lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: GNHOWJFKPLERAP-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 488.47, ALogP 1.94, HBA 9, HBD 1, PSA 114.54, QED 0.63
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)n2)C1
InChIKey: FDVNCPIVMGUFJW-QAJFTPDKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 484.5, ALogP 2.04, HBA 9, HBD 1, PSA 114.54, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCOC3)n2)cc1OC(F)F
InChIKey: YTTYRTLULHUETA-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.41, ALogP 2.2, HBA 8, HBD 1, PSA 95.62, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(C3)CC4(F)F)n2)cn1
InChIKey: IFRHDAFAGNKFDX-TVJRNMROSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 401.42, ALogP 1.73, HBA 8, HBD 1, PSA 93.29, QED 0.83
Compound (SMILES): CC1(F)CCN(c2cc(C3CN(C4COC4)C3)cc(-c3cnc(N)c(OC(F)F)c3)n2)C1
InChIKey: SQACUESRWMFDDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 449.48, ALogP 3.06, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCOCC3)n2)cc1OC(F)F
InChIKey: CKRVTCGEEGDUBC-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.43, ALogP 2.59, HBA 8, HBD 1, PSA 95.62, QED 0.79
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: PYFZRCPCUIVIOU-LOAJIVSNSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 388.42, ALogP 2.18, HBA 7, HBD 1, PSA 80.4, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4COC[C@H]4C3)n2)cc1OC(F)F
InChIKey: MRXGHYQDPRLYNJ-XGUBFFRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 446.46, ALogP 1.78, HBA 9, HBD 1, PSA 98.86, QED 0.74
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(Cl)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: PXOFSLFDXMONKN-JMERFSKESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.88, ALogP 2.69, HBA 7, HBD 1, PSA 80.4, QED 0.84
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@H](N4C[C@@H]5C[C@H]4CO5)C3)n2)C1
InChIKey: UPBORIUUEZZBBC-SZQBZPSPSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 490.53, ALogP 3.38, HBA 8, HBD 1, PSA 89.63, QED 0.66
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H](F)C3)n2)cn1
InChIKey: YBZJXTNBCDHRPE-AGIUHOORSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 357.39, ALogP 1.04, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)C3)n2)cc1OC(F)F
InChIKey: QVCCYGRKGKXCSI-TTZKSVMKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 436.44, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC34CC4)n2)cc1OC(F)F
InChIKey: MLCMZYLJPYTDPI-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 430.46, ALogP 2.83, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(-c3ccccn3)n2)cc1OC(F)F
InChIKey: CBBKXOZNJZCWJT-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.4, ALogP 2.76, HBA 8, HBD 1, PSA 99.28, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(-c3nccs3)n2)cc1OC(F)F
InChIKey: OXAOSEFLRBPTJI-QWRGUYRKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 418.43, ALogP 2.82, HBA 9, HBD 1, PSA 99.28, QED 0.68
Compound (SMILES): CC1N(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CCC1(F)F
InChIKey: XEQYNKWKQKATTA-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 454.43, ALogP 2.93, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): C[C@H]1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C[C@H]1F
InChIKey: UMADEYAWCJYYKM-DOERSZECSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 371.42, ALogP 1.29, HBA 8, HBD 1, PSA 93.29, QED 0.86
Compound (SMILES): COCC1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(COC)C3)n2)C1
InChIKey: IEXYMFPXSXZJCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 500.5, ALogP 2.85, HBA 9, HBD 1, PSA 98.86, QED 0.52
Compound (SMILES): Nc1ncc(-c2cc(N3CCC4CC3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: PYZKVZMEYJUFFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 454.43, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4OC[C@H]3C4F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: SMFYSVKEPZBCPQ-HEIKZBPMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.39, ALogP 2.49, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4OC[C@H]3C4F)n2)C1
InChIKey: MBDSCIOEMXQBHZ-CHNBDSOKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 454.43, ALogP 2.59, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4OC[C@H]3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: CGJLGCJLWGJKLI-XHSRWNRTSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.42, ALogP 2.25, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1
InChIKey: NMUFGVINDAIMKX-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-phox,p47phox and p67-phox assessed as inhibition of PMA-induced superoxide generation by L-012 chemiluminescence analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MTDZNRLAOASIDY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.61, ALogP 5.83, HBA 6, HBD 2, PSA 93.97, QED 0.28
Compound (SMILES): CN(Cc1ccnc2ccccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: IMWXFYZQAHLFJG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.61, ALogP 5.83, HBA 6, HBD 2, PSA 93.97, QED 0.28
Compound (SMILES): CN(Cc1cccs1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WWMSQKNCCITJNQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.6, ALogP 5.34, HBA 6, HBD 2, PSA 81.08, QED 0.38
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc(N(C)C)c3)nc(C)n2)c1
InChIKey: MUALWOCPLMUZGJ-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.48, ALogP 4.7, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4[nH]ncc4c3)nc(C)n2)c1
InChIKey: UFQYTOPHUNQLBJ-ZDUSSCGKSA-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 359.43, ALogP 4.51, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): CCOC(=O)CCNC(=O)CC(Nc1cc(-c2cccc(OC)c2)nc(C)n1)c1cccc(OC)c1
