lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(Oc4ccccc4)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MWNZPAWKWLJPRQ-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 = 568 nM (pChEMBL 6.25)
Descriptors: MW 605.67, ALogP 8.17, HBA 10, HBD 0, PSA 89.48, QED 0.15
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(F)cc3C(F)(F)F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PWRAMAYAQDMLHU-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 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 599.56, ALogP 7.54, HBA 9, HBD 0, PSA 80.25, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QFRSNWYWDRQFSR-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 = 54.98 nM (pChEMBL 7.260000228881836)
Descriptors: MW 527.6, ALogP 6.69, HBA 9, HBD 0, PSA 80.25, QED 0.21
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6cccc(C)c6)c5)c(Cc5ccccc5)c(OC)cc4o3)nc2s1
InChIKey: BSKLEBNVAWSGRT-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 = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 617.73, ALogP 8.28, HBA 9, HBD 0, PSA 80.25, QED 0.14
Compound (SMILES): COc1cc(OCc2cccc(OCc3c(OC)cccc3OC)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DPZJYVSZIZMFAH-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 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 573.63, ALogP 6.4, HBA 11, HBD 0, PSA 98.71, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(OC)c(OC)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BIBWGQDEMXFPFS-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 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 573.63, ALogP 6.4, HBA 11, HBD 0, PSA 98.71, QED 0.17
Compound (SMILES): COc1cc(COc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)cc(OC)c1
InChIKey: STHLADKNXLSNJU-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 573.63, ALogP 6.4, HBA 11, HBD 0, PSA 98.71, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(I)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FQGNFHSSYXJQLL-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 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 639.47, ALogP 6.98, HBA 9, HBD 0, PSA 80.25, QED 0.16
Compound (SMILES): COc1ccc(COc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)cc1
InChIKey: WPWCDKMVDREQIS-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 = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 543.6, ALogP 6.39, HBA 10, HBD 0, PSA 89.48, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(C(C)(C)C)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VVVDSKLPVDVREO-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 = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 569.68, ALogP 7.68, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(OC(F)(F)F)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XAADOUYRQHUEIF-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 = 615.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 597.57, ALogP 7.28, HBA 10, HBD 0, PSA 89.48, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(F)cc(OCc4ccccc4)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GYIRWPIWKOWZJG-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 = 38.32 nM (pChEMBL 7.420000076293945)
Descriptors: MW 637.69, ALogP 8.1, HBA 10, HBD 0, PSA 89.48, QED 0.13
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(C(F)(F)F)ccc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NBPAFFMOZTYXFB-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 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 595.6, ALogP 7.71, HBA 9, HBD 0, PSA 80.25, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(NC(=O)c4ccccc4)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BCLGUHYTSHSHIW-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 632.7, ALogP 7.63, HBA 10, HBD 1, PSA 109.35, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccnc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DCEGXQNBIBSCRN-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 = 66.22 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.56, ALogP 5.77, HBA 10, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(OCc3csc(C)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QJNCXIUQHXCQMN-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 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.62, ALogP 6.14, HBA 11, HBD 0, PSA 93.14, QED 0.22
Compound (SMILES): COc1cc(OCc2cc(OCc3ccccc3)cc(C(F)(F)F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KTGNSYVQVHIJEA-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 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 581.57, ALogP 7.4, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1cc(Cl)cc(COc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)c1
InChIKey: MURLSUQZSKSZTB-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 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 578.05, ALogP 7.04, HBA 10, HBD 0, PSA 89.48, QED 0.17
