lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1
InChIKey: SJMSRWIGJKIMDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 6505 nM (pChEMBL 5.190000057220459)
Descriptors: MW 457.98, ALogP 6.46, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChIKey: KSGSHARFJZGTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 2945 nM (pChEMBL 5.53000020980835)
Descriptors: MW 342.85, ALogP 2.82, HBA 5, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIKey: ISQKXWHWYRBJMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.86, ALogP 5.51, HBA 3, HBD 0, PSA 42.31, QED 0.42
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
InChIKey: OSIAQFSEAYCSKV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CCNc1nc2ccsc2c(=O)n1CC
InChIKey: RCXSBYYVNPYIFK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 223.3, ALogP 1.91, HBA 5, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CCCNc1nc2ccsc2c(=O)n1CC
InChIKey: WGMGJOBVFGMWCP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.33, ALogP 2.3, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(NC(C)C)nc2ccsc2c1=O
InChIKey: IOVYDCDLLPOVTN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 237.33, ALogP 2.3, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(CC(C)C)nc2ccsc2c1=O
InChIKey: PWJANYGYRSPSAC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 236.34, ALogP 2.68, HBA 4, HBD 0, PSA 34.89, QED 0.82
Compound (SMILES): CCn1c(NC(C)(C)C)nc2ccsc2c1=O
InChIKey: MCRSMAHTXXHTSW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 251.35, ALogP 2.69, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(NC2CC2)nc2ccsc2c1=O
InChIKey: QIDBHCSCFZORMZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 235.31, ALogP 2.05, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(NC2CCC2)nc2ccsc2c1=O
InChIKey: VLGHUVDPAFTFQM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 249.34, ALogP 2.44, HBA 5, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CCn1c(NC2CCOCC2)nc2ccsc2c1=O
InChIKey: WEKCVPTZFCPBPM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 279.37, ALogP 2.07, HBA 6, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CCn1c(N[C@H]2CC[C@H](O)CC2)nc2ccsc2c1=O
InChIKey: RDTHZOZWMOZPJG-MGCOHNPYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.39, ALogP 2.19, HBA 6, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): CCn1c(N[C@H]2CC[C@H](C(=O)OC)CC2)nc2ccsc2c1=O
InChIKey: VVTRKDGXUWQICJ-XYPYZODXSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.43, ALogP 2.62, HBA 7, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CCn1c(N[C@H]2CC[C@H](C(=O)O)CC2)nc2ccsc2c1=O
InChIKey: QCBQJIHRVACJDM-MGCOHNPYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.4, ALogP 2.53, HBA 6, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3cccnc3)csc2c1=O
InChIKey: TZXUAKHZPAHOMA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 314.41, ALogP 3.36, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3ccco3)csc2c1=O
InChIKey: IGDJSSAOITZOHR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.39, ALogP 3.56, HBA 6, HBD 1, PSA 60.06, QED 0.8
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3sc(C)nc3C)csc2c1=O
InChIKey: YGEGQTNEVVJOLB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 348.5, ALogP 4.04, HBA 7, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3ccnc(OC)c3)csc2c1=O
InChIKey: KRKCXJIRRPKWPM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 344.44, ALogP 3.37, HBA 7, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3cncnc3)csc2c1=O
InChIKey: AEXNAJVYRPHQJK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 315.4, ALogP 2.76, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCNCC3)csc2c1=O
InChIKey: FXYQZLNVCGENKX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.46, ALogP 2.77, HBA 6, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(C)C)CC3)csc2c1=O
InChIKey: YNGPOAAIQGLOLT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.54, ALogP 3.89, HBA 6, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(c4ccccn4)CC3)csc2c1=O
InChIKey: RSTAFNGCTLDAPB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.55, ALogP 4.08, HBA 7, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(C)=O)CC3)csc2c1=O
InChIKey: GZJQETCJNBYJSI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.5, ALogP 3.02, HBA 6, HBD 1, PSA 67.23, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCCN(C(C)=O)C3)csc2c1=O
InChIKey: VNAHXSARBLNPNV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 362.5, ALogP 3.02, HBA 6, HBD 1, PSA 67.23, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(C)=O)C3)csc2c1=O
InChIKey: DVPVUWXQEBKHDW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.47, ALogP 2.63, HBA 6, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)C(C)C)C3)csc2c1=O
InChIKey: DKNQUIGACLDKSQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.53, ALogP 3.27, HBA 6, HBD 1, PSA 67.23, QED 0.87
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)CC(C)C)C3)csc2c1=O
InChIKey: IEEUPGCMNMSTBL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 390.55, ALogP 3.66, HBA 6, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccc4)C3)csc2c1=O
InChIKey: LDDQCPUHJNDZLS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 410.54, ALogP 3.93, HBA 6, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
InChIKey: NLFMMOQCAASWGC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 411.53, ALogP 3.32, HBA 7, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ncccc4C)C3)csc2c1=O
