lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2oc(-c3cn4nc(SC)sc4n3)cc12
InChIKey: QWZDRWSAROIBOR-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 = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.4, ALogP 3.93, HBA 7, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): CCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIKey: MPJRMCGVWRYIEE-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 = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 313.38, ALogP 4.17, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COc1cccc2cc(-c3cn4nc(SC)sc4n3)oc12
InChIKey: SMMCDRCLYCFZHL-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 = 9436 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.4, ALogP 3.93, HBA 7, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): COc1ccc2oc(-c3cn4nc(SC)sc4n3)cc2c1
InChIKey: DMDTUQYUPJRAHP-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 317.4, ALogP 3.93, HBA 7, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): CSc1nn2cc(-c3cc4ccccc4s3)nc2s1
InChIKey: GUXJIEKUFXRBQP-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 303.44, ALogP 4.39, HBA 6, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: RXUGLMZEZHKTHX-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 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 317.4, ALogP 3.93, HBA 7, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): CSc1nn2cc(-c3cc4ccc(C)cc4o3)nc2s1
InChIKey: PCWYVKVOKAZCLO-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 = 22.13 nM (pChEMBL 7.659999847412109)
Descriptors: MW 301.4, ALogP 4.23, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CSc1nn2cc(-c3cc4cccc(C)c4o3)nc2s1
InChIKey: VBVNGQQCFQVGHE-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 = 8756 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.4, ALogP 4.23, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CSc1nn2cc(-c3cc4cccc(Cl)c4o3)nc2s1
InChIKey: DQJZCQNMETXRFK-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 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 321.81, ALogP 4.58, HBA 6, HBD 0, PSA 43.33, QED 0.51
Compound (SMILES): COc1ccc2oc(-c3cn4nc(SC)sc4n3)c(C)c2c1
InChIKey: UHQLYYXLXPPIEK-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 = 695.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.42, ALogP 4.24, HBA 7, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): COc1ccc2c(C)c(-c3cn4nc(SC)sc4n3)oc2c1OC
InChIKey: OPAUFFNFVKFSRL-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 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 361.45, ALogP 4.25, HBA 8, HBD 0, PSA 61.79, QED 0.51
Compound (SMILES): CCOc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: YXXQBTWPEKGLFG-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 285.33, ALogP 3.6, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): CCOc1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: IARIMLIGGWWDOG-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 302.38, ALogP 3.47, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCOc1cccc2cc(-c3cn4nc(OC)sc4n3)oc12
InChIKey: ZJJDOXGFWIZNEM-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 315.35, ALogP 3.61, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1nn2cc(-c3oc4c(OC)c(OC)ccc4c3C)nc2s1
InChIKey: NXPOPEZUYQJBQC-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 345.38, ALogP 3.54, HBA 8, HBD 0, PSA 71.02, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3cc4cccc(OC)c4o3)nc2s1
InChIKey: KUMAMLWGLKXTCA-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 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 299.36, ALogP 3.78, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): CCc1nn2cc(-c3nc4cc(F)c(F)cc4o3)nc2s1
InChIKey: DWZYYEXOUOADDD-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 306.3, ALogP 3.44, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OC)cc4o3)nc2s1
InChIKey: REBCEXYTZFUBOG-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 300.34, ALogP 3.17, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(Cl)cc4o3)nc2s1
InChIKey: JIODPTDXJDKLHH-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 = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 304.76, ALogP 3.81, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): Cc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: RAMARXZSROCBOX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 255.3, ALogP 3.51, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CCc1nn2cc(-c3nc4c(C)cccc4o3)nc2s1
InChIKey: HOIJVISZDSMKSL-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 = 462.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 284.34, ALogP 3.47, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCc1nn2cc(-c3nc4c(OC)cccc4o3)nc2s1
InChIKey: XLIWRHKSEHGUKT-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 = 91.12 nM (pChEMBL 7.039999961853027)
Descriptors: MW 300.34, ALogP 3.17, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCc1nn2cc(-c3nc4cc(Cl)ccc4o3)nc2s1
InChIKey: UOFZSIOVLCIXSP-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 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 304.76, ALogP 3.81, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3nc4cc(C)c(C)cc4o3)nc2s1
