lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccccc2)c2ccc(C(=O)N(C)C)cc2)c(O)cc1O
InChIKey: HSRXRPVIBOXEKS-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 404.47, ALogP 3.96, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)c(O)cc2O)cc1
InChIKey: ZJFQQXZHHGCSQD-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 586.57, ALogP 6.18, HBA 6, HBD 2, PSA 106.86, QED 0.24
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(C)c(O)cc3O)cc2)cc1
InChIKey: LMZGACCPFSVIDD-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 510.59, ALogP 5.53, HBA 5, HBD 2, PSA 90.31, QED 0.33
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(F)(F)F)c(O)cc3O)cc2)cc1
InChIKey: VRIUJSRPMPNMSV-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 564.56, ALogP 6.24, HBA 5, HBD 2, PSA 90.31, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccccc2)c2ccc(C(=O)N(C)Cc3ccc4nccnc4c3)cc2)c(O)cc1O
InChIKey: YZZSZNYNWZBIOJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 532.6, ALogP 5.47, HBA 6, HBD 2, PSA 106.86, QED 0.29
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: OIYPBXDEAXWKGY-OAHLLOKOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.55, ALogP 5.64, HBA 7, HBD 1, PSA 68.52, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC[C@H](O)c3ccccc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: RTHVBJPZQMLRFJ-NZVRHLSZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.64, ALogP 6.74, HBA 7, HBD 2, PSA 80.16, QED 0.24
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3occ(CC(=O)NCCO)c3c2)n1
InChIKey: DELAJMAZXHWSGY-HSZRJFAPSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 4.34, HBA 6, HBD 3, PSA 100.28, QED 0.38
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)N(CCO)CCO3)n1
InChIKey: QZZZREJGPJHGCG-OAQYLSRUSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.53, ALogP 4.13, HBA 6, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)N(CCO)CC3)n1
InChIKey: UTAAYNFCJPHFFS-JOCHJYFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.3, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): CCOC(=O)Cc1coc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc12
InChIKey: IBCXBNXFMZISTJ-HSZRJFAPSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 5.79, HBA 6, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): COC(=O)CN1CCc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc21
InChIKey: LYNPLKZIZPDBCY-JOCHJYFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 4.48, HBA 6, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): COc1cccc([C@@H](C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIKey: UORPIGXMGDQKTD-OAHLLOKOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 5.69, HBA 5, HBD 1, PSA 60.18, QED 0.49
Compound (SMILES): Cc1nc(N[C@@H](C)c2cccc(-c3cccn3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: HACCJHCFOIQEEB-INIZCTEOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.56, ALogP 6.24, HBA 6, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCc3ccn(C)n3)c2)cc(-c2ccc3occc3c2)n1
InChIKey: VEJJMDRSAJRZEG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.52, ALogP 5.68, HBA 7, HBD 1, PSA 78, QED 0.35
Compound (SMILES): Cc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: AKJSJAUOTQALPS-IBGZPJMESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.53, ALogP 7.35, HBA 4, HBD 1, PSA 50.95, QED 0.32
Compound (SMILES): Cc1nc(NC(C)c2cccc(N3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: CVHUGIIZFUDYIP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.57, ALogP 5.07, HBA 7, HBD 1, PSA 63.17, QED 0.48
Compound (SMILES): Cc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: GKWLXXGZQXQBRT-KRWDZBQOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.56, ALogP 6.9, HBA 5, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(O)CF)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: FDEVRSQKZTWWHG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.53, ALogP 4.94, HBA 7, HBD 2, PSA 80.16, QED 0.41
Compound (SMILES): Cc1nc(NC(C)c2cccc(Br)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: YYBSSSYEFUPXDY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.36, ALogP 6, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: PAHBQVXOGYFAEQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.62, ALogP 5.48, HBA 7, HBD 1, PSA 80.24, QED 0.32
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCn3cccc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DATCRVIRDGEZAI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.59, ALogP 6.12, HBA 7, HBD 1, PSA 64.86, QED 0.31
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)NCCO)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: BDMSYUIWLSIUKQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.56, ALogP 3.72, HBA 8, HBD 3, PSA 109.26, QED 0.35
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)NC3CC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: CGUJSFDIDSIRHE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.58, ALogP 4.89, HBA 7, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccc[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DZRHHZRQFMHMBH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 6.23, HBA 5, HBD 2, PSA 66.49, QED 0.36
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCn3cccn3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VIQKJYWXSUEJMH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.58, ALogP 5.51, HBA 8, HBD 1, PSA 77.75, QED 0.33
Compound (SMILES): CCN(CC)C(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ccccc4c3)nc(C)n2)c1
