lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C#N)ccc2C)cnn1-c1ccccc1
InChIKey: FTODTSYAAMJVFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.42, ALogP 4.26, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CCCc1c(C(=O)Nc2cc(O)ccc2C)cnn1-c1ccccc1
InChIKey: MBRDRSSDUHLWOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 335.41, ALogP 4.09, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CCCc1c(C(=O)Nc2cc(OCc3ccccc3)ccc2C)cnn1-c1ccccc1
InChIKey: XKEARLUELXEUQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)OC)ccc2C)cnn1-c1ccccc1
InChIKey: AFZHEBHUAJCFKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.44, ALogP 4.17, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)cnn1-c1ccccc1
InChIKey: RKKAYCXPRLGXNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.5, ALogP 3.79, HBA 5, HBD 1, PSA 81.06, QED 0.69
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1
InChIKey: ZKRSCBYEQQWNMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 363.42, ALogP 4.08, HBA 4, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccc(Cl)cc1
InChIKey: WFQPLJABSAELJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.99, ALogP 4.29, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1cccnc1
InChIKey: LHASLFVOQBHQCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 3.03, HBA 6, HBD 1, PSA 97.19, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1Cc1ccccc1
InChIKey: ZZGNHONXMCUDQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.57, ALogP 3.69, HBA 5, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1CC(C)C
InChIKey: HFGRAKDMNWVZMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.55, ALogP 3.3, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C)s2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: BOWCRFQTJJGHST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.52, ALogP 4.31, HBA 6, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): Cc1ccnc(Nc2cc(C3CCCN(C(=O)c4ccccc4)C3)nc(C)n2)c1
InChIKey: MVRFKJDYYPKRFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.49, ALogP 4.25, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): Cc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: FLOSXXAKVKYADW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.46, ALogP 4.96, HBA 5, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): Cc1nc(Nc2cc(C(C)C)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: ROSFWOBLBMDAEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.54, ALogP 5.07, HBA 5, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): Cc1nc(Nc2cc(C3CC3)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: GQHCEFMDGMWZFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.53, ALogP 4.82, HBA 5, HBD 1, PSA 71.01, QED 0.65
Compound (SMILES): Cc1nc(Nc2cc(C#N)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: BLBAMJMJBNCHSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.47, ALogP 3.82, HBA 6, HBD 1, PSA 94.8, QED 0.72
Compound (SMILES): COc1ccnc(Nc2cc(C3CCCN(C(=O)c4ccccc4)C3)nc(C)n2)c1
InChIKey: SUZLQCNSEYYNFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 80.24, QED 0.69
Compound (SMILES): FC(F)(F)c1ccnc(Nc2cc(C3CCCNC3)nc(N3CCCC3)n2)c1
InChIKey: ZJTFBJWIKGEKQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.43, ALogP 3.7, HBA 6, HBD 2, PSA 65.97, QED 0.83
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCCNC3)n2)C1
InChIKey: SKVWGAYKWDVXNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.41, ALogP 3.95, HBA 6, HBD 2, PSA 65.97, QED 0.72
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNCC3)n2)C1
InChIKey: LXJPOSRRJBJZRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.41, ALogP 3.95, HBA 6, HBD 2, PSA 65.97, QED 0.72
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCOCC3)n2)C1
InChIKey: FBTGAWKEJSISFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.39, ALogP 4.37, HBA 6, HBD 1, PSA 63.17, QED 0.73
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIKey: JAXBPMVTQNGQOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.45, ALogP 4.21, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIKey: OTWFDDLIAWFRHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 469.46, ALogP 4.81, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIKey: HCDVOAGDQONFDT-UHFFFAOYSA-N
Target: Developmentally-regulated GTP-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y295
Assay: Inhibition of DRG1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.47, ALogP 3.66, HBA 6, HBD 1, PSA 85.15, QED 0.8
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: HINMBDRVCLOXLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 385.42, ALogP 3.83, HBA 6, HBD 1, PSA 74.07, QED 0.86
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3(C#N)CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: XWCUFVJABJEBOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.43, ALogP 3.51, HBA 7, HBD 1, PSA 97.86, QED 0.82