InChIKey: XPEYRZCKLFDBHD-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 = 565.4 nM (pChEMBL 6.25)
Descriptors: MW 298.37, ALogP 3.78, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: JWRYKEJGGVXJKQ-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 = 67.98 nM (pChEMBL 7.170000076293945)
Descriptors: MW 269.33, ALogP 3.77, HBA 5, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3nc4cc(F)ccc4o3)nc2s1
InChIKey: CBWZZWMXGYTTBD-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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 288.31, ALogP 3.3, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCCOc1ccc2nc(-c3cn4nc(CC)sc4n3)oc2c1
InChIKey: ASXTXRFEDVOSJU-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 = 393.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.4, ALogP 3.95, HBA 7, HBD 0, PSA 65.45, QED 0.55
Compound (SMILES): CCc1nn2cc(-c3cc4cccc(OCC#N)c4o3)nc2s1
InChIKey: MXCWEESLTXBUDU-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 = 149.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 324.37, ALogP 3.67, HBA 7, HBD 0, PSA 76.35, QED 0.57
Compound (SMILES): CCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIKey: OIKBSWIUEKWSHG-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 = 600.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.41, ALogP 4.56, HBA 6, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): CCc1nn2cc(-c3nc4cc(C(C)(C)C)ccc4o3)nc2s1
InChIKey: FQXHDOWTAIGNMD-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 326.43, ALogP 4.46, HBA 6, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CCc1nn2cc(-c3nc4cc(C)cc(C)c4o3)nc2s1
InChIKey: RBPMHVCJTURHNS-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 = 564.8 nM (pChEMBL 6.25)
Descriptors: MW 298.37, ALogP 3.78, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3cc4cccc(O)c4o3)nc2s1
InChIKey: VBFCUDINXBXWES-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 = 288.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 285.33, ALogP 3.47, HBA 6, HBD 1, PSA 63.56, QED 0.61
Compound (SMILES): CCOC(=O)CCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIKey: XPQCTFQDFVGKDO-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 = 623.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.47, ALogP 4.49, HBA 8, HBD 0, PSA 78.86, QED 0.32
Compound (SMILES): CCc1nn2cc(-c3cc4cc(OC)ccc4o3)nc2s1
InChIKey: OUDBQWNIWQZBKI-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 299.36, ALogP 3.78, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): CCOC(=O)COc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIKey: FMRMYCBDSQCVIB-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 = 587.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.42, ALogP 3.71, HBA 8, HBD 0, PSA 78.86, QED 0.48
Compound (SMILES): c1ccc2oc(-c3cn4nc(C5CC5)sc4n3)cc2c1
InChIKey: UMBFSHNHFNUWGS-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 = 200.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.34, ALogP 4.08, HBA 5, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CCCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIKey: FDQAFEIGEVFLCQ-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 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.44, ALogP 4.95, HBA 6, HBD 0, PSA 52.56, QED 0.47
Compound (SMILES): CCOC(=O)CCCCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIKey: CUAVFYFSPYDLOY-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 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 427.53, ALogP 5.27, HBA 8, HBD 0, PSA 78.86, QED 0.25
Compound (SMILES): CCc1nn2cc(-c3cc4cccc(OCCCC#N)c4o3)nc2s1
InChIKey: QUQJXHRICLUFRF-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 = 2624 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.42, ALogP 4.45, HBA 7, HBD 0, PSA 76.35, QED 0.48
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCc5ccccc5)cc4o3)nc2s1
InChIKey: IPAQEFRAOCUSLL-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 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 376.44, ALogP 4.74, HBA 7, HBD 0, PSA 65.45, QED 0.44
Compound (SMILES): Brc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: YLZBDEHOJSKJMY-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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 320.17, ALogP 3.97, HBA 5, HBD 0, PSA 43.33, QED 0.53
Compound (SMILES): CNc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: DSLQDUONJPGHKF-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 = 407.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 270.32, ALogP 3.25, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CSc1nn2cc(-c3cc4cccc(OC(F)(F)F)c4o3)nc2s1
InChIKey: ZORWETNBHKLOOG-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 = 399.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.37, ALogP 4.82, HBA 7, HBD 0, PSA 52.56, QED 0.48
Compound (SMILES): COc1ccc2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OGTVJUJVGNUXDB-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 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(C)c(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XZXVHPZLMKCMFU-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 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 345.38, ALogP 3.54, HBA 8, HBD 0, PSA 71.02, QED 0.56
