lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc(Cl)c1
InChIKey: RFRMSUZLMLQGTD-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.23, ALogP 5.04, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc(Cl)cc1
InChIKey: YYQWBMIKUAVKRX-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.23, ALogP 5.04, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc2c(c1)OCO2
InChIKey: QQPHKXKJFBTHEY-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.8, ALogP 4.12, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccs1
InChIKey: GWWQVXHMDZUFQO-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.82, ALogP 4.45, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cc2ccccc2o1
InChIKey: BEZIUNQNPVKLCW-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.81, ALogP 5.14, HBA 5, HBD 1, PSA 60.18, QED 0.55
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc(C(C)=O)s1
InChIKey: WGJRSLPGYFHMTG-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.85, ALogP 4.65, HBA 6, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1csc2ccccc12
InChIKey: PUBKEEBKWUQSAA-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.88, ALogP 5.61, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cc2ccccc2s1
InChIKey: MGTJZYVWWIVNTR-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.88, ALogP 5.61, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc(C(N)=O)c1
InChIKey: JWCWRVUTDSCQFM-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.81, ALogP 3.49, HBA 5, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc2[nH]ccc12
InChIKey: ZJZLZZNFSZDXAZ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 352.83, ALogP 4.87, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cncc2ccccc12
InChIKey: DYWZPAHYUUQFQY-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.84, ALogP 4.94, HBA 5, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc2ncccc12
InChIKey: FJYJYJNZBBGFGP-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.84, ALogP 4.94, HBA 5, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cnc2ccccc2c1
InChIKey: UZIOTRKYFLTIFA-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.84, ALogP 4.94, HBA 5, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cn[nH]c1
InChIKey: PPPAEPSEZSLSDG-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.75, ALogP 3.11, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cnn(C)c1
InChIKey: KAEAWKSCTJUQDA-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 317.78, ALogP 3.12, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc2c(ccn2C)c1
InChIKey: LGAORATVXHGMLU-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.85, ALogP 4.88, HBA 5, HBD 1, PSA 51.97, QED 0.56
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc2occc(=O)c2c1
InChIKey: MVQZOCIHSJQUGJ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.82, ALogP 4.5, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIKey: ZRSJURIJKPFLHO-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 499.02, ALogP 4.84, HBA 8, HBD 1, PSA 92.71, QED 0.53
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1ccccc1-c1ccccc1
InChIKey: BENZNLSRLJWDCV-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.89, ALogP 6.06, HBA 4, HBD 1, PSA 47.04, QED 0.45
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc(C(=O)NCc2ccco2)c1
InChIKey: LTLXKZAGIDEQHZ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.9, ALogP 4.91, HBA 6, HBD 2, PSA 89.28, QED 0.43
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: KZLYCNYJPYWLBY-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.94, ALogP 5.32, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cnn(Cc2ccccc2)c1
InChIKey: FKLJRHZYXHWGDQ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.88, ALogP 4.64, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): CCNc1nc2cc(Cl)c(CC(=O)CCC(=O)O)cc2nc1NCC
InChIKey: XUOCVWWPNCQCCQ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.83, ALogP 3.12, HBA 6, HBD 3, PSA 104.21, QED 0.63
Compound (SMILES): CCNc1nc2cc(C#CCCO)c(Cl)cc2nc1NCCCN1CCN(C)CC1
InChIKey: CWHPMIIHEWOBLH-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.98, ALogP 2.5, HBA 7, HBD 3, PSA 76.55, QED 0.44
Compound (SMILES): CN1CCN(CCNc2nc3cc(Cl)c(C#CCCO)cc3nc2NCCN2CCN(C)CC2)CC1
InChIKey: KZISLSUCJLREIN-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 515.11, ALogP 1.34, HBA 9, HBD 3, PSA 83.03, QED 0.43
Compound (SMILES): CCNc1nc2cc(C#CCCO)c(Cl)cc2nc1NCCN1CCN(C)CC1
InChIKey: BVVIVNFPHUPXGD-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.96, ALogP 2.11, HBA 7, HBD 3, PSA 76.55, QED 0.6
Compound (SMILES): CCNc1nc2cc(Cl)c(-c3noc(CCO)n3)cc2nc1NCC
InChIKey: KTTKFJZGKWJHRB-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.82, ALogP 2.73, HBA 8, HBD 3, PSA 108.99, QED 0.59
Compound (SMILES): CCNc1nc2cc(Cl)c(NC(=O)CCO)cc2nc1NCC
