lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c12
InChIKey: AHLYXCINYVTILA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.33, ALogP 5.79, HBA 8, HBD 1, PSA 145.95, QED 0.27
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc(O)c12
InChIKey: FCLGCLVNVTWFFO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 488.33, ALogP 5.79, HBA 8, HBD 1, PSA 145.95, QED 0.27
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12
InChIKey: YFSOKKHBAJTOHR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 522.78, ALogP 6.45, HBA 8, HBD 1, PSA 145.95, QED 0.23
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c12
InChIKey: OTTJKPPMDSXKNA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504.33, ALogP 5.5, HBA 9, HBD 2, PSA 166.18, QED 0.26
Compound (SMILES): O=c1cc(-c2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc2)oc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc(O)c12
InChIKey: LDXKSJWWEDPFAQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 738.42, ALogP 8.42, HBA 13, HBD 1, PSA 241.46, QED 0.08
Compound (SMILES): O=c1cc(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12
InChIKey: WPRNCBWWYQOKKC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 807.31, ALogP 9.73, HBA 13, HBD 1, PSA 241.46, QED 0.08
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(O)c12
InChIKey: QOPCJPHSPVTXPK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 738.42, ALogP 8.42, HBA 13, HBD 1, PSA 241.46, QED 0.08
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)c(O)c(O)c12
InChIKey: NKRSFZOMNIZXBG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.33, ALogP 5.5, HBA 9, HBD 2, PSA 166.18, QED 0.2
Compound (SMILES): COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])ccc3c2=O)cc1
InChIKey: GTGNTKGJBWVPCE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 502.36, ALogP 6.1, HBA 8, HBD 0, PSA 134.95, QED 0.23
Compound (SMILES): COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)ccc3c2=O)cc1
InChIKey: JLVRVRUNJPWOTA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.36, ALogP 6.1, HBA 8, HBD 0, PSA 134.95, QED 0.23
Compound (SMILES): COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])ccc3c2=O)cc1
InChIKey: FISKBLKCPAECEK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.8, ALogP 6.75, HBA 8, HBD 0, PSA 134.95, QED 0.19
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)ccc12
InChIKey: IICKECNLWYNOBG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 488.33, ALogP 5.79, HBA 8, HBD 1, PSA 145.95, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])ccc12
InChIKey: FTXMQPHDWHTNFI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 791.31, ALogP 10.02, HBA 12, HBD 0, PSA 221.23, QED 0.08
Compound (SMILES): O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c12
InChIKey: VOZDQJWZJFCFBF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 738.42, ALogP 8.42, HBA 13, HBD 1, PSA 241.46, QED 0.08
Compound (SMILES): O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc2)coc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc(O)c12
InChIKey: UPEVQRLSZSEGMB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 738.42, ALogP 8.42, HBA 13, HBD 1, PSA 241.46, QED 0.08
Compound (SMILES): O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12
InChIKey: LYFIIMCWBKDDHL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 807.31, ALogP 9.73, HBA 13, HBD 1, PSA 241.46, QED 0.08
Compound (SMILES): O=C1CC(c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c21
InChIKey: KNTLMZMLDZRGAX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 740.43, ALogP 8.35, HBA 13, HBD 1, PSA 237.55, QED 0.1
Compound (SMILES): O=C1CC(c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c21
InChIKey: PQQWNGBULDOTTM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 809.32, ALogP 9.66, HBA 13, HBD 1, PSA 237.55, QED 0.09
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccc(O)cc2)o1
InChIKey: SGGBXISODWGGIB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B by malachite green assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 385.4, ALogP 3.18, HBA 7, HBD 3, PSA 125.55, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1
InChIKey: CQPJKQYYYSQKRK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B by malachite green assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.43, ALogP 3.78, HBA 6, HBD 2, PSA 105.32, QED 0.62
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)o2)cc(OC)c1OC
InChIKey: HLLAHKPFVGWDDS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B by malachite green assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 459.48, ALogP 3.5, HBA 9, HBD 2, PSA 133.01, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: HUDPPXYJCFFMAE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B by malachite green assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.39, ALogP 3.3, HBA 4, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2cccc(OC[C@H](O)CO)c21
InChIKey: FDQOAYPVCNRLOI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2cccc(OC[C@@H](O)CO)c21
InChIKey: FDQOAYPVCNRLOI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): COc1cccc2c1C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: RCGRFQBYTXJAFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.35, ALogP 4.84, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: JPXQCELJKDYHOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 587.67, ALogP 6.03, HBA 8, HBD 2, PSA 89.13, QED 0.26
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OC[C@H]3COC(C)(C)O3)cc1C2=O
InChIKey: UBERNRJUAVCSQI-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 588.66, ALogP 6.85, HBA 8, HBD 2, PSA 95.12, QED 0.24
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OC[C@H](O)CO)cc1C2=O
InChIKey: GLOLBIFGVKLDSR-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 300 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.59, ALogP 5.05, HBA 8, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2cc(OCCN4CCOCC4)ccc2C3=O)ccc1F)c1ccccc1
InChIKey: UQTGMVHFXFRZGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 567.62, ALogP 5.66, HBA 7, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)OCc2c(OCCN4CCOCC4)cccc2C3=O)c1)c1ccccc1
