lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: KFFIRPVAGZHCQX-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 437.47, ALogP 6.04, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(-n3cnnn3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: ZSYZZFOGUDVGEH-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 411.47, ALogP 4.66, HBA 8, HBD 1, PSA 94.55, QED 0.45
Compound (SMILES): CCOC(=O)c1cncc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)c1
InChIKey: CICIAFLDQAXMIG-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 495.61, ALogP 6.47, HBA 8, HBD 1, PSA 89.89, QED 0.26
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccc(N(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XDQRVZBPYMUMRI-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 466.61, ALogP 6.36, HBA 7, HBD 1, PSA 66.83, QED 0.31
Compound (SMILES): CCc1coc2ccc(-c3cc(N[C@@H](C)c4cccc(Br)c4)nc(C)n3)cc12
InChIKey: XZACLHXIWIFXHZ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.35, ALogP 6.7, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CEFRBRIUVPYLFT-IYRWYFENSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 550.49, ALogP 4.21, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(Br)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: MBOSOSWQTWCCIN-CYGHRXIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 493.47, ALogP 3.66, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PBOPWQNHQHNJHJ-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 554.45, ALogP 5.23, HBA 3, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: UVLFUXKSDUXKOC-DLTLXFJOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 402.52, ALogP 1.13, HBA 6, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): CC1CCC(C)N1CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RUXPDJZDMYXGBL-BBSHIZQNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514.51, ALogP 4.99, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CC(CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)N1CCCC1.O=CO
InChIKey: WWYVQWCUXUUHAE-VWZAAADFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.48, ALogP 4.6, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(NCCC(F)CN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
InChIKey: XAZPOIATEGZRDI-DFVSQHGFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.44, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): COCC1CCCN1CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
InChIKey: NOWFWKGGBOOFSE-YUDNBZNNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.51, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCC(F)(F)C1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
InChIKey: ZBMQHJFMWJDKEI-YMFSJSFGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 522.43, ALogP 4.45, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2CC[C@H]1C21CC1.O=CO
InChIKey: OYIXMGYOBUUTRO-FSGHUTCMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.45, ALogP 3.97, HBA 4, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): O=C(NCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: XHMXLYUCSJBHCK-RBLKWDMZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.32, ALogP 2, HBA 5, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): O=C(NCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: KEZGMRYURKZGMZ-LYIQGSDWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.35, ALogP 2.4, HBA 5, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): O=C(NCCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: CYELOLARJMLOKR-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.38, ALogP 2.79, HBA 5, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): CC(C)(CO)NC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: YGARUQSFQBEOFZ-XKAARJIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.38, ALogP 2.78, HBA 5, HBD 3, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCOCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: LAODHUZQKOBJIN-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.38, ALogP 2.02, HBA 6, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(NC1CCC(O)CC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: NSAHYWBDCNXFEP-QQNYQPPYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.42, ALogP 3.32, HBA 5, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): O=C(NCC1(O)CCCCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: PURNWPCHTSAZKZ-OCVGTWLNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.44, ALogP 3.71, HBA 5, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](CO)CC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: LOMUBZUTIQZRBB-ATZWAVOESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.44, ALogP 3.56, HBA 5, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)CC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: LOMUBZUTIQZRBB-OIMURUBLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.44, ALogP 3.56, HBA 5, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): O=C(NC1CCNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: IIOBHXCGPITHPJ-XKWMGWPSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.38, ALogP 2.37, HBA 5, HBD 3, PSA 83.12, QED 0.67
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: RBCVHTLZDDUSNT-LYIQGSDWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.37, ALogP 2.23, HBA 5, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): CNCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: WILUQYOKTKDCHM-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.4, ALogP 2.62, HBA 5, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(NC1CCCNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: BECUZOPGDIDRHF-IHZUMSIISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.41, ALogP 2.76, HBA 5, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): O=C(NCC1CCCN1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: VSXZBCGBSBMNNA-IHZUMSIISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.41, ALogP 2.76, HBA 5, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): O=C(NCC1CCCCN1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: XDYRQHJULFEGIG-GJRKROPISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 467.43, ALogP 3.15, HBA 5, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): O=C(NCC1CCCNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: UQZKYYHRQXEUPM-GJRKROPISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 467.43, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): O=C(NC1CNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: XILTXBQGUNSBBC-LYIQGSDWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.35, ALogP 1.98, HBA 5, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): NC[C@H]1CC[C@@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: MYLXBPBYSLWELK-RPNQKPKCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 472.43, ALogP 3.85, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): NC[C@H]1CC[C@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: MYLXBPBYSLWELK-RSXXEETQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.43, ALogP 3.85, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)nc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OLWXBYQKFKLRMR-MPKKIQEPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX 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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.54, ALogP 3.86, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(Oc2ccccc2)C1
InChIKey: USLSUKRZLZOLHO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.53, ALogP 3.94, HBA 5, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIKey: LBPCXFWYJJZAOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 3.47, HBA 5, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2CC(NC(=O)c3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: XVXKYFXKWDRQFP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 501.57, ALogP 2.99, HBA 6, HBD 2, PSA 121.36, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2CC(Oc3ccccc3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: JEJVORFOOWSASF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 4.25, HBA 5, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(OCc2ccccc2)C1
InChIKey: CXRRMLRMCACVGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 4.08, HBA 5, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): O=C(NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1)c1ccccn1
InChIKey: DHASFBVZFCXQHQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.54, ALogP 2.69, HBA 6, HBD 2, PSA 121.36, QED 0.43
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1
InChIKey: DZKHFVUOCMZLEU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIKey: DJGJQGXVWAMSCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.53, ALogP 3.38, HBA 5, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2nc(Cl)cs2)CC1
InChIKey: DZYBCPZGQPEFAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 549.1, ALogP 4.42, HBA 8, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): CCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NSc3cccc4nccnc34)cc2)CC1
InChIKey: KHBDFGZCBBUVMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP 3.15, HBA 8, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2C#N)CC1
InChIKey: JSHWDSRKPFBENG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 567.62, ALogP 4.09, HBA 8, HBD 3, PSA 149.41, QED 0.39
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2C#N)CC1
InChIKey: LCLXYXZPIPLERX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 529.57, ALogP 3.7, HBA 7, HBD 2, PSA 136.28, QED 0.48
Compound (SMILES): Nc1cnc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5cccc(F)c5F)CC4)cc3)cccc2n1
InChIKey: MWYLQVUPFZEBMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 539.56, ALogP 3.41, HBA 7, HBD 3, PSA 138.51, QED 0.35
Compound (SMILES): O=C1NCCC1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MUPGUCUJXJTSBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 2.59, HBA 7, HBD 3, PSA 128.7, QED 0.46
Compound (SMILES): O=C1NCCC1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: WAVZWKNXGHWYCX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 509.59, ALogP 1.92, HBA 7, HBD 3, PSA 141.59, QED 0.46
Compound (SMILES): Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: YFUJOFUBZDHFMV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: ZIJMEMUVDZKEPM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 497.6, ALogP 3.03, HBA 7, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: AJDSMFXJEMJVHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cc[nH]n2)CC1
InChIKey: VRUNPDZEQLOQMJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: WSECNRLJYDLVDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 515.66, ALogP 3.62, HBA 7, HBD 3, PSA 119.83, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: HQPSZLVMTBFBPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 510.62, ALogP 2.95, HBA 7, HBD 3, PSA 132.72, QED 0.48
Compound (SMILES): CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)cn1
InChIKey: SRUBOFBAXCHWNM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 520.62, ALogP 2.86, HBA 8, HBD 2, PSA 130.31, QED 0.38
Compound (SMILES): CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5scnc45)cc3)CC2)CC1
InChIKey: UFDAIHPYCDXIBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 497.69, ALogP 5.32, HBA 7, HBD 3, PSA 85.69, QED 0.41
Compound (SMILES): CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5nccnc45)cc3)CC2)CC1
InChIKey: NVBOFTYDHZLDKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.65, ALogP 4.66, HBA 7, HBD 3, PSA 98.58, QED 0.45
Compound (SMILES): CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIKey: OHYUUDFCFNTNSM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 525.66, ALogP 3.52, HBA 8, HBD 2, PSA 117.42, QED 0.38
Compound (SMILES): Cn1ccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)n1
InChIKey: DICQJJITMIENSS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): Cn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: PIXFETGGUABVSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1
InChIKey: RTJMLNBTZWEWLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1
InChIKey: ZEXUUFJQBBRRKG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 530.03, ALogP 3.66, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: PSWSMTVXRQCWNL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: VEUIINWORDJVSC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 520.62, ALogP 2.98, HBA 7, HBD 3, PSA 141.17, QED 0.35