Compound (SMILES): COc1cc(OCc2cc(Cl)cc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: TWFCSFYSICGVHW-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 = 150.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.02, ALogP 7.03, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1cc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc(OCc2ccccc2)c1
InChIKey: LJFQIXPSHDRYEK-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 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 543.6, ALogP 6.39, HBA 10, HBD 0, PSA 89.48, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(Cl)sc4n3)oc2c1
InChIKey: GOLYJPWTDHRAQI-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 = 544.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 517.99, ALogP 7.02, HBA 8, HBD 0, PSA 71.02, QED 0.22
Compound (SMILES): CSc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cccc4o3)nc2s1
InChIKey: VAMRPHWNSLZIRF-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 = 39.38 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.62, ALogP 7.08, HBA 8, HBD 0, PSA 61.79, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: QWTRHHBZNJLDKD-SFHVURJKSA-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 = 462.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 529.59, ALogP 7.4, HBA 8, HBD 0, PSA 71.02, QED 0.19
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2oc(-c3cn4nc(OC)sc4n3)cc2c1
InChIKey: LKXWOVBEIUVLEV-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 = 3711 nM (pChEMBL 5.429999828338623)
Descriptors: MW 513.58, ALogP 6.38, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(O)cc4o3)nc2s1
InChIKey: BQMUKADQEJFADT-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 = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.55, ALogP 6.08, HBA 9, HBD 1, PSA 91.25, QED 0.27
Compound (SMILES): CCc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XTQGKWAISIDWSD-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 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.6, ALogP 6.93, HBA 8, HBD 0, PSA 71.02, QED 0.21
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(NC(C)=O)cc4o3)nc2s1
InChIKey: KMSOPUWARIAXGO-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 = 72.48 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.6, ALogP 6.33, HBA 9, HBD 1, PSA 100.12, QED 0.23
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cccc4o3)nc2s1
InChIKey: DVMQNHCRRFFQBR-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.55, ALogP 6.37, HBA 8, HBD 0, PSA 71.02, QED 0.25
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(Cl)cc4o3)nc2s1
InChIKey: VRIFNZPYWWAZIP-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 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 517.99, ALogP 7.02, HBA 8, HBD 0, PSA 71.02, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OC)c(Cl)c4o3)nc2s1
InChIKey: YCGJFVQLZVVCRF-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 = 512.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 548.02, ALogP 7.03, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OC(F)F)cc4o3)nc2s1
InChIKey: AOAFUAKDZXMMKP-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 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 549.56, ALogP 6.97, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(C#N)cc4o3)nc2s1
InChIKey: KNURGPAACDSHAC-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 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.56, ALogP 6.24, HBA 9, HBD 0, PSA 94.81, QED 0.24
Compound (SMILES): C#Cc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UOWUZEZXGLBQMT-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 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 507.57, ALogP 6.35, HBA 8, HBD 0, PSA 71.02, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OS(=O)(=O)C(F)(F)F)cc4o3)nc2s1
InChIKey: ZNHDCOPPLPIXTO-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 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.61, ALogP 6.6, HBA 11, HBD 0, PSA 114.39, QED 0.12
Compound (SMILES): CSc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OS(=O)(=O)C(F)(F)F)cc4o3)nc2s1
InChIKey: JRLOAACCOYKHGW-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 = 51.08 nM (pChEMBL 7.289999961853027)
Descriptors: MW 647.68, ALogP 7.31, HBA 11, HBD 0, PSA 105.16, QED 0.09
Compound (SMILES): CSc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(O)cc4o3)nc2s1
InChIKey: SQRUZLYKGCYERU-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 = 24.49 nM (pChEMBL 7.610000133514404)
Descriptors: MW 515.62, ALogP 6.79, HBA 9, HBD 1, PSA 82.02, QED 0.22
Compound (SMILES): CC(F)(F)c1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OS(=O)(=O)C(F)(F)F)cc4o3)nc2s1
InChIKey: DMJCQZDLSARVMI-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 = 698.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 665.62, ALogP 7.7, HBA 10, HBD 0, PSA 105.16, QED 0.08
Compound (SMILES): CCOc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: SDNGUZMUCZCGLC-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.67, ALogP 7.48, HBA 9, HBD 0, PSA 71.02, QED 0.17