InChIKey: SZCGZRDHUVDEBB-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.81, ALogP 2.47, HBA 6, HBD 4, PSA 99.17, QED 0.62
Compound (SMILES): CCNc1nc2cc(C#CCCO)c(Cl)cc2nc1Cl
InChIKey: GEAYKKFFKYBSAT-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 310.18, ALogP 3.1, HBA 4, HBD 2, PSA 58.04, QED 0.86
Compound (SMILES): CCNc1nc2cc(C#CCCO)c(Cl)cc2nc1C#CCCO
InChIKey: AMBKOSADBRJUPZ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 343.81, ALogP 2.18, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): CN1CCN(CCNc2nc3cc(Cl)c(C#N)cc3nc2-c2ccccn2)CC1
InChIKey: GFSFISOMXQWEHI-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.91, ALogP 2.88, HBA 7, HBD 1, PSA 80.97, QED 0.7
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CC(C)O)cc2nc1NCC
InChIKey: YYEDANHRJFBDAV-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 318.81, ALogP 2.88, HBA 5, HBD 3, PSA 70.07, QED 0.76
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CC(C)(C)O)cc2nc1NCC
InChIKey: LRNKBNHCFUOSAN-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.84, ALogP 3.27, HBA 5, HBD 3, PSA 70.07, QED 0.75
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CC(C)(O)CC)cc2nc1NCC
InChIKey: AHZGLDLHCFTEAR-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 346.86, ALogP 3.66, HBA 5, HBD 3, PSA 70.07, QED 0.72
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCOC)cc2nc1NCC
InChIKey: BLOMBLBZLBKOFC-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 318.81, ALogP 3.14, HBA 5, HBD 2, PSA 59.07, QED 0.83
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCCCO)cc2nc1NCC
InChIKey: VHGGTYBKZCHNQF-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.86, ALogP 3.66, HBA 5, HBD 3, PSA 70.07, QED 0.53
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCOC(=O)CC)cc2nc1NCC
InChIKey: HKMHJEGQVBTJOL-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 360.85, ALogP 3.45, HBA 6, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): CCCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIKey: DDGJCGDECRNQPI-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.86, ALogP 4.69, HBA 4, HBD 2, PSA 49.84, QED 0.6
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCCC#N)cc2nc1NCC
InChIKey: LQDXRQFKYROSJR-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 341.85, ALogP 4.19, HBA 5, HBD 2, PSA 73.63, QED 0.61
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCC#N)cc2nc1NCC
InChIKey: SJIXZYOHBXBQEL-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 327.82, ALogP 3.8, HBA 5, HBD 2, PSA 73.63, QED 0.65
Compound (SMILES): CCNc1nc2cc(Cl)c(C#Cc3cccc(O)c3)cc2nc1NCC
InChIKey: GALOTNOHKGIWHK-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.85, ALogP 4.25, HBA 5, HBD 3, PSA 70.07, QED 0.6
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCO)cc2nc1NCC
InChIKey: OPGIVAZUAZPSHX-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 304.78, ALogP 2.49, HBA 5, HBD 3, PSA 70.07, QED 0.76
Compound (SMILES): CCCC(O)C#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIKey: AAKXFDVJGJKKBA-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.86, ALogP 3.66, HBA 5, HBD 3, PSA 70.07, QED 0.7
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCOCCO)cc2nc1NCC
InChIKey: MNTQIPYBDWTXPT-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.83, ALogP 2.51, HBA 6, HBD 3, PSA 79.3, QED 0.53
Compound (SMILES): CCNc1nc2cc(Cl)c(C#Cc3ccoc3)cc2nc1NCC
InChIKey: UMWARTKVFBVFBG-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 340.81, ALogP 4.14, HBA 5, HBD 2, PSA 62.98, QED 0.7
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CC(=O)OC)cc2nc1NCC
InChIKey: NQISNXZCPGPCRB-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.79, ALogP 2.67, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CC(N)=O)cc2nc1NCC
InChIKey: MWLYMAOSULTRKG-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 317.78, ALogP 1.98, HBA 5, HBD 3, PSA 92.93, QED 0.75
Compound (SMILES): CCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIKey: VFWFBABMVCRBOG-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.81, ALogP 3.91, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCNC(N)=O)cc2nc1NCC
InChIKey: WCHTXJYTMDNRFS-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.82, ALogP 2.17, HBA 5, HBD 4, PSA 104.96, QED 0.62
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc2ccccc12
InChIKey: UCKWJWXEQSMEBE-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.85, ALogP 5.54, HBA 4, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): CCNc1nc2cc(Cl)c(CC(=O)CCC(=O)OC)cc2nc1NCC
InChIKey: DZMGVLPRBNFFRZ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.86, ALogP 3.21, HBA 7, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): CCOc1nn2cc(-c3cc4c(OCc5cccc(OCc6ccccc6)c5)cc(OC)cc4o3)nc2s1
InChIKey: RMKOWXZOLLEIQR-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 = 3083 nM (pChEMBL 5.510000228881836)