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cncc4cccnc34)cc2)CC1
InChIKey: RXZDSKOJWARNDI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: KMTKZMAZTXMVIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 525.66, ALogP 3.65, HBA 7, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1
InChIKey: XUXIVODQRJIQOC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 500.63, ALogP 3.68, HBA 8, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1
InChIKey: ARAZKYGIUAVBJX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 530.03, ALogP 3.66, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccns2)CC1
InChIKey: AHBFGJSJIYFELR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 495.59, ALogP 3.01, HBA 8, HBD 2, PSA 125.38, QED 0.44
Compound (SMILES): Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: UXFYQHJUZCDACT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 509.61, ALogP 3.32, HBA 8, HBD 2, PSA 125.38, QED 0.42
Compound (SMILES): Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MDHPUGZUQNEHOI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.68, ALogP 4.07, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: HPAAXGIGNJQROP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 526.64, ALogP 3.91, HBA 8, HBD 2, PSA 125.63, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: GOYSELJXMOQEDS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 521.6, ALogP 3.25, HBA 8, HBD 2, PSA 138.52, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1
InChIKey: PZVJPHFFPHBHSS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2c(O)n[nH]c2C(F)(F)F)CC1
InChIKey: FGDINNPVQYHHAK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 576.56, ALogP 3.09, HBA 8, HBD 4, PSA 161.4, QED 0.27
Compound (SMILES): CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: WYIIALPXVNNODE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 553.6, ALogP 4.23, HBA 7, HBD 3, PSA 146.13, QED 0.35
Compound (SMILES): CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: YWMTTWCBVBYQGG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 548.56, ALogP 3.56, HBA 7, HBD 3, PSA 159.02, QED 0.36
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MLYWZHABCJTHCA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 627.63, ALogP 4.34, HBA 10, HBD 3, PSA 181.66, QED 0.17
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: JNKYKNKEQDOSJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 622.59, ALogP 3.67, HBA 10, HBD 3, PSA 194.55, QED 0.17
Compound (SMILES): CC(C)CC1(N)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: QYAYSQJTUHIKOT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 472.64, ALogP 4.08, HBA 6, HBD 2, PSA 105.39, QED 0.56
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cccnc3F)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: BGUYKJNSZBFDKI-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 441.54, ALogP 6.44, HBA 6, HBD 1, PSA 63.59, QED 0.32
Compound (SMILES): Cc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1
InChIKey: IAMYAPOSZHLYDV-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 437.57, ALogP 6.61, HBA 6, HBD 1, PSA 63.59, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)c1F
InChIKey: XOWRITXNQVIJBR-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 417.49, ALogP 5.17, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIKey: HYFPZHQJVQTXJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 503.58, ALogP 4.26, HBA 6, HBD 1, PSA 97.83, QED 0.4
Compound (SMILES): c1cc(-c2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: VVENTSJOKWJQFG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta expressed in Sf21 insect cells using 5FAM-ERMRPRKRQGSVRRRV-NH2 as substrate in presence of ATP after 60 mins by IMAP fluorescence polarization analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.48, ALogP 3.04, HBA 6, HBD 1, PSA 53.94, QED 0.77
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1
InChIKey: NRHASZRDWOUMFD-SFHVURJKSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using ERMRPRKRQGSVRRRV as substrate in presence of ATP by ADP Quest kit assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.57, ALogP 4.61, HBA 6, HBD 2, PSA 76.72, QED 0.48
Compound (SMILES): CN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: BKLZLMSIZNYISO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta expressed in Sf21 insect cells using 5FAM-ERMRPRKRQGSVRRRV-NH2 as substrate in presence of ATP after 60 mins by IMAP fluorescence polarization analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 365.51, ALogP 3.38, HBA 6, HBD 0, PSA 45.15, QED 0.7
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)cc1
InChIKey: VPBZVJSBZKCACU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 40 mins using casein, substrate and [gamma-33P-ATP] by radiometric based filtration binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.37, ALogP 3.23, HBA 4, HBD 1, PSA 73.28, QED 0.62
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cc1
InChIKey: WSAAZKBUZAQIKB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 40 mins using casein, substrate and [gamma-33P-ATP] by radiometric based filtration binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.38, ALogP 3.09, HBA 4, HBD 1, PSA 73.28, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4cccs4)n3n2)cn1
InChIKey: NLDBRPSBWKLECG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 40 mins using casein, substrate and [gamma-33P-ATP] by radiometric based filtration binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.34, ALogP 2.86, HBA 6, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3n2)ccc1O
InChIKey: ALWZBBYENDJVJY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 40 mins using casein, substrate and [gamma-33P-ATP] by radiometric based filtration binding assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.5, ALogP 3.07, HBA 7, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: UYKQWQUNCYUPQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.43, ALogP 3.98, HBA 5, HBD 2, PSA 88.39, QED 0.56