Compound (SMILES): CC(C)(C#N)c1cc(Nc2cc(C#N)ccn2)nc(N2CCC(F)(F)C2)c1
InChIKey: OZCJURDLKWBQAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.39, ALogP 3.74, HBA 6, HBD 1, PSA 88.63, QED 0.88
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(C#N)ccn2)nc(N2CCC(F)(F)C2)c1
InChIKey: KSRDBIJRCOLMNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.38, ALogP 3.16, HBA 6, HBD 2, PSA 85.07, QED 0.87
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CN(C4COC4)C3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: WNGHVWGFYUFTLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 412.44, ALogP 2.74, HBA 7, HBD 1, PSA 77.31, QED 0.81
Compound (SMILES): COC1CN(c2cc(C3CCN(C4COC4)CC3)cc(Nc3cc(C#N)ccn3)n2)C1
InChIKey: DLCJUPPKXMYZCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.52, ALogP 2.51, HBA 8, HBD 1, PSA 86.54, QED 0.76
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC3)n2)c1
InChIKey: LRIIFYKTGXAZMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.49, ALogP 2.88, HBA 7, HBD 1, PSA 77.31, QED 0.84
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(OC3CCC3)n2)c1
InChIKey: SYJRRKLEZAGNOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 405.5, ALogP 3.6, HBA 7, HBD 1, PSA 83.3, QED 0.79
Compound (SMILES): Cc1cc(C2CCN(C3COC3)CC2)cc(Nc2cc(C#N)ccn2)n1
InChIKey: LNGNXKRWIDCEAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.44, ALogP 2.98, HBA 6, HBD 1, PSA 74.07, QED 0.91
Compound (SMILES): CCc1cc(C2CCN(C3COC3)CC2)cc(Nc2cc(C#N)ccn2)n1
InChIKey: JUWMQAMEXATQIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.47, ALogP 3.23, HBA 6, HBD 1, PSA 74.07, QED 0.88
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(C3CC3)n2)c1
InChIKey: ZWBJERDJEJXJAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.48, ALogP 3.55, HBA 6, HBD 1, PSA 74.07, QED 0.86
Compound (SMILES): C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: WVOMGQLDVCJODR-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 317.4, ALogP 3.73, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): C[C@@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: WVOMGQLDVCJODR-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.4, ALogP 3.73, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIKey: JZYGFRYCZUEFLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 68.6, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCC4)c23)c1
InChIKey: WRCUUITXMHZHGJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 289.34, ALogP 3.1, HBA 4, HBD 1, PSA 68.6, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC4)c23)c1
InChIKey: RKFQALUUIOAQIO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 275.32, ALogP 2.71, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): CN(C)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: JLOZHIGASXYVKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 263.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.6, QED 0.77
Compound (SMILES): CCN(CC)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: CHQSECXFXGQREC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.36, ALogP 3.34, HBA 4, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): CN1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1
InChIKey: RLIGGKLNYVSPOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 318.38, ALogP 2.25, HBA 5, HBD 1, PSA 71.84, QED 0.78
Compound (SMILES): COC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: XDLWXDDVQIGMJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.4, ALogP 3.11, HBA 5, HBD 1, PSA 77.83, QED 0.8
Compound (SMILES): COC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1
InChIKey: AIBHMWUNRKKSLW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 333.4, ALogP 3.11, HBA 5, HBD 1, PSA 77.83, QED 0.8
Compound (SMILES): COCC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: SGDNLMNAWOAVJR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.42, ALogP 3.36, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1
InChIKey: MUOUHNBOXJIELS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: QZZMUIJVVAGHJA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 310.36, ALogP 2.47, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: ONFLVQULIQDDSN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.78, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1F
InChIKey: YIDVVQGSCVWPGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)ccc1F
InChIKey: NCPFGJIHYSOYQU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cc(F)cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: DPSODUPPQCCZIT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)n1
InChIKey: YISDXRANPXBQIV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 90.72, QED 0.78
Compound (SMILES): N#Cc1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)ccn1
InChIKey: CSYVVEIDKHVZOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 90.72, QED 0.78
Compound (SMILES): N#Cc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: YLFBWTUSJZRALQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 2243 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 90.72, QED 0.78
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIKey: ABPMTNUZKFZRKL-DYLHXGEVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): CC(C)C[B-]1(O)OCc2cc([C@@H](O)C[NH2+]C(C)(C)C)ccc2O1
InChIKey: WZFYFHBOHCIEOC-BUSXIPJBSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in Hartley guinea pig tracheal ring assessed as bronchorelaxation activity against histamine-induced contraction
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 323.24
Compound (SMILES): Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cn1
InChIKey: VNWKCLDQBNSJJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 284.32, ALogP 1.19, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): Cn1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)n1
InChIKey: CZDNODODMNYBAC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.32, ALogP 1.19, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): Cc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: QPWYSUWXPGZSOH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.35, ALogP 2.16, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): c1cnc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cn1
InChIKey: OMEDIADEGKRFFF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 282.31, ALogP 1.25, HBA 6, HBD 1, PSA 79.82, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: PFFIEMXZEROLOA-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: PFFIEMXZEROLOA-LBPRGKRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(C#N)C4)c23)c1
InChIKey: YDRMVAPJCHICGE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.35, ALogP 2.23, HBA 6, HBD 1, PSA 101.62, QED 0.77
Compound (SMILES): N#CCC1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: OVLGSAZYDZSQMN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.38, ALogP 2.62, HBA 6, HBD 1, PSA 101.62, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(c5ccno5)C4)c23)c1
InChIKey: NERVYHZAYISIMC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 372.39, ALogP 3.06, HBA 7, HBD 1, PSA 103.86, QED 0.59
Compound (SMILES): Cc1noc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)n1
InChIKey: YSXZVUXTUVKHPF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): Cc1nc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1
InChIKey: SAOVTENLRUIQAM-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): Cc1nc([C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1
InChIKey: SAOVTENLRUIQAM-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC5CCOC5C4)c23)c1
InChIKey: GQERVRMWWVZZDB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 331.38, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC5COCC5C4)c23)c1
InChIKey: PUDGRYROTGFBGN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 331.38, ALogP 2.58, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): O=C1CNCC2=C1C(c1ccccc1F)c1c[nH]nc1N2
InChIKey: ITULOGMVDYUWCK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.29, ALogP 1.53, HBA 4, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1cn[nH]c1N2
InChIKey: XQCCXUSQVVZKFO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.47, ALogP 4.59, HBA 6, HBD 3, PSA 99.6, QED 0.46
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1n[nH]cc1N2
InChIKey: BFDRBYBDPMFTDL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 4.59, HBA 6, HBD 3, PSA 99.6, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]nc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BKWFRCMLASXCHW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 475.53, ALogP 4.77, HBA 8, HBD 3, PSA 125.9, QED 0.35
Compound (SMILES): NC(=O)c1[nH]nc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BUBSIGLWDXBWLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.49, ALogP 3.69, HBA 7, HBD 4, PSA 142.69, QED 0.37
Compound (SMILES): Nc1nc(O)c2c(n1)NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: AXDULFHLWXTKOX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.49, ALogP 3.95, HBA 9, HBD 4, PSA 142.95, QED 0.37
Compound (SMILES): COC(=O)c1csc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BCSHETJKMWOYNN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.57, ALogP 5.72, HBA 8, HBD 2, PSA 97.22, QED 0.36
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2
InChIKey: TYGGXVLXMOVTBS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.48, ALogP 5.2, HBA 5, HBD 3, PSA 86.71, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: QNOOVTZVMOOSAW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.54, ALogP 5.38, HBA 7, HBD 3, PSA 113.01, QED 0.33