Descriptors: MW 527.6, ALogP 6.77, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(Cl)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FYOHFTRPVZHMRG-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 548.02, ALogP 7.03, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1cc(OCc2cc(F)cc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GEVFOTARRFCBQP-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 = 85.66 nM (pChEMBL 7.070000171661377)
Descriptors: MW 531.57, ALogP 6.52, HBA 9, HBD 0, PSA 80.25, QED 0.21
Compound (SMILES): COc1cc(OCc2ccc(OC)c(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UCXXUPIMNLLOEK-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 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 543.6, ALogP 6.39, HBA 10, HBD 0, PSA 89.48, QED 0.2
Compound (SMILES): COc1cc(OCc2ccc(C)c(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OGPRTQLFFOFDTN-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 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 527.6, ALogP 6.69, HBA 9, HBD 0, PSA 80.25, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(OC)c3OC)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IVEFFCDPAKTWFI-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 = 10.53 nM (pChEMBL 7.980000019073486)
Descriptors: MW 573.63, ALogP 6.4, HBA 11, HBD 0, PSA 98.71, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(Br)cc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JJGZTXHONZKDJW-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 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 610.46, ALogP 7.28, HBA 9, HBD 0, PSA 80.25, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OC(=O)c3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AVGNLNSDBHOSKZ-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 = 33.33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 527.56, ALogP 6.02, HBA 10, HBD 0, PSA 97.32, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(F)cc(C(F)(F)F)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QYYVFDDEESQZBH-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 = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.56, ALogP 7.54, HBA 9, HBD 0, PSA 80.25, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(OCc4ccccc4)c(OC)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HLUVZRLOMGSNCY-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 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 649.73, ALogP 7.97, HBA 11, HBD 0, PSA 98.71, QED 0.12
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(C(F)(F)F)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NXJRNLXFFABWQC-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 = 95.63 nM (pChEMBL 7.019999980926514)
Descriptors: MW 581.57, ALogP 7.4, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(OC)c(C)c3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MQJOQQVGTKOVCP-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 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 571.66, ALogP 7, HBA 10, HBD 0, PSA 89.48, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3Br)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MJDWCYJXTMFPOC-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 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 592.47, ALogP 7.14, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(OC)c(OC)c3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZCXMFSYIFFIZJT-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 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 608.07, ALogP 7.05, HBA 11, HBD 0, PSA 98.71, QED 0.15
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PWXCCIYJWAFKOH-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 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 548.02, ALogP 7.03, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MGTJDNAAQJGFSM-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 = 38.32 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.6, ALogP 6.69, HBA 9, HBD 0, PSA 80.25, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3CCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VVDNOSVTIXHTFI-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 = 5818 nM (pChEMBL 5.239999771118164)
Descriptors: MW 617.73, ALogP 8.16, HBA 9, HBD 0, PSA 80.25, QED 0.14
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ARWZEGBBJMBWPY-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 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 582.47, ALogP 7.69, HBA 9, HBD 0, PSA 80.25, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(OCc4ccccc4)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IRWKPFVZPPGNDC-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 = 164.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 619.7, ALogP 7.96, HBA 10, HBD 0, PSA 89.48, QED 0.14