InChIKey: PYGFIDBZUVQHTO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.6, ALogP 6.03, HBA 5, HBD 1, PSA 67.35, QED 0.33
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCCN3CCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: HUUCIZNHACVSJX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.65, ALogP 6.1, HBA 7, HBD 1, PSA 63.17, QED 0.3
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XODILMXNRRVGAF-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.61, ALogP 5.57, HBA 7, HBD 1, PSA 63.17, QED 0.34
Compound (SMILES): COc1cc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1
InChIKey: KILVVGHEWRHTMH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.47, ALogP 4.64, HBA 7, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC3CCCN(C(=O)OC(C)(C)C)C3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: DUEPTQHWTWJJTR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.71, ALogP 7.71, HBA 7, HBD 1, PSA 89.72, QED 0.25
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)NC3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: YTAYKCJEWTWNAI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.66, ALogP 6.06, HBA 7, HBD 2, PSA 89.03, QED 0.3
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cccc(F)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: UZMMNIRZZJLGCC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 7.04, HBA 5, HBD 1, PSA 50.7, QED 0.32
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3ncccc3c2)n1
InChIKey: AFAFALVWPJMRRB-JOCHJYFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 5.49, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1nc(NCc2ccccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: DMBJWPGWPZANLC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 4.81, HBA 5, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3nccnc3c2)n1
InChIKey: YDUCEAMJZRDOSN-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.46, ALogP 4.88, HBA 5, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): COC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: FOUCSISTDLFYIQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 4.79, HBA 8, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCS(C)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: IYIMNEYWEFMXFS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.6, ALogP 4.66, HBA 8, HBD 1, PSA 94.07, QED 0.4
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc(C)c(N)c3)nc(C)n2)c1
InChIKey: QEVUKWTWFHAWCF-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 4.52, HBA 5, HBD 2, PSA 73.06, QED 0.66
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4ncccc4c3)nc(C)n2)c1
InChIKey: VLKSWRXWTRRDAZ-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.46, ALogP 5.18, HBA 5, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: MVVHFZQSMRJOLJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 4.7, HBA 7, HBD 2, PSA 97.23, QED 0.45
Compound (SMILES): Cc1nc(NCC2CCCNC2)cc(-c2ccc3ncsc3c2)n1
InChIKey: UJNRZQPXDVXKSL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.47, ALogP 3.47, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): COc1ccc(F)c(CNc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1Cl
InChIKey: RRKVBMPLIWSMAM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.89, ALogP 5.47, HBA 6, HBD 1, PSA 59.93, QED 0.47
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HBBJDEGKGATNPP-ZFGQPQRZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.56, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cn1.Cl
InChIKey: SNCFFBIEESGULK-ZFGQPQRZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 422.57, ALogP 3.15, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc3ncoc3c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GGMISHVMZHIBJF-AZHYNHOSSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.57, ALogP 3.59, HBA 5, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)no1.Cl
InChIKey: RESCBHAAQHNHOC-YMFSJSFGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 426.56, ALogP 2.42, HBA 5, HBD 2, PSA 87.47, QED 0.47
Compound (SMILES): Cc1csc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1.Cl
InChIKey: CQRYUKIZGSOGDV-MPIUBBFZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.6, ALogP 3.21, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nnc(C(F)(F)F)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WJNHAQPKQCQSEB-NUSSTLEHSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 483.56, ALogP 3.32, HBA 6, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): O=C(NCCF)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DDZLHSUYMDZGKZ-RBLKWDMZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.3, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: QBVHUCALFFTFFK-CZAMWMTLSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.5, ALogP 0.78, HBA 6, HBD 3, PSA 131.25, QED 0.43
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GMWKYAXBAJVFQT-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 472.66, ALogP 3.03, HBA 6, HBD 2, PSA 91.4, QED 0.28
Compound (SMILES): CCOCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BFLIBBIGXHZPOB-IYWMVGAKSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.4, ALogP 3.44, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: VQWBQKIUINKPEU-HRQSHJORSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 456.61, ALogP 2.39, HBA 6, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: YTQGBFQHRCMNFT-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.49, ALogP 2.43, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: VUCXVPXSPHMSFI-LTCOOKNTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.55, ALogP 1.47, HBA 6, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: ZMABNPBSQQZFNG-WTLGNFPFSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 430.57, ALogP 1.86, HBA 6, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: BDECQJVADYPISL-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 485.65, ALogP 1.54, HBA 7, HBD 2, PSA 94.64, QED 0.31
