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.52, ALogP 3.73, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCC(C)CC2)CCO4)c1
InChIKey: OWUREEFSSOCYKL-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 10 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.57, ALogP 4.37, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-QSCLJHCWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: RXURCMJQURPYAA-JTAQYXEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 580.82, ALogP 5.27, HBA 8, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: TYLOVNGZCFIJOG-WFXMLNOXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.77, ALogP 4.49, HBA 8, HBD 3, PSA 125.55, QED 0.34
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-NGCAANIMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: HOCVGRINDQNQSX-XIFFEERXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 704.96, ALogP 7.54, HBA 8, HBD 1, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCNNC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ZATFGROOAKZLGK-RDGATRHJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 615.83, ALogP 4.44, HBA 9, HBD 4, PSA 137.58, QED 0.15
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: QUSGSABPASEHDF-PPTMTGTBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 705.95, ALogP 6.35, HBA 9, HBD 3, PSA 128.79, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: JNRQQUKZSNQOTK-YTTGMZPUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 690.94, ALogP 7.15, HBA 8, HBD 1, PSA 107.97, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: BVNBEUVSHPWWQG-PPTMTGTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 690.94, ALogP 6.85, HBA 8, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BIJHYGNWGXBYFX-LDNVYYCDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 762.01, ALogP 5.91, HBA 10, HBD 2, PSA 129.23, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccc(Cl)cc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: NFZMNPXRMSSCSR-LDNVYYCDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 796.46, ALogP 6.57, HBA 10, HBD 2, PSA 129.23, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2Cl)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: YBLOSHNBIZTDHF-NQVJXQQZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 796.46, ALogP 6.57, HBA 10, HBD 2, PSA 129.23, QED 0.12
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OCc1cncs1
InChIKey: ZIPRFFCNESKMRB-PPTMTGTBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIKey: AUEWZJYNVLYDFR-PPTMTGTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: KJFJLGNTFRFOMY-CHQNGUEUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 676.91, ALogP 6.15, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CN(Cc2ccccc2)C(=O)OCc2cncs2)cs1
InChIKey: HPCUDPZRFYSGPP-AEHIRBQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 747.99, ALogP 5.52, HBA 10, HBD 2, PSA 129.23, QED 0.14
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)C2)c1
InChIKey: XJVHQVSZWYUGJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 4.18, HBA 5, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: QXGXJBRTRMTKOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 4.57, HBA 5, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1
InChIKey: UVKZQVCPVZXPHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.48, ALogP 3.79, HBA 5, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCCn2ccnc2)c1
InChIKey: PCRCFPMHQKVAMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCn2ccnc2)c1
InChIKey: YULRHTXKTTVFGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCn2ccnc2)cc1
InChIKey: GGZLVOAXOXQJIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCn2ccnc2)cc1
InChIKey: MHRPDZTYNYCVEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCn1ccnc1
InChIKey: QLNVMVUPVQLKAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 9367 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCNc2ccnc(F)c2)cc1
InChIKey: KASQUAQOPLNJCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.49, ALogP 4.06, HBA 6, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCNc2ccnc(F)c2)cc1
InChIKey: QITNSGLALOTVGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCNc1ccnc(F)c1
InChIKey: FPGIZZNRCUIQNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SUEDYPJQGIJAGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cn1cc(C2=C(Nc3cccc(OCCNc4ccnc(F)c4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: XKLMCGLZGMCFOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 471.49, ALogP 3.68, HBA 7, HBD 3, PSA 97.28, QED 0.21
Compound (SMILES): CN(CCOc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1)c1ccnc(F)c1
InChIKey: SKJAPOHPBVKPHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.49, ALogP 3.7, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SHEQZUSXNKTDJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.43, ALogP 3.19, HBA 6, HBD 3, PSA 92.35, QED 0.3
Compound (SMILES): O=C1C=C(Nc2cccc(OCCNc3ccnc(F)c3)c2)C(=O)N1
InChIKey: IWUZBOXHKMMRPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 1.66, HBA 6, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: HOAUEHQFUFQGNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCCN(c3ccnc(F)c3)C2)c1
InChIKey: AIFGLCSAVPEUSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CN(c3ccnc(F)c3)C2)c1
InChIKey: KUQPKFVKXRXCRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.48, ALogP 3.45, HBA 6, HBD 3, PSA 99.35, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(Cl)c(F)c1)C(=O)c1cn(C)cn1
InChIKey: VLRZGIHSKGUGTB-FICVDOATSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: GTCKEOBLPDFXJN-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.46, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: ZXTOPGBISMYGDQ-HGKCTWBKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.39, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: FFFLDYLWTWFZBY-XEMDLRDOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.41, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: DJLVNAKYYJXROB-XEMDLRDOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.41, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NC[C@]1(CC2CC2)[C@@H]2CN(S(=O)(=O)CC3CC3)C[C@@H]21)c1ccc(Cl)cc1Cl
InChIKey: PDYCVVOGWKQWSN-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.42, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(Cl)c(OC)c2)c1
InChIKey: MKOCYGRBOOMZRC-POURPWNDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 666.2, ALogP 6.36, HBA 9, HBD 3, PSA 152.95, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1
InChIKey: WSWLNCYNHPZNDC-POURPWNDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(C)ccc2F)c1
InChIKey: CPUCIMPQRLOYAI-PQHLKRTFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 633.75, ALogP 6.14, HBA 8, HBD 3, PSA 143.72, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)ccc2F)c1
InChIKey: HFAMCQHCIOJEHJ-PQHLKRTFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c(F)cc1F
InChIKey: NCGLPEWWAUOCIF-GRKNLSHJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 681.76, ALogP 6.37, HBA 9, HBD 3, PSA 152.95, QED 0.17
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: VIWQTROPFTYIQX-BVRKHOPBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 663.77, ALogP 6.23, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C
InChIKey: LCUIJLFLRNXHCD-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 118.81, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C
InChIKey: BHTMZVVHJAAYBC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 588.73, ALogP 5.41, HBA 8, HBD 3, PSA 132.64, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: QHJUWQXHNUKLAP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 590.75, ALogP 5.65, HBA 8, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: ZTNZCYHAMGCHNM-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 576.72, ALogP 5.27, HBA 8, HBD 3, PSA 132.64, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: UEBHRGVBTPKUQT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 633.77, ALogP 5.22, HBA 9, HBD 4, PSA 161.74, QED 0.15
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: AANRJYFZAKVMPG-XRKRLSELSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 601.73, ALogP 5.69, HBA 8, HBD 3, PSA 143.72, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1
InChIKey: LVKNSMJYNKDZKL-XRKRLSELSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 667.74, ALogP 6.3, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1
InChIKey: JAXUEOKMIODUOS-DLFZDVPBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 661.78, ALogP 5.71, HBA 10, HBD 3, PSA 162.18, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIKey: UKRTUGXKHNJCBG-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.65, ALogP 5.43, HBA 7, HBD 4, PSA 127.6, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: VHOFWOMEJCOQHS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 578.7, ALogP 4.09, HBA 8, HBD 5, PSA 170.69, QED 0.17
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: SPHDBMSKHYVTNQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 563.68, ALogP 4.12, HBA 8, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C
InChIKey: BWEOJIQOGIMVLP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.65, ALogP 5.65, HBA 8, HBD 4, PSA 136.83, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIKey: PTSNBKYZXGMEJT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 500.6, ALogP 5.18, HBA 7, HBD 4, PSA 118.73, QED 0.24
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIKey: SJFLHRNGOLSFPU-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 499.62, ALogP 5.05, HBA 7, HBD 4, PSA 124.52, QED 0.22
