lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2ccccc2)c2nc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: AYIWNIZQFUMBCE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 424.51, ALogP 4.91, HBA 9, HBD 0, PSA 74.68, QED 0.36
Compound (SMILES): CSc1nn2cc(-c3nc4c(N)cccc4o3)nc2s1
InChIKey: OUHLIKNUGLDDEP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 48.92 nM (pChEMBL 7.309999942779541)
Descriptors: MW 303.37, ALogP 2.9, HBA 8, HBD 1, PSA 82.24, QED 0.45
Compound (SMILES): COc1cc(OCc2ccccc2)c2nc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CXDBSYVQJLPZJE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 13.04 nM (pChEMBL 7.880000114440918)
Descriptors: MW 408.44, ALogP 4.2, HBA 9, HBD 0, PSA 83.91, QED 0.42
Compound (SMILES): Cc1cccc2oc(-c3cn4nc(C(C)(F)F)sc4n3)nc12
InChIKey: IYVNHTZZCSWXJD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 508.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.32, ALogP 4.02, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CC(F)(F)c1nn2cc(-c3nc4c([N+](=O)[O-])cccc4o3)nc2s1
InChIKey: GSQLGMGCBMEHOR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.29, ALogP 3.62, HBA 8, HBD 0, PSA 99.36, QED 0.41
Compound (SMILES): CC(F)(F)c1nn2cc(-c3nc4c(N)cccc4o3)nc2s1
InChIKey: ASBRMWLRGMBPFD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3482 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.31, ALogP 3.29, HBA 7, HBD 1, PSA 82.24, QED 0.57
Compound (SMILES): CSc1nn2cc(-c3nc4cc(Cl)ccc4o3)nc2s1
InChIKey: GIPPLZLQFIHSJG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 206.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 322.8, ALogP 3.97, HBA 7, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CSc1nn2cc(-c3nc4cc(F)ccc4o3)nc2s1
InChIKey: MIVWUUWJLFQSLF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 10.39 nM (pChEMBL 7.980000019073486)
Descriptors: MW 306.35, ALogP 3.46, HBA 7, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1nn2cc(-c3nc4cc(C)ccc4o3)nc2s1
InChIKey: WKCYXTJAFZUDBY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 27.89 nM (pChEMBL 7.550000190734863)
Descriptors: MW 286.32, ALogP 2.92, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CSc1nn2cc(-c3nc4c(C)cccc4o3)nc2s1
InChIKey: ISCMNXWNLZGBNE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 17.11 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.38, ALogP 3.63, HBA 7, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1nn2cc(-c3nc4c(C)cccc4o3)nc2s1
InChIKey: LIWMNSQIQQBDDH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.32, ALogP 2.92, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): COc1nn2cc(-c3nc4cc(Cl)ccc4o3)nc2s1
InChIKey: MHHVZFNGSHOMGU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 306.73, ALogP 3.26, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CCC(C)(C)c1ccc2oc(-c3cn4nc(SC)sc4n3)nc2c1
InChIKey: KSTGAOWRWUIRNJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.49, ALogP 5.01, HBA 7, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CSc1nn2cc(-c3nc4cc(C(C)(C)C)ccc4o3)nc2s1
InChIKey: XDBHNGANKIXTEV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 87.24 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.47, ALogP 4.62, HBA 7, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CSc1nn2cc(-c3nc4cc(C)c(C)cc4o3)nc2s1
InChIKey: SMHYGGWGPMBVAK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 19.66 nM (pChEMBL 7.710000038146973)
Descriptors: MW 316.41, ALogP 3.94, HBA 7, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): COc1nn2cc(-c3nc4cc(C(C)(C)C)ccc4o3)nc2s1
InChIKey: HWYZRSHNWNSZOF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 321.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 328.4, ALogP 3.91, HBA 7, HBD 0, PSA 65.45, QED 0.56
Compound (SMILES): COc1nn2cc(-c3nc4cc(F)ccc4o3)nc2s1
InChIKey: ZEWFIBZMELMBAI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.28, ALogP 2.75, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): COc1nn2cc(-c3nc4cc(C)c(C)cc4o3)nc2s1
InChIKey: QMVXXZNZOSLWBX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 38.85 nM (pChEMBL 7.409999847412109)
Descriptors: MW 300.34, ALogP 3.22, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CSc1nn2cc(-c3nc4cc(F)c(F)cc4o3)nc2s1
InChIKey: OUMFKQHOWVYQQG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 23.92 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.34, ALogP 3.6, HBA 7, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1nn2cc(-c3nc4cc(F)c(F)cc4o3)nc2s1
InChIKey: HGCWIIGNAMSNMU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 470.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 308.27, ALogP 2.89, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CSc1nn2cc(-c3nc4cc(OC(F)(F)F)ccc4o3)nc2s1
InChIKey: QLHYXVGEWVJOKS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.35, ALogP 4.22, HBA 8, HBD 0, PSA 65.45, QED 0.5
Compound (SMILES): COc1nn2cc(-c3nc4cc(OC(F)(F)F)ccc4o3)nc2s1