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN3CCNC3=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: BFHKMHULOMZLOX-LTCOOKNTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.56, ALogP 0.93, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IZRSUTIZAORRAF-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.49, ALogP 3.91, HBA 5, HBD 2, PSA 74.33, QED 0.38
Compound (SMILES): O=C(NCCF)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BVVWHSFRDXVLHP-YYIAUSFCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.31, ALogP 2.98, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GOWPOGXTOLFNHL-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.5, ALogP 4.13, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: ZVTRSXBYIXTFES-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.5, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): CN(C)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XEOGSEAYOYQENB-FCGDIQPGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.39, ALogP 2.57, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(NCCN1CCNC1=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KFGBFHBVTJGLSL-FCGDIQPGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.4, ALogP 2.04, HBA 3, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): COCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IMULJJJTKRFLKD-LYIQGSDWSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.34, ALogP 2.44, HBA 5, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DQNLSEXXNWXPRH-AYRXBEOTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.41, ALogP 2.74, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: BODXESHAEGUASH-DLTLXFJOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.35, ALogP 1.5, HBA 4, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: QKGAZUZXYRKCTC-NPDDRXJXSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.49, ALogP 3.5, HBA 4, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LDPRYKYELYQHBY-YALNPMBYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.33, ALogP 1.28, HBA 4, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OFZHZXINSBAHGR-DLTLXFJOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.88, ALogP 1.17, HBA 4, HBD 3, PSA 114.18, QED 0.47
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YJEMWPRLYQSXOQ-LTCOOKNTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.34, ALogP 2.02, HBA 3, HBD 3, PSA 101.29, QED 0.54
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GHSGESRSEPCVGC-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 453.36, ALogP 1.34, HBA 5, HBD 3, PSA 114.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: LLTDPLQWBHQMMS-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.43, ALogP 2.05, HBA 4, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GNCLNVZHMVBTLQ-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.44, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: UFFAMTIHFAYJNZ-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.45, ALogP 1.45, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: JMZHKNXMDKKICC-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 448.36, ALogP 2.11, HBA 3, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIKey: SXEHERMGMHPPDV-LTCOOKNTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 466.35, ALogP 2.25, HBA 3, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3CC[C@@H]2C32CC2)cc1
InChIKey: DXMZETZDBMVXMH-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.46, ALogP 1.68, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YHHYQPRWZWXMDI-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.44, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: MXWAQGHKCKCDLT-IRMYBRCSSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 500.48, ALogP 4.52, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(Cl)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KQTBFXSDARPBEU-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 520.9, ALogP 4.86, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Cl)nc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: BEEJMWHONAAPSJ-NOXHYTERSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 390.87, ALogP 1.72, HBA 4, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: FGWWXEDBWIHDGC-DLTLXFJOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.52, ALogP 1.26, HBA 6, HBD 3, PSA 114.18, QED 0.34
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCC3CCNCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: IBGJTBAYLPFSQH-WOUAJJJCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 442.59, ALogP 1.91, HBA 6, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZJHMMVKIODETPW-LYIQGSDWSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.35, ALogP 2.01, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IPKCZFASRCPGGP-AYRXBEOTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.41, ALogP 2.92, HBA 5, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: XXXBXIFUDNKDGR-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 487.42, ALogP 3.45, HBA 5, HBD 3, PSA 97.11, QED 0.54