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIKey: HJDCUVZLLHFFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 459.53, ALogP 3.2, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CC(C)CC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIKey: XEYZWQDXEHTOKO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.56, ALogP 3.23, HBA 8, HBD 0, PSA 107.28, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: URGKJLUZLWQADG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 531.56, ALogP 4.88, HBA 8, HBD 0, PSA 90.21, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIKey: JOYCVKLNKIMEJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.56, ALogP 3.68, HBA 9, HBD 1, PSA 119.31, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIKey: ROTBIIANJMNEBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 473.56, ALogP 3.59, HBA 9, HBD 0, PSA 116.51, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)NCC(C)(C)C)cc4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: DLEDMPXFMYUAGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 526.63, ALogP 4.46, HBA 7, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3F)nc3c2SCCC3)cc1
InChIKey: LZDLIXOETHNXOF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.46, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cccc(F)c3)nc3c2SCCC3)cc1
InChIKey: GESZPCDZZMAXMK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.46, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(F)cc3)nc3c2SCCC3)cc1
InChIKey: MRXFOJGYISURGY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.46, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3c2SCCC3)cc1
InChIKey: KIQLVTLGIGUFTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.91, ALogP 5.21, HBA 5, HBD 2, PSA 75.11, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: IEYULOACUYBNIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.48, ALogP 4.42, HBA 6, HBD 2, PSA 98.9, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: WQRHEWHHRCOKAK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.5, ALogP 4.56, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): COc1cccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)c1
InChIKey: DOEAEBABEXYLMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.5, ALogP 4.56, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: PSVHWVKXYYVANO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.54, ALogP 4.62, HBA 6, HBD 2, PSA 78.35, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: TZOVCNRMQCAGPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.51, ALogP 4.76, HBA 6, HBD 2, PSA 92.18, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cn1
InChIKey: LEMOEHOEJVTHCT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.48, ALogP 3.96, HBA 7, HBD 2, PSA 97.23, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cn1
InChIKey: IZADTQKIASBMJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.53, ALogP 4.01, HBA 7, HBD 2, PSA 91.24, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)c(F)c1F
InChIKey: VPEQLXGMFMCNLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.48, ALogP 4.84, HBA 6, HBD 2, PSA 84.34, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1Cl
InChIKey: GPGBPIKFQKOPQU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 441.94, ALogP 5.21, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1
InChIKey: KFKCPFHWMYZEKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.49, ALogP 3.24, HBA 7, HBD 2, PSA 118.48, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1
InChIKey: XYRUHLPIRAQSQP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.54, ALogP 3.3, HBA 7, HBD 2, PSA 112.49, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1
InChIKey: SRAUUKNQSJCYOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.5, ALogP 3.44, HBA 7, HBD 2, PSA 126.32, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cn1
InChIKey: HNPBNUWUHPFWNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.48, ALogP 2.64, HBA 8, HBD 2, PSA 131.37, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cn1
InChIKey: BAEDPCUBGJLRCN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.52, ALogP 2.7, HBA 8, HBD 2, PSA 125.38, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)c(F)c1F
InChIKey: IMJZQJZJNXDLDV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 475.47, ALogP 3.52, HBA 7, HBD 2, PSA 118.48, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1Cl
InChIKey: BDIGEPQHQJELNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.94, ALogP 3.9, HBA 7, HBD 2, PSA 118.48, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: KWVNFINHBUVENO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.53, ALogP 4.39, HBA 6, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(-c4ccccc4)cc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: FXWZTQOSDZFWIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 485.57, ALogP 4.9, HBA 6, HBD 2, PSA 109.25, QED 0.4
Compound (SMILES): COc1cccc2cc(-c3nc4c(c(Nc5ccc(CC(=O)O)cc5)n3)S(=O)(=O)CCC4)ccc12
InChIKey: IPPDAONGPZOYJY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.55, ALogP 4.4, HBA 7, HBD 2, PSA 118.48, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc4c(F)cccc4c3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: JNECORXCFSKZBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.52, ALogP 4.53, HBA 6, HBD 2, PSA 109.25, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4s3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: SMGWADZARUCRCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 465.56, ALogP 4.45, HBA 7, HBD 2, PSA 109.25, QED 0.45