InChIKey: NQLLCWVSXSEKDD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.29, ALogP 3.51, HBA 8, HBD 0, PSA 74.68, QED 0.56
Compound (SMILES): COc1ccc2oc(-c3cn4nc(SC)sc4n3)nc2c1
InChIKey: OEXIRLFXRICLBG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.38, ALogP 3.33, HBA 8, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): COc1ccc2oc(-c3cn4nc(OC)sc4n3)nc2c1
InChIKey: SKAJPGXFVNNWBM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 302.32, ALogP 2.62, HBA 8, HBD 0, PSA 74.68, QED 0.58
Compound (SMILES): CSc1nn2cc(-c3nc4cccc(F)c4o3)nc2s1
InChIKey: XIYTZYHDVLNRIO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 48.81 nM (pChEMBL 7.309999942779541)
Descriptors: MW 306.35, ALogP 3.46, HBA 7, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1nn2cc(-c3nc4cccc(F)c4o3)nc2s1
InChIKey: IIDXTSVXASOBMQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 91.28 nM (pChEMBL 7.039999961853027)
Descriptors: MW 290.28, ALogP 2.75, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5cccnc5)cc4o3)nc2s1
InChIKey: RMALOGIGYXAWNK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 285.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.47, ALogP 4.29, HBA 9, HBD 0, PSA 78.34, QED 0.41
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5ccncc5)cc4o3)nc2s1
InChIKey: CGLYGCFHUHHKOP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 910.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.47, ALogP 4.29, HBA 9, HBD 0, PSA 78.34, QED 0.41
Compound (SMILES): CSc1nn2cc(-c3nc4c(O)cccc4o3)nc2s1
InChIKey: XDQKMIQNDCGJKD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 78.29 nM (pChEMBL 7.110000133514404)
Descriptors: MW 304.36, ALogP 3.03, HBA 8, HBD 1, PSA 76.45, QED 0.57
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5ccccc5)cccc4o3)nc2s1
InChIKey: QJTMKSHSKWCEJR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 224.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 394.48, ALogP 4.9, HBA 8, HBD 0, PSA 65.45, QED 0.4
Compound (SMILES): COc1cccc2oc(-c3cn4nc(SC)sc4n3)nc12
InChIKey: YXFRYICCIUOTNB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 13.62 nM (pChEMBL 7.869999885559082)
Descriptors: MW 318.38, ALogP 3.33, HBA 8, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5cccc(C#N)c5)cc4o3)nc2s1
InChIKey: UQRXBMONHOATLV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 620.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.49, ALogP 4.77, HBA 9, HBD 0, PSA 89.24, QED 0.38
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5ccccc5Cl)cc4o3)nc2s1
InChIKey: ORJPHNHQKVOHQR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 673.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.93, ALogP 5.55, HBA 8, HBD 0, PSA 65.45, QED 0.34
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5cc(F)cc(F)c5)cc4o3)nc2s1
InChIKey: FUYXYQWXVOYHBX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.46, ALogP 5.18, HBA 8, HBD 0, PSA 65.45, QED 0.36
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5ccc(C(F)(F)F)cc5)cc4o3)nc2s1
InChIKey: SSFCHPZVZMKFIH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 345.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.48, ALogP 5.92, HBA 8, HBD 0, PSA 65.45, QED 0.3
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5cccnc5)cccc4o3)nc2s1
InChIKey: RDNVVYVGPKHVIE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 571.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.47, ALogP 4.29, HBA 9, HBD 0, PSA 78.34, QED 0.41
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5ccc(C(F)(F)F)cc5)cccc4o3)nc2s1
InChIKey: ORFIGILQDCBZQH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 300.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.48, ALogP 5.92, HBA 8, HBD 0, PSA 65.45, QED 0.3
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5cccc(C#N)c5)cccc4o3)nc2s1
InChIKey: SDALNOPYOXNUAD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.49, ALogP 4.77, HBA 9, HBD 0, PSA 89.24, QED 0.38
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5ccc(Cl)cc5)cccc4o3)nc2s1
InChIKey: PZIQRRJTVWMQTG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 428.93, ALogP 5.55, HBA 8, HBD 0, PSA 65.45, QED 0.34
Compound (SMILES): CCOc1cccc2oc(-c3cn4nc(SC)sc4n3)nc12
InChIKey: INRGWZRYMAFGRF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 69.28 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.41, ALogP 3.72, HBA 8, HBD 0, PSA 65.45, QED 0.53
Compound (SMILES): CSc1nn2cc(-c3nc4c(OC(C)C)cccc4o3)nc2s1
InChIKey: VNOFYRNHPDZHDS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.44, ALogP 4.11, HBA 8, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): CCOc1ccc2nc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: WJODHCFPTGMYAX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.41, ALogP 3.72, HBA 8, HBD 0, PSA 65.45, QED 0.53
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OC(C)C)cc4o3)nc2s1
