lovingscience/chembl-v37-raw-activities huggingface dataset:
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 human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 1579 nM (pChEMBL 5.800000190734863)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 7687 nM (pChEMBL 5.110000133514404)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 5223 nM (pChEMBL 5.28000020980835)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 2082 nM (pChEMBL 5.679999828338623)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 4514 nM (pChEMBL 5.340000152587891)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 6599 nM (pChEMBL 5.179999828338623)
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)c2nc(-c3ccccc3)c[nH]2)CC1
InChIKey: TWAXLYHFTMDLNJ-BVSLBCMMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cccc(-c3ccccc3)n2)CC1
InChIKey: PEJSSECCFFKYKM-WHJHLYOLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 30207 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.57, ALogP 4.91, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)ccn2)CC1
InChIKey: SXSVRFOIMBZCKK-WHJHLYOLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.57, ALogP 4.91, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cncc(-c3ccccc3)c2)CC1
InChIKey: YBGBRIXNKBFHTK-WHJHLYOLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.57, ALogP 4.91, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2ccnc(-c3ccccc3)c2)CC1
InChIKey: HWVLCVGYIKXLFV-WHJHLYOLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 413.57, ALogP 4.91, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc[n+]2[O-])CC1
InChIKey: NXEYNAAKFFNCRJ-QMJFYHBOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.56, ALogP 4.15, HBA 3, HBD 2, PSA 82.06, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)c[n+]([O-])c2)CC1
InChIKey: JBVVZJAPIKQYBO-WHJHLYOLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 429.56, ALogP 4.15, HBA 3, HBD 2, PSA 82.06, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc[n+]([O-])c(-c3ccccc3)c2)CC1
InChIKey: FRQKUXISBPGYQH-QMJFYHBOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.56, ALogP 4.15, HBA 3, HBD 2, PSA 82.06, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nccc(-c3ccccc3)n2)CC1
InChIKey: RXDGECARKHPONY-SSPYTLHUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 11423 nM (pChEMBL 4.940000057220459)
Descriptors: MW 414.55, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)ncn2)CC1
InChIKey: VTBCNSSPKIHZTL-DUNBPCILSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.55, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cccc(-c3ccccc3)c2)CC1
InChIKey: UZJPLAPSOZLDOT-KSWCRKJXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.58, ALogP 5.52, HBA 2, HBD 2, PSA 55.12, QED 0.54
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c(Cl)[nH]2)CC1
InChIKey: OGAXGTPSKDMTRK-JBACZVJFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.99, ALogP 4.9, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)c(F)cn2)CC1
InChIKey: YXHVOGRHBUAPOT-BOVDQACMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 431.56, ALogP 5.05, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1
InChIKey: ZDZHQCPPWPPGFU-VIQNHZKISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 448.01, ALogP 5.57, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc(N)n2)CC1
InChIKey: VRUVSLJUGFXLIF-VIQNHZKISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.58, ALogP 4.5, HBA 4, HBD 3, PSA 94.03, QED 0.52
Compound (SMILES): CNc1cc(-c2ccccc2)cc(C(Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)n1
InChIKey: KOHQQCBQBXPBCE-QMJFYHBOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.61, ALogP 4.96, HBA 4, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc(O)n2)CC1
InChIKey: VDDXMEYXTVXPSD-VIQNHZKISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 429.56, ALogP 4.62, HBA 4, HBD 3, PSA 88.24, QED 0.51
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)n1
InChIKey: FFOGSUWDJVETFB-QMJFYHBOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 443.59, ALogP 4.92, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): Cn1c(C(Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)cc(-c2ccccc2)cc1=O
InChIKey: IRKWCSMQYPFVMA-QMJFYHBOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 443.59, ALogP 4.22, HBA 4, HBD 2, PSA 77.12, QED 0.57
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c[nH]2)CC1
InChIKey: BDDIYOZEFHAGOC-SPEDKVCISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 457.58, ALogP 3.7, HBA 5, HBD 5, PSA 138.5, QED 0.29
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1
InChIKey: MTOHZLQRJLDZLR-YOQWSDCESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 467.62, ALogP 4.98, HBA 4, HBD 4, PSA 109.82, QED 0.31
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1
InChIKey: MTOHZLQRJLDZLR-WOVHNISZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.62, ALogP 4.98, HBA 4, HBD 4, PSA 109.82, QED 0.31
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1
InChIKey: MTOHZLQRJLDZLR-IPVFLDMMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.62, ALogP 4.98, HBA 4, HBD 4, PSA 109.82, QED 0.31
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIKey: ABPMTNUZKFZRKL-NMUBWLRRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 12610 nM (pChEMBL 4.89900016784668)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIKey: ABPMTNUZKFZRKL-XMERXJNXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)cc(=O)[nH]2)CC1