Compound (SMILES): COC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: RQNRFNOSAPOJTQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.52, ALogP 4.99, HBA 7, HBD 3, PSA 113.01, QED 0.37
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]c(C(=O)O)c1N2
InChIKey: WRNRMZJJSTUZHL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.49, ALogP 4.9, HBA 6, HBD 4, PSA 124.01, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1.Cl.O
InChIKey: NLJHGKLCSVZNRM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.53, ALogP 3.8, HBA 8, HBD 4, PSA 125.04, QED 0.32
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(F)ccc3[nH]2)o1
InChIKey: BPCDCTRGBDOCQS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.53, ALogP 5.52, HBA 7, HBD 3, PSA 113.01, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccc(F)c3[nH]2)o1
InChIKey: DQXCRLJTGIDAES-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.53, ALogP 5.52, HBA 7, HBD 3, PSA 113.01, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)cc(F)cc3[nH]2)o1
InChIKey: GNSDDKAAHUFOKJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.52, ALogP 5.65, HBA 7, HBD 3, PSA 113.01, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(F)c(F)cc3[nH]2)o1
InChIKey: AQQRFOITUMWTQP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.52, ALogP 5.65, HBA 7, HBD 3, PSA 113.01, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccc(F)c(F)c3[nH]2)o1
InChIKey: HIJNIPAQZUMXON-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.52, ALogP 5.65, HBA 7, HBD 3, PSA 113.01, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)c(F)c(F)cc3[nH]2)o1
InChIKey: RFCYJLIYROYRBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.51, ALogP 5.79, HBA 7, HBD 3, PSA 113.01, QED 0.22
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccc(Cl)c3[nH]2)o1
InChIKey: KNOIFPSQNXJZDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.99, ALogP 6.03, HBA 7, HBD 3, PSA 113.01, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)ccc3[nH]2)o1
InChIKey: FGUXNPZAGDXHPG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.99, ALogP 6.03, HBA 7, HBD 3, PSA 113.01, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccnc3[nH]2)o1
InChIKey: OTYSGQZTYQYLDD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.53, ALogP 4.77, HBA 8, HBD 3, PSA 125.9, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(O)cccc3[nH]2)o1
InChIKey: KPFKBJLOCNHHJC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.54, ALogP 5.08, HBA 8, HBD 4, PSA 133.24, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(N)cccc3[nH]2)o1
InChIKey: XACWBNSEGIFUIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.56, ALogP 4.96, HBA 8, HBD 4, PSA 139.03, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(CC)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: CPFWYOIIPHITHV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.58, ALogP 4.53, HBA 8, HBD 3, PSA 116.25, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)CN)C1)[C@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1.Cl
InChIKey: JNCWYNONXJVKGY-ZMBIFBSDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.58, ALogP 2.99, HBA 9, HBD 4, PSA 159.34, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)CN)C1)[C@H]2c1ccc(Sc2nc3c(F)cccc3[nH]2)o1.Cl
InChIKey: QRENOMHBKZBFOX-VEIFNGETSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.57, ALogP 3.13, HBA 9, HBD 4, PSA 159.34, QED 0.26
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)C2c1ccc(Sc2nc3cccc(Cl)c3[nH]2)o1
InChIKey: WFNBONVEEIGNAM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 509.98, ALogP 4.45, HBA 8, HBD 4, PSA 125.04, QED 0.29
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)C2c1ccc(Sc2nc3c(F)cccc3[nH]2)o1
InChIKey: MCNLSPGHMDHVBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.52, ALogP 3.93, HBA 8, HBD 4, PSA 125.04, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: PIXOXZZUVRNOQK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.6, ALogP 6.01, HBA 7, HBD 3, PSA 113.01, QED 0.29
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)OC(C)(C)C)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: VKVBESYYODLWDZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.65, ALogP 5.44, HBA 9, HBD 3, PSA 142.55, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(Cc3ccccc3)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: NYZJWCNLQGNIQE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.66, ALogP 5.71, HBA 8, HBD 3, PSA 116.25, QED 0.22
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)s1
InChIKey: GQZRBFUHQLILSJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.61, ALogP 5.84, HBA 7, HBD 3, PSA 99.87, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cnc(Sc2nc3ccccc3[nH]2)s1
InChIKey: UQHJVWSJYLZFGI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 5.24, HBA 8, HBD 3, PSA 112.76, QED 0.33