InChIKey: JUDJZYCORAYMNM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1OCC2CCN
InChIKey: PAIDEOHMWDDWTK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.45, ALogP 3.43, HBA 5, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@]12c1ccccc1OC[C@H]2CCN
InChIKey: PAIDEOHMWDDWTK-ZUOKHONESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.45, ALogP 3.43, HBA 5, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@]12c1ccccc1OC[C@@H]2CCN
InChIKey: PAIDEOHMWDDWTK-RNODOKPDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.45, ALogP 3.43, HBA 5, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1OC[C@H]2CCN
InChIKey: PAIDEOHMWDDWTK-XCLFUZPHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.45, ALogP 3.43, HBA 5, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1OC[C@@H]2CCN
InChIKey: PAIDEOHMWDDWTK-RBZFPXEDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.45, ALogP 3.43, HBA 5, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)ccc1OC[C@H]2CCN
InChIKey: KFXNELORCIYYJO-ODXCJYRJSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.44, ALogP 3.57, HBA 5, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(Cl)ccc1OC[C@H]2CCN
InChIKey: ZTLKHUMRYPYMTA-ODXCJYRJSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.9, ALogP 4.09, HBA 5, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cccc(F)c1OC[C@H]2CCN
InChIKey: WBSYKUINPIEBOY-ODXCJYRJSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.44, ALogP 3.57, HBA 5, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)cc(F)c1OC[C@H]2CCN
InChIKey: CSXQIXRJLZNLBY-GIPWTMENSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.43, ALogP 3.71, HBA 5, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)c(F)cc1OC[C@H]2CCN
InChIKey: FUZQTOPGYJUXHS-GIPWTMENSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.43, ALogP 3.71, HBA 5, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): N#Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: HKFWLYRWTWQDEB-JTSVONRASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.45, ALogP 0.72, HBA 10, HBD 5, PSA 161.2, QED 0.43
Compound (SMILES): Nc1nc(N)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: PTTQPBWAOFWYSA-HLXLPKMUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 388.45, ALogP 0.43, HBA 10, HBD 6, PSA 163.43, QED 0.37
Compound (SMILES): COc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: NTISBMQYTHNPMM-NKBRHBOISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.46, ALogP 0.86, HBA 10, HBD 5, PSA 146.64, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: OCIDYSUOSABQPF-NRXFTUCASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.49, ALogP 1.41, HBA 9, HBD 5, PSA 137.41, QED 0.43
Compound (SMILES): Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(C2CC2)n1
InChIKey: UKRIQTHNKCPHKX-HOLCONJYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.5, ALogP 1.73, HBA 9, HBD 5, PSA 137.41, QED 0.43
Compound (SMILES): Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(C(F)(F)F)n1
InChIKey: IWJJUGZYXZFRJS-HLXLPKMUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.44, ALogP 1.87, HBA 9, HBD 5, PSA 137.41, QED 0.41
Compound (SMILES): CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2CC[C@@H](O)[C@H]2O)n1
InChIKey: XCFDBQKWISPVLM-CPUCHLNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.52, ALogP 3.18, HBA 8, HBD 4, PSA 103.19, QED 0.5
Compound (SMILES): CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIKey: QHEQXKNUSGSEDG-CABCVRRESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.55, ALogP 4.46, HBA 7, HBD 3, PSA 82.96, QED 0.55
Compound (SMILES): CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N2CCOCC2)n1
InChIKey: ZUYRUYWQHQBHPE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.49, ALogP 3.72, HBA 7, HBD 1, PSA 63.17, QED 0.74
Compound (SMILES): Nc1ncc(-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: GYHPDRMINATQTP-ZRJCITRHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.36, ALogP 0.24, HBA 7, HBD 5, PSA 124.52, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccccn2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: RBYQNKWUJJSDME-STRQVWJDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 317.35, ALogP -0.36, HBA 8, HBD 5, PSA 137.41, QED 0.52
Compound (SMILES): Nc1ncc(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: QMMOWKHZDYFVMV-GFCLTOETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.37, ALogP 0.38, HBA 9, HBD 5, PSA 150.55, QED 0.45
Compound (SMILES): Cn1c(-c2cnc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)nc2ccccc21
InChIKey: SXHSKGFMSMGYDS-VHIFSBLJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.41, ALogP 0.13, HBA 9, HBD 5, PSA 142.34, QED 0.44
Compound (SMILES): Nc1ncc(-c2nc3cccnc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: NOCDZUNOWISWOL-PUYANOKMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 374.43, ALogP 0.24, HBA 10, HBD 5, PSA 150.3, QED 0.43
Compound (SMILES): Nc1ncc(-c2nc3ccncc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: YUJKLNZYJCYDJM-SDTWEEQHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.43, ALogP 0.24, HBA 10, HBD 5, PSA 150.3, QED 0.43