Compound (SMILES): CSc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OC(F)F)cc4o3)nc2s1
InChIKey: OKRVSYQYBMZHSY-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 = 21.44 nM (pChEMBL 7.670000076293945)
Descriptors: MW 565.62, ALogP 7.69, HBA 9, HBD 0, PSA 71.02, QED 0.16
Compound (SMILES): CSc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OC=O)cc4o3)nc2s1
InChIKey: NHBCJUPBELHIDE-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 = 12.39 nM (pChEMBL 7.909999847412109)
Descriptors: MW 543.63, ALogP 6.62, HBA 10, HBD 0, PSA 88.09, QED 0.14
Compound (SMILES): CCOc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VKVJBFIBBZLENN-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 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 527.6, ALogP 6.77, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(F)cc4o3)nc2s1
InChIKey: INSHERYKKGMBAR-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 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 501.54, ALogP 6.51, HBA 8, HBD 0, PSA 71.02, QED 0.24
Compound (SMILES): COc1nn2cc(-c3cc4c(F)cc(OCc5cccc(OCc6ccccc6)c5)cc4o3)nc2s1
InChIKey: IGDFEXPNGBSLKF-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 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 501.54, ALogP 6.51, HBA 8, HBD 0, PSA 71.02, QED 0.24
Compound (SMILES): CN(Cc1ccc2c(ccn2C)c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OMJNLBIAVLETDA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 525.63, ALogP 5.77, HBA 6, HBD 2, PSA 86.01, QED 0.28
Compound (SMILES): CN(Cc1cccc2ncccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JRAQQMZZROMPKJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.61, ALogP 5.83, HBA 6, HBD 2, PSA 93.97, QED 0.28
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OIPNSXJGLDPDND-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.61, ALogP 5.83, HBA 6, HBD 2, PSA 93.97, QED 0.28
Compound (SMILES): CN(Cc1cccc2cccnc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: NKALGTAJEXCELE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.61, ALogP 5.83, HBA 6, HBD 2, PSA 93.97, QED 0.28
Compound (SMILES): CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BHYSODJEJIAONF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 556.56, ALogP 6.18, HBA 6, HBD 2, PSA 90.31, QED 0.27
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AGIRAUWGTYSFEY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.6, ALogP 5.22, HBA 7, HBD 2, PSA 106.86, QED 0.3
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: MVSNAEHXRYEEBC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.59, ALogP 5.29, HBA 6, HBD 2, PSA 90.31, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AQYCZRREYUPUEK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.47, ALogP 3.71, HBA 5, HBD 2, PSA 81.08, QED 0.69
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AQYMYSJJYJRJCY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.63, ALogP 6.43, HBA 5, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JYKGYSZDDPXLIP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.63, ALogP 6.43, HBA 5, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccsc3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
InChIKey: DJJXLVHDVQWCDQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.04, ALogP 5.94, HBA 6, HBD 2, PSA 90.31, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccsc2)c2ccc(C(=O)N(C)C)cc2)c(O)cc1O
InChIKey: QVCWCOWQNKHDIK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.5, ALogP 4.02, HBA 5, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccsc2)c2ccc(C(=O)N(C)Cc3ccc4nccnc4c3)cc2)c(O)cc1O
InChIKey: OGYXPABYKBFOIQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.63, ALogP 5.53, HBA 7, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccsc3)C(=O)c3cc(C)c(O)cc3O)cc2)cc1
InChIKey: QNOXUVONQQBEAY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.62, ALogP 5.6, HBA 6, HBD 2, PSA 90.31, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XOAALTSMCYUDGT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.71, ALogP 5.86, HBA 7, HBD 3, PSA 119.83, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCCC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VJMIAPUUVMFMLC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.7, ALogP 5.55, HBA 7, HBD 2, PSA 111.04, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GUZKHCVDPAAYFG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.71, ALogP 4.22, HBA 8, HBD 3, PSA 123.07, QED 0.26
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WGJMLQXVMJDTEY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.72, ALogP 4.31, HBA 8, HBD 2, PSA 114.28, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KHWHZLYCFONFBB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.67, ALogP 4.4, HBA 8, HBD 2, PSA 120.27, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)N(C)CCO)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GDYHUYSWUZTJDK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.66, ALogP 3.99, HBA 8, HBD 3, PSA 131.27, QED 0.29