InChIKey: XLABGTMYTYMBLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.62, ALogP 5.66, HBA 7, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2c(OCCN4CCOCC4)cccc2C3=O)c1)c1ccoc1
InChIKey: UDJDMIMJGVVRAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 51380 nM (pChEMBL 4.289999961853027)
Descriptors: MW 539.59, ALogP 5.11, HBA 8, HBD 2, PSA 102.27, QED 0.32
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2OC3)O1
InChIKey: GFKPZHKRBFHHHC-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2OC3)O1
InChIKey: GFKPZHKRBFHHHC-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: ZUZROFYIRFLJCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 444.53, ALogP 4.57, HBA 6, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: RPMAWYCVLRVCJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.52, ALogP 4.71, HBA 6, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): O=C1c2ccc(OCCC3CCOCC3)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: MKEKSNHYRJETIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 465.5, ALogP 6.03, HBA 5, HBD 1, PSA 56.79, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc2c(c1)COc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: SMVYKQCSLCHIDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 38080 nM (pChEMBL 4.420000076293945)
Descriptors: MW 424.45, ALogP 4.77, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: IZEQSVOZRAPWQM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 91190 nM (pChEMBL 4.039999961853027)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): CC1(C)OC[C@@H](CCOc2ccc3c(c2)COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: RFZKGCMGXZIBOV-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 481.5, ALogP 5.75, HBA 6, HBD 1, PSA 66.02, QED 0.48
Compound (SMILES): O=C1c2ccc(OC[C@@H](O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: IYOIQZJMNAMMKX-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 28190 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C1c2ccc(OCC[C@@H](O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: IGEIZXSGPWMAKF-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 37940 nM (pChEMBL 4.420000076293945)
Descriptors: MW 441.43, ALogP 3.95, HBA 6, HBD 3, PSA 88.02, QED 0.51
Compound (SMILES): COc1cccc2c1COc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: CTFSFDGNZGTSTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.35, ALogP 4.84, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1cccc2c1COc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: WBPVYZVWJSSXBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.39, ALogP 4.14, HBA 5, HBD 2, PSA 73.58, QED 0.7
Compound (SMILES): COc1cccc2c1COc1cc(Nc3ccc(F)cc3N)ccc1C2=O
InChIKey: DSOQXAWKLQXARN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.38, ALogP 4.28, HBA 5, HBD 2, PSA 73.58, QED 0.68
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OCCN3CCOCC3)cccc21
InChIKey: BTRKVIIVKMTVNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.48, ALogP 4.54, HBA 6, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1c(OCCN3CCOCC3)cccc1C2=O
InChIKey: PAIXLJSVFOZMJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.51, ALogP 3.99, HBA 7, HBD 2, PSA 86.05, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OCCC3CCOCC3)cccc21
InChIKey: VRBUKJQZWGXYLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.5, ALogP 6.03, HBA 5, HBD 1, PSA 56.79, QED 0.48
Compound (SMILES): Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N
InChIKey: GDESQZDNNPOGEO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CNCC(O)CO)c(O)[nH]c(=O)c1C#N
InChIKey: QEJXWZUSQAHDPG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CN(C)C)c(O)[nH]c(=O)c1C#N
InChIKey: KMGINBJHOIRXCS-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 207.23, ALogP 0.32, HBA 4, HBD 2, PSA 80.12, QED 0.73
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DHTNDMXCZIAPMX-ZDXOVATRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.62, ALogP 1.47, HBA 10, HBD 5, PSA 163.68, QED 0.28
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YESSHPYBMQKSJS-JRFVFWCSSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.68, ALogP 2.83, HBA 9, HBD 5, PSA 154.45, QED 0.21
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-ABZSKANCSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: IXJOUNOYAHCLFL-WGQQHEPDSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.64, ALogP 2.27, HBA 10, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3/C(=N/C#N)N(C)C)c1
InChIKey: MJGIIYBLRIBHES-BNCBEYCFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 336.44, ALogP 2.1, HBA 3, HBD 1, PSA 62.86, QED 0.34
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)c1
InChIKey: LODLLRMOQYZKNX-FVQHAEBGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.43, ALogP 1.66, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3c2ncccc2C#N)c1
InChIKey: QJYIQLHQBGFHDL-XVAYZXCPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.43, ALogP 3.18, HBA 4, HBD 1, PSA 60.15, QED 0.81
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@H](C#Cc1cccc(C)c1)C2
InChIKey: DYEYKXFSEARFGA-OSYLJGHBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 283.37, ALogP 3.36, HBA 2, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@@](C#Cc1cccc(C)c1)(OC)C2
InChIKey: HUGBWOVWIGKBLH-DZFIZOCASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 313.4, ALogP 3.12, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)c1)C2
InChIKey: SONLNLJEFBMKGV-VQFNDLOPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 299.37, ALogP 2.47, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1C[C@H]2COC[C@@H](C1)[C@]2(O)C#Cc1cccc(C)c1
InChIKey: CNGDFBATSBXHSU-ALXJQNPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.37, ALogP 1.42, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COC(=O)N1C[C@@H]2CC[C@H]1C[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: BEQCXQKGDIYXBS-BQFCYCMXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 299.37, ALogP 2.33, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1C[C@@H]2CCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
InChIKey: CIZDIEPYKQXGQG-SWQDIRLTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1ccccc1
InChIKey: FPBYQPBSPJYQJD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 274.32, ALogP 2.95, HBA 2, HBD 2, PSA 41.13, QED 0.83