Compound (SMILES): Nc1ncc(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: GZKDXPVNICAUHN-HLXLPKMUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.43, ALogP 0.24, HBA 10, HBD 5, PSA 150.3, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnc3ccccn23)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: MMVPIJIALAKMAL-VGKMCQHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 356.39, ALogP -0.11, HBA 9, HBD 5, PSA 141.82, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccc3ccccc3n2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: ZAIQAGRYFBMLQE-AHBIMHKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.41, ALogP 0.79, HBA 8, HBD 5, PSA 137.41, QED 0.46
Compound (SMILES): Nc1ncc(-c2nccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: KNSJWBXVVFXHFA-QQRDMOCMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.38, ALogP -0.3, HBA 9, HBD 5, PSA 137.41, QED 0.52
Compound (SMILES): Nc1ncc(-c2nc(-c3ccccc3)cs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: JDFVOZWPDXFWCW-CUBALJKWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.48, ALogP 1.36, HBA 9, HBD 5, PSA 137.41, QED 0.43
Compound (SMILES): Nc1ncc(-c2ncc(-c3ccccc3)s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: JIXQOHKEGLYNRD-CUBALJKWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.48, ALogP 1.36, HBA 9, HBD 5, PSA 137.41, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(NCC3CC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: GUZJGVTUQZHBJE-QVDUIBETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.53, ALogP 2.09, HBA 9, HBD 5, PSA 123.42, QED 0.39
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(NC3CCCCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: XVFLICFXUXVOID-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.58, ALogP 3.01, HBA 9, HBD 5, PSA 123.42, QED 0.38
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(NC3CCOCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: IBSLUFAJRNDJPN-WTMJQUOKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.56, ALogP 1.86, HBA 10, HBD 5, PSA 132.65, QED 0.38
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccccc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: INLSRRLZMMDJLX-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 449.54, ALogP 3.01, HBA 9, HBD 5, PSA 123.42, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: SZKNNBPYGFYJDN-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.55, ALogP 2.71, HBA 10, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: XTHBSXFHWXHECR-STCFGPAYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 478.58, ALogP 3.02, HBA 10, HBD 5, PSA 136.31, QED 0.28
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: VGMCIGGGPTWBNN-PTFKWJCZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 451.51, ALogP 1.8, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: QZVWVAJOMQEGKF-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.57, ALogP 2.42, HBA 11, HBD 5, PSA 149.2, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)c2ccccn2)ccc1OC(C)C
InChIKey: YTINDOOOAFEFQT-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.51, ALogP 4.75, HBA 5, HBD 3, PSA 93.25, QED 0.35
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2ccccn2)c1
InChIKey: MYJXUMMMKWLTDS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.5, ALogP 4.89, HBA 5, HBD 3, PSA 93.25, QED 0.34
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)c2ncc[nH]2)ccc1OC(C)C
InChIKey: BHBMIBBTFMPJDB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.49, ALogP 4.08, HBA 5, HBD 4, PSA 109.04, QED 0.32
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nnn[nH]2)c1
InChIKey: NKCWGRRAVAVJPA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.46, ALogP 3.01, HBA 7, HBD 4, PSA 134.82, QED 0.31
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)c2nc3ccccc3s2)ccc1OC(C)C
InChIKey: KAKJMQUNPYNNSA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.6, ALogP 5.97, HBA 6, HBD 3, PSA 93.25, QED 0.21
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc3ccccc3s2)c1
InChIKey: IRGQTZRQIYDIRW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.59, ALogP 6.11, HBA 6, HBD 3, PSA 93.25, QED 0.2
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2ccc3ccccc3n2)c1
InChIKey: DNNLCJUNUBDOMJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 472.56, ALogP 6.05, HBA 5, HBD 3, PSA 93.25, QED 0.2
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc3ccccc3[nH]2)c1
InChIKey: JCIKZZOKNQEHHF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.54, ALogP 5.37, HBA 5, HBD 4, PSA 109.04, QED 0.2
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3)c[nH]2)c1
InChIKey: FEJKACPKVXNBAK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.58, ALogP 5.89, HBA 5, HBD 4, PSA 109.04, QED 0.16
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3)cn2C)c1
InChIKey: VLUAWJZKVDKCMV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.61, ALogP 5.9, HBA 6, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2ncc(-c3ccccc3)n2C)c1
InChIKey: FHWXIPBEHALDHZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.61, ALogP 5.9, HBA 6, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3)co2)c1
InChIKey: RLILJHQOLYXXTQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.56, ALogP 6.15, HBA 6, HBD 3, PSA 106.39, QED 0.18
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C)c[nH]2)c1
InChIKey: PJNZMRYWHMYPCK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3cccc(C)c3)c[nH]2)c1
InChIKey: AZLUTOKPLNIYBR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccc(C)cc3)c[nH]2)c1
InChIKey: QJTUFIIFXFYXOO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15