InChIKey: ZJHQLCFLDXDEGP-MEQCVUQCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.6, ALogP 3.67, HBA 5, HBD 5, PSA 142.68, QED 0.27
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: EC50 <= 280 nM (pChEMBL 6.552999973297119)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
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 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins
Measurement: IC50 = 1199 nM (pChEMBL 5.920000076293945)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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: 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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCOCC4)c23)c1
InChIKey: QKKGNTJMMJFQKS-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC5(COC5)C4)c23)c1
InChIKey: GREDXZCLOSCXST-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 = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 317.35, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.78
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 3694 nM (pChEMBL 5.429999828338623)
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 full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method
Measurement: IC50 = 3363 nM (pChEMBL 5.46999979019165)
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: 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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 284.29, ALogP 1.53, HBA 4, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): O=C1CNCC2=C1C(c1cccc(Oc3cc(Cl)cc(Cl)c3)c1)c1c[nH]nc1N2
InChIKey: RIUHYXHQUSQJED-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.29, ALogP 4.49, HBA 5, HBD 3, PSA 79.04, QED 0.57
Compound (SMILES): O=C1CNCC2=C1C(c1cccc(Oc3ccccc3)c1)c1c[nH]nc1N2
InChIKey: PKHAVOMUYFFXON-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 = 5082 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.4, ALogP 3.19, HBA 5, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): O=C1CNCC2=C1C(c1cccc(Oc3ccc(Cl)cc3)c1)c1c[nH]nc1N2
InChIKey: IGTFGOXLYWHNEB-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 = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.85, ALogP 3.84, HBA 5, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): COc1ccc(Oc2cccc(C3C4=C(CNCC4=O)Nc4n[nH]cc43)c2)cc1
InChIKey: YNULELVUDUIQRP-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 = 6288 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.43, ALogP 3.19, HBA 6, HBD 3, PSA 88.27, QED 0.64
Compound (SMILES): O=C1CNCC2=C1C(c1cccc(Oc3ccc(Cl)c(Cl)c3)c1)c1c[nH]nc1N2
InChIKey: LMVFPPYKASLLDY-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.29, ALogP 4.49, HBA 5, HBD 3, PSA 79.04, QED 0.57
Compound (SMILES): O=C1CNCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]nc1N2
InChIKey: FPRSZUZWWRQQEI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 404.46, ALogP 3.01, HBA 7, HBD 4, PSA 111.63, QED 0.42
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1cn[nH]c1N2
InChIKey: XQCCXUSQVVZKFO-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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 500 nM (pChEMBL 6.300000190734863)
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 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 = 33 nM (pChEMBL 7.480000019073486)
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 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 = 19 nM (pChEMBL 7.71999979019165)
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 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 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 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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 127 nM (pChEMBL 6.900000095367432)
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 > 500 nM (pChEMBL 6.301000118255615)
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 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 = 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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 11 nM (pChEMBL 7.960000038146973)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 4 nM (pChEMBL 8.399999618530273)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 7 nM (pChEMBL 8.149999618530273)
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 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 = 7 nM (pChEMBL 8.149999618530273)
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 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 = 7 nM (pChEMBL 8.149999618530273)
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 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 = 10 nM (pChEMBL 8)
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 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 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 = 25 nM (pChEMBL 7.599999904632568)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 4 nM (pChEMBL 8.399999618530273)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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 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 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 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 = 17 nM (pChEMBL 7.769999980926514)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 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 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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.61, ALogP 5.84, HBA 7, HBD 3, PSA 99.87, QED 0.3