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4O)cc3)c(C)c2)CC1
InChIKey: SVPDKOMJVPQMSN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.73, ALogP 4.23, HBA 8, HBD 2, PSA 131.35, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SGRGQOHGSQPUKI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 599.68, ALogP 5.8, HBA 7, HBD 2, PSA 111.04, QED 0.28
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZXNDROWPNSGMLM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 571.63, ALogP 5.02, HBA 7, HBD 2, PSA 111.04, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ASNHGQMNVMLEPL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.7, ALogP 5.25, HBA 8, HBD 3, PSA 132.72, QED 0.21
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(N(Cc4ccsc4)C(=O)c4cc(Cl)c(O)cc4O)cc3)cc2)CC1
InChIKey: MEBHIMHZFCVKID-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 626.16, ALogP 5.18, HBA 7, HBD 2, PSA 118.46, QED 0.29
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccc(N(Cc4ccsc4)C(=O)c4cc(Cl)c(O)cc4O)cc3)cc2)CC1
InChIKey: WDTTVXPLOSQFLL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 598.15, ALogP 5.26, HBA 7, HBD 2, PSA 101.39, QED 0.3
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)cc1
InChIKey: LSQYRMKKKCATAK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 611.17, ALogP 6.87, HBA 7, HBD 3, PSA 106.94, QED 0.17
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1
InChIKey: NLBKVSLVHOSWSG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 605.14, ALogP 6.81, HBA 6, HBD 3, PSA 106.94, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(N(Cc3ccsc3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
InChIKey: FQUFTTBWQKZSSG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.01, ALogP 4.97, HBA 6, HBD 3, PSA 120.93, QED 0.34
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PEWBRCLRUHYJSB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 585.1, ALogP 5.35, HBA 7, HBD 2, PSA 107.38, QED 0.3
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1
InChIKey: DBIIWTFQIDNGDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 606.12, ALogP 6.2, HBA 7, HBD 3, PSA 119.83, QED 0.18
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)cc1
InChIKey: FCTLEOONFRGMAD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 606.12, ALogP 6.2, HBA 7, HBD 3, PSA 119.83, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: YTHZYTZTWHGKMK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 626.18, ALogP 6.57, HBA 8, HBD 3, PSA 119.83, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: DRQRKIMSCOIOQO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 620.15, ALogP 6.51, HBA 7, HBD 3, PSA 119.83, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: HJCYHYZYHRDVBU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 621.14, ALogP 5.9, HBA 8, HBD 3, PSA 132.72, QED 0.19
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YXJFLGRJTJJJMC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.94, ALogP 5.43, HBA 6, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1
InChIKey: DREXUYNNNRVBIP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 4.9, HBA 7, HBD 3, PSA 98.58, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: XHCLHFNNUMGFIK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.55, ALogP 5.92, HBA 6, HBD 2, PSA 86.55, QED 0.33
Compound (SMILES): Cc1sc2ncnc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4O)cc3)c2c1C
InChIKey: SKODUBGHJZNXHT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.61, ALogP 6.29, HBA 7, HBD 2, PSA 86.55, QED 0.3
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccnc3ccccc23)cc1
InChIKey: XYGHHZCXUXXYFE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.54, ALogP 6.22, HBA 5, HBD 2, PSA 73.66, QED 0.33
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: RWIFWYPFSRRJKN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 5.62, HBA 6, HBD 2, PSA 86.55, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccncc2C(F)(F)F)cc1
InChIKey: AGGJAZPFZZCCQM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.47, ALogP 6.09, HBA 5, HBD 2, PSA 73.66, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ncnc3ccsc23)cc1
InChIKey: SURYGTMSZUSBKO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 5.68, HBA 7, HBD 2, PSA 86.55, QED 0.35
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(Cl)nc3c2COCC3)cc1
InChIKey: SLDAEKWDMUZZGN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.97, ALogP 5.19, HBA 7, HBD 2, PSA 95.78, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)cnc1OC
InChIKey: RTNKXVDKAHEIJG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 5.09, HBA 7, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1
InChIKey: MEMSLBVNUDXDKQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP 4.47, HBA 7, HBD 2, PSA 95.78, QED 0.47