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(Br)ccc3OC)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YJOBRXDKLWVPFN-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 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 622.5, ALogP 7.15, HBA 10, HBD 0, PSA 89.48, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3c(Cl)cccc3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GOXFDTOMKKDVLL-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 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 582.47, ALogP 7.69, HBA 9, HBD 0, PSA 80.25, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(F)cc3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XMXGQLWMEVSODZ-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 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 566.01, ALogP 7.17, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(OCc3c(F)cccc3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JWZCIWOBGDQLRE-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 566.01, ALogP 7.17, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(OC(C)C)cc(OC(C)C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RBSPFIHTMOOAMY-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 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 629.74, ALogP 7.95, HBA 11, HBD 0, PSA 98.71, QED 0.13
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(Oc4ccccc4)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UXEBTBVFLVLQBO-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 = 3413 nM (pChEMBL 5.46999979019165)
Descriptors: MW 605.67, ALogP 8.17, HBA 10, HBD 0, PSA 89.48, QED 0.15
Compound (SMILES): COc1cc(COc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)cc(OCc2ccccc2)c1
InChIKey: DBFCNDWAYXVKRA-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 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 649.73, ALogP 7.97, HBA 11, HBD 0, PSA 98.71, QED 0.12
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(F)cc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PVNUNDHKPZVXFM-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 549.56, ALogP 6.66, HBA 9, HBD 0, PSA 80.25, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(OCc4cccc(Cl)c4)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OPLNRPPCKKKVPE-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 = 259.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 654.14, ALogP 8.61, HBA 10, HBD 0, PSA 89.48, QED 0.13
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(Cl)cc(Cl)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: TZNHKMKXSXJLBL-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 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 582.47, ALogP 7.69, HBA 9, HBD 0, PSA 80.25, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3c(C)cc(C)cc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YIJMHFIIDXGDCA-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 = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 555.66, ALogP 7.3, HBA 9, HBD 0, PSA 80.25, QED 0.19
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(Cl)cc3Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DGHNYRNXEKOYQQ-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 = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 582.47, ALogP 7.69, HBA 9, HBD 0, PSA 80.25, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3I)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MHOITZUHWJMFBE-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 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 639.47, ALogP 6.98, HBA 9, HBD 0, PSA 80.25, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(OC)c(OC)c(OC)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WREBQTLIIQIWEE-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 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 603.65, ALogP 6.41, HBA 12, HBD 0, PSA 107.94, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(C)c(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VQEKFBDNWBKMLN-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 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 541.63, ALogP 7, HBA 9, HBD 0, PSA 80.25, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(OCc3cc(C)cc(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DYEYLHPABNBIGX-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 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 541.63, ALogP 7, HBA 9, HBD 0, PSA 80.25, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(OCc4ccccc4)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SKIKMBGWGAILFY-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 = 594.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 619.7, ALogP 7.96, HBA 10, HBD 0, PSA 89.48, QED 0.14