Compound (SMILES): COc1cc(OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PLCWVGJJGZTGER-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCC5CC5)cc4o3)nc2s1
InChIKey: DDVKWQJCNUIQJE-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 = 681.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.41, ALogP 3.95, HBA 7, HBD 0, PSA 65.45, QED 0.55
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OC5CCC5)cc4o3)nc2s1
InChIKey: XSPBIHLCIZNJAV-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 = 293.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.41, ALogP 4.09, HBA 7, HBD 0, PSA 65.45, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCC5CCCCC5)cc4o3)nc2s1
InChIKey: UDPUVHUKNNJYLV-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 = 3401 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.49, ALogP 5.12, HBA 7, HBD 0, PSA 65.45, QED 0.48
Compound (SMILES): CC1CN(C2COC2)CCN1c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: AWTFAOXNHFJJDM-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 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): CCc1cc([C@H]2[C@@H]3CN(CCO)C[C@@H]32)cc(-c2cnc(N)c(OC(F)F)c2)n1
InChIKey: OIZZBDQDKACUGT-HWWDLCQESA-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 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 390.43, ALogP 2.53, HBA 6, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): Cc1cnc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)s1
InChIKey: UXQXXYINRRGDKZ-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 408.53, ALogP 4.11, HBA 8, HBD 1, PSA 90.05, QED 0.66
Compound (SMILES): CCc1cc([C@@H]2[C@@H]3CN(CCO)C[C@@H]32)cc(-c2cnc(N)c(OC(F)F)c2)n1
InChIKey: OIZZBDQDKACUGT-JLVBRIDZSA-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 > 321.27 nM (pChEMBL 6.493000030517578)
Descriptors: MW 390.43, ALogP 2.53, HBA 6, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: YKBKBTTXTREFTA-HNNXBMFYSA-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 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.45, ALogP 2.67, HBA 7, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(C(F)F)C3)n2)cc1OC(F)F
InChIKey: UMZORFDSAJWNJC-OLPBLLBXSA-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 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 454.43, ALogP 2.79, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(C(F)F)C3)n2)cc1OC(F)F
InChIKey: YCPFDUWNECSHTL-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.4, ALogP 2.4, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): CCOC1(C)CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1
InChIKey: GUJYDNLEIWUQGB-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 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.48, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CCC2)n1
InChIKey: BABLLHFCEWJSLV-UOIKSKOESA-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 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 432.48, ALogP 2.22, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(C3CN(C4CCOC4)C3)cc(C3CC3)n2)cc1OC(F)F
InChIKey: GCMFPBPZKOSOPK-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 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.45, ALogP 3.39, HBA 6, HBD 1, PSA 73.5, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H](F)[C@@H](F)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: LTPMWXGCIQDFIB-PHIMTYICSA-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 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 398.36, ALogP 2.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC3)n2)cc1C(F)(F)F
InChIKey: GXRGMNJBJSKYNQ-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.39, ALogP 2.33, HBA 7, HBD 1, PSA 80.4, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H](F)C3)n2)cc1C(F)(F)F
InChIKey: XLPCQSWKFGJOLL-AVGNSLFASA-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 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.4, ALogP 2.67, HBA 7, HBD 1, PSA 80.4, QED 0.76
Compound (SMILES): CCc1cc([C@H]2[C@@H]3CN(C4COC4)C[C@@H]32)cc(-c2cnc(N)c(OC(F)F)c2)n1
InChIKey: WDSSPOXIVGJUEN-MNZLEMJZSA-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 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 402.45, ALogP 2.93, HBA 6, HBD 1, PSA 73.5, QED 0.8
Compound (SMILES): CC1(O)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C1
InChIKey: CJKBZXUEHCVQCB-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.4, ALogP 2.56, HBA 7, HBD 2, PSA 97.39, QED 0.83
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CCC(C)(O)C2)n1
InChIKey: LXHIXLMMWQDNTH-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 365.38, ALogP 2.25, HBA 7, HBD 2, PSA 97.39, QED 0.84
Compound (SMILES): COC1(C)CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C1
InChIKey: WYRUVUMMJVXGGF-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.4, ALogP 2.82, HBA 7, HBD 1, PSA 86.39, QED 0.83
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC(C)(OC)C2)n1