InChIKey: UICVKWOXKNTBEI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.44, ALogP 4.11, HBA 8, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): COCOc1ccc2nc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: LEZWCDSUJIOVND-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.41, ALogP 3.3, HBA 9, HBD 0, PSA 74.68, QED 0.4
Compound (SMILES): COCOc1cccc2oc(-c3cn4nc(SC)sc4n3)nc12
InChIKey: XMCAKDUETLBAEY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 39.52 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.41, ALogP 3.3, HBA 9, HBD 0, PSA 74.68, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YKFQQQJJZVUKPA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 9164 nM (pChEMBL 5.039999961853027)
Descriptors: MW 302.32, ALogP 2.62, HBA 8, HBD 0, PSA 74.68, QED 0.58
Compound (SMILES): COc1nn2cc(-c3nc4ccc(OCc5ccc(C(F)(F)F)cc5)cc4o3)nc2s1
InChIKey: RBZVSUIKKYXPBI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 81.01 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.41, ALogP 5.21, HBA 8, HBD 0, PSA 74.68, QED 0.37
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5ccccn5)cccc4o3)nc2s1
InChIKey: CSEAWEMPIOGMDC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 395.47, ALogP 4.29, HBA 9, HBD 0, PSA 78.34, QED 0.41
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5ccncc5)cccc4o3)nc2s1
InChIKey: HNZZMPVPPWNWBR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 784.6 nM (pChEMBL 6.110000133514404)
Descriptors: MW 395.47, ALogP 4.29, HBA 9, HBD 0, PSA 78.34, QED 0.41
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCCN5CCOCC5)cccc4o3)nc2s1
InChIKey: HTKWALKTNWYFFU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 417.52, ALogP 3.03, HBA 10, HBD 0, PSA 77.92, QED 0.44
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5ccc(Cl)cc5)cc4o3)nc2s1
InChIKey: JRCZGTMFDWONLL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 70.47 nM (pChEMBL 7.150000095367432)
Descriptors: MW 428.93, ALogP 5.55, HBA 8, HBD 0, PSA 65.45, QED 0.34
Compound (SMILES): COc1ccc(COc2ccc3nc(-c4cn5nc(SC)sc5n4)oc3c2)cc1
InChIKey: PDUDYBDGUFSLOA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 115.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 424.51, ALogP 4.91, HBA 9, HBD 0, PSA 74.68, QED 0.36
Compound (SMILES): CSc1nn2cc(-c3nc4c(OCc5cc(F)cc(F)c5)cccc4o3)nc2s1
InChIKey: ZDHCRJMUXDIMCI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 48.11 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.46, ALogP 5.18, HBA 8, HBD 0, PSA 65.45, QED 0.36
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: ZIPKYBLDVGFJAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.45, ALogP 3.1, HBA 8, HBD 1, PSA 83.64, QED 0.6
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC4CCC3C4)n2)cc1OC(F)F
InChIKey: XJXQQLNRJAJKHY-LKHYDERXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.47, ALogP 3.6, HBA 7, HBD 1, PSA 86.39, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(COC4)C3)n2)cc1OC(F)F
InChIKey: YYRNBHAIXRCPNW-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 446.46, ALogP 1.93, HBA 9, HBD 1, PSA 98.86, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: JHTISBJITZVGMM-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.48, ALogP 1.79, HBA 9, HBD 1, PSA 92.87, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CC(N5CCOCC5)C[C@@H]43)nc(C3CC3)n2)cc1OC(F)F
InChIKey: HEOCBNJLAWSCAR-XDSSIVLFSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 443.5, ALogP 3.42, HBA 7, HBD 1, PSA 86.39, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(CC3CC3(F)F)n2)cc1OC(F)F
InChIKey: BJUGWGXEIGYFGC-RAMGSTBQSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.39, ALogP 2.9, HBA 7, HBD 1, PSA 86.39, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CC[C@@H](F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: GKGJMXBHFZYAMP-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 485.46, ALogP 2.8, HBA 8, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CC[C@H](F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: GKGJMXBHFZYAMP-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 485.46, ALogP 2.8, HBA 8, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): CC1C(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1(F)F
InChIKey: LFUAMWIFIWKNLA-IZCZRFKMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 425.39, ALogP 3.07, HBA 7, HBD 1, PSA 86.39, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CCCC3)n2)cc1OC(F)F
InChIKey: DTCWPXRUMOQPPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.5, ALogP 2.9, HBA 8, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): CC1(C)CN(C2CN(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CCC(F)(F)C4)n3)C2)CCO1
InChIKey: WPTIZQMPUQSTOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 511.52, ALogP 2.87, HBA 9, HBD 1, PSA 92.87, QED 0.59
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCC(F)CC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: KNQUZIZUWQENIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 499.49, ALogP 3.19, HBA 8, HBD 1, PSA 83.64, QED 0.61