InChIKey: QIROXJISGBCKAU-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 365.38, ALogP 2.51, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: FCRJGTOWVSNGET-UOIKSKOESA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.46, ALogP 1.98, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3(F)F)n2)cc1OC(F)F
InChIKey: QUSVORHNBLUKAM-QRHSGQBVSA-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.36, ALogP 2.82, HBA 7, HBD 1, PSA 86.39, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc(N3CC[C@@H](F)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: ULCAZIRACOSOTN-LLVKDONJSA-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 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 365.36, ALogP 3.15, HBA 6, HBD 1, PSA 77.16, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3CC[C@H](F)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: ULCAZIRACOSOTN-NSHDSACASA-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 = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 365.36, ALogP 3.15, HBA 6, HBD 1, PSA 77.16, QED 0.88
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)c1
InChIKey: QHXLYAZIBJQWKJ-IGOJGBNBSA-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 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 416.47, ALogP 3.5, HBA 6, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: KFPXMNAVNHHASM-CFLSSUJWSA-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 436.44, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CC(c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1)C(F)(F)F
InChIKey: PYXHIRZXKJLYAA-CSUXEGHOSA-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 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.37, ALogP 3.37, HBA 7, HBD 1, PSA 86.39, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3CC[C@@H](F)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: GKQUYHAAHGDOPU-LLVKDONJSA-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 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.37, ALogP 2.48, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc(N3CC[C@H](F)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: GKQUYHAAHGDOPU-NSHDSACASA-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 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 380.37, ALogP 2.48, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1Oc1ccccn1
InChIKey: OILNGWQTSARRMJ-HOTGVXAUSA-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 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.46, ALogP 3.16, HBA 8, HBD 1, PSA 99.28, QED 0.69
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(Oc3ccccn3)c2)nc(C2CC2)n1
InChIKey: MAUOOSGYYNQGLX-CYGODWOOSA-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 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.54, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.56
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: SKMKJBYBPYBDMN-VXGBXAGGSA-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 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CCCC3)n2)cc1OC(F)F
InChIKey: JGYWXOQRAOYMIO-CHWSQXEVSA-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 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.42, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: HMQRRSCMHZQDPF-CCAROEGRSA-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 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.43, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CC4CC3C4)n2)cn1
InChIKey: IMVBBDWWVCRGQC-CCAROEGRSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.41, ALogP 1.09, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: DPZBFFFFALCALG-YNEHKIRRSA-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 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 422.41, ALogP 2.25, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: CPVPPNQGLSYXOE-VXGBXAGGSA-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 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.39, ALogP 1.91, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3F)n2)cc1OC(F)F
InChIKey: HUSJMLCNDKZUPC-JYBOHDQNSA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.37, ALogP 2.53, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(CC(F)(F)F)n2)cc1OC(F)F
InChIKey: MYJMEJHYYZIJIE-UWVGGRQHSA-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 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.34, ALogP 2.8, HBA 7, HBD 1, PSA 86.39, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: AWYCLIYOAYDLSH-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 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.45, ALogP 2.12, HBA 8, HBD 1, PSA 89.63, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)cc(C3CC3)n2)cc1OC(F)F
InChIKey: XNNSGHVOSWPIHF-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 417.46, ALogP 2.73, HBA 7, HBD 1, PSA 76.74, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1Cc1ccccn1
InChIKey: GMSVMNSOQOGYKK-OALUTQOASA-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 400.49, ALogP 2.96, HBA 7, HBD 1, PSA 90.05, QED 0.7
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H](Oc4ccccc4)C3)n2)cn1
InChIKey: GLGYOBAGODVMMF-WDSOQIARSA-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.5, ALogP 2.15, HBA 9, HBD 1, PSA 102.52, QED 0.65