Compound (SMILES): CN(C)C1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(F)C3)n2)C1
InChIKey: VFYAGNVICJDOCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 441.43, ALogP 2.32, HBA 8, HBD 1, PSA 83.64, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: OCVPSGGOQNMJPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 467.47, ALogP 2.85, HBA 8, HBD 1, PSA 83.64, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCCC4=O)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: JGMRTJFEMYALHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 481.45, ALogP 2.38, HBA 8, HBD 1, PSA 100.71, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CC(F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: HDVUEDPKQGANAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 471.43, ALogP 2.41, HBA 8, HBD 1, PSA 83.64, QED 0.64
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4C(C3)C4(Cl)Cl)n2)cc1OC(F)F
InChIKey: CODOOMHJQTTXAQ-ZSVAQUKISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 485.32, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: APDMMQMEBCXKAE-ZFWWWQNUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.48, ALogP 2.23, HBA 9, HBD 1, PSA 92.87, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: HDOALZLERNSOGD-YVZMLIKISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 509.51, ALogP 2.62, HBA 9, HBD 1, PSA 92.87, QED 0.59
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CCC3)n2)cc1OC(F)F
InChIKey: MTTIUMACJQKCDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)(F)F
InChIKey: UALVMPMYOWAPAQ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.47, ALogP 2.09, HBA 9, HBD 1, PSA 92.87, QED 0.64
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)(F)F
InChIKey: BFZZVQCLACEKJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.46, ALogP 2.39, HBA 9, HBD 1, PSA 92.87, QED 0.62
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C34CCC(CC3)C4)n2)cc1OC(F)F
InChIKey: CJEWGPGJRJUQRF-SRRYMYLRSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 429.47, ALogP 3.53, HBA 7, HBD 1, PSA 86.39, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCCCC4=O)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: ZOFWSLGZHDMAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.48, ALogP 2.77, HBA 8, HBD 1, PSA 100.71, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc([C@H]3C[C@@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: UOEHNKYCGJGOBO-OTVXOJSOSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 482.48, ALogP 3.15, HBA 8, HBD 1, PSA 89.63, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc([C@H]3C[C@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: UOEHNKYCGJGOBO-CTYIDZIISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 482.48, ALogP 3.15, HBA 8, HBD 1, PSA 89.63, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C34CCC(CC3)CC4)n2)cc1OC(F)F
InChIKey: CZIZBDAZKMRDCJ-QLNBSQDASA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.5, ALogP 3.92, HBA 7, HBD 1, PSA 86.39, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OCC(F)(F)F
InChIKey: QQOACWVWYOYFLA-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.42, ALogP 2.88, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3CC4C(C3)C4(Cl)Cl)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: VEQVAYSBVUWDKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.29, ALogP 3.81, HBA 7, HBD 1, PSA 80.4, QED 0.5
Compound (SMILES): Nc1ncc(-c2cc(C3CC(O)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: YPUMXOKTUNNFAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 413.38, ALogP 2.81, HBA 7, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3(C(F)(F)F)CC3)n2)cc1OC(F)F
InChIKey: IYPHMLHIOKSFKR-QWRGUYRKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 443.38, ALogP 3.29, HBA 7, HBD 1, PSA 86.39, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC(F)(F)C3)n2)cc1OC(F)F
InChIKey: AXZGOZMFDLTWHR-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.39, ALogP 3.21, HBA 7, HBD 1, PSA 86.39, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: NNZMTXKSOFRQSW-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.574 nM (pChEMBL 9.239999771118164)
Descriptors: MW 503.45, ALogP 3.1, HBA 8, HBD 1, PSA 83.64, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: OHXZCIWQONERPB-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 406.46, ALogP 2.63, HBA 8, HBD 1, PSA 80.4, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)CC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: ANVLDHMSSIZJDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 517.48, ALogP 3.49, HBA 8, HBD 1, PSA 83.64, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CCC3C4)n2)cc1OC(F)F
InChIKey: LTKPJUFJYQVZAM-MOQPVCNJSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 430.46, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.77