InChIKey: FCYPRHUJWSWCHK-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 492.58, ALogP 4.08, HBA 8, HBD 2, PSA 111.67, QED 0.36
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc(N(C)C)cc3)nc(C)n2)c1
InChIKey: LMWFCMBOBFLWSS-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.48, ALogP 4.7, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: SSKFIINRDHEJHI-ZDUSSCGKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) by UV-vis spectrophotometry
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.49, ALogP 5.24, HBA 6, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(Cl)c2)n1
InChIKey: JYCFYDSSJVCEKH-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.87, ALogP 5.59, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): CNc1ccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)cc1
InChIKey: LVHNEFCOADZHFA-HXUWFJFHSA-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 344.46, ALogP 4.98, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(F)cc2)n1
InChIKey: NBSQXLATSRVJRL-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.41, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIKey: DNDBNODFQGVCGR-HXUWFJFHSA-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 407.9, ALogP 5.38, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(N)cc2)n1
InChIKey: YLOACPKWLGLTIL-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.44, ALogP 4.52, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccccc2F)n1
InChIKey: JZLFIFMVOTYRNK-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.41, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccccc2Cl)n1
InChIKey: JIJOGFVSOJLMBJ-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.87, ALogP 5.59, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C#N)cc2)n1
InChIKey: OJOKOGJOQYGNRJ-HXUWFJFHSA-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 340.43, ALogP 4.81, HBA 4, HBD 1, PSA 61.6, QED 0.74
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(N)c2)n1
InChIKey: OPQSIXZPUVKLKU-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.44, ALogP 4.52, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CNC(=O)CNc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIKey: HJVZINMOPJAOMB-HXUWFJFHSA-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 435.96, ALogP 4.75, HBA 5, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(N(C)C)cc2)n1
InChIKey: LRPWHGMJTOOHPY-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 358.49, ALogP 5.01, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): CNC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIKey: UWVORGLKJYTVHK-HXUWFJFHSA-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 406.92, ALogP 4.95, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: LBXHEPJQPQERAN-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.42, ALogP 5.84, HBA 4, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C(N)=O)c2)n1
InChIKey: HFPGQQNVQMFYQV-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.04, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: ZZZFWPNKBURSCD-KSFYIVLOSA-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 388.52, ALogP 5.46, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): Cc1nc(N[C@@H]2CCOc3ccccc32)cc(-c2ccc3ncsc3c2)n1
InChIKey: HINNGMMCGIRPDK-MRXNPFEDSA-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 374.47, ALogP 5, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): Cc1nc(N[C@H]2CCOc3ccccc32)cc(-c2ccc3ncsc3c2)n1
InChIKey: HINNGMMCGIRPDK-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 374.47, ALogP 5, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): Cc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: WBUYKLPWXGXXBB-HXUWFJFHSA-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 329.45, ALogP 5.25, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc(C)c3)nc(C)n2)c1
InChIKey: KYPKTNIFNTVHHM-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.44, ALogP 4.94, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCCC2Nc1cc(-c2ccc3ncsc3c2)nc(C)n1
InChIKey: XXISDMCYTFEJSG-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 402.52, ALogP 5.56, HBA 6, HBD 1, PSA 59.93, QED 0.48
Compound (SMILES): COc1cccc2c1CCCC2Nc1cc(-c2ccc3ncsc3c2)nc(C)n1
InChIKey: CQGQUVJJJIQFER-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 402.52, ALogP 5.56, HBA 6, HBD 1, PSA 59.93, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCO2
InChIKey: KKRAPGVWDUXWQB-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 388.5, ALogP 5.31, HBA 6, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): CCc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: ROHWSMWWNVHMEH-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 343.47, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Cc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccn1
InChIKey: FHSGJJZLTFFOQH-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.44, ALogP 4.64, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCC2
InChIKey: HHGGJCLBZDTVKC-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 402.52, ALogP 5.56, HBA 6, HBD 1, PSA 59.93, QED 0.48
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccncc2)n1
InChIKey: SAFWQPRYQHGBPO-GOSISDBHSA-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 316.41, ALogP 4.34, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccnc(C)c3)nc(C)n2)c1
InChIKey: DOTMHLBWIWMGBW-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.34, HBA 5, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cn[nH]c2)n1
InChIKey: DGJKVWAQGCMWQF-MRXNPFEDSA-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 305.38, ALogP 3.66, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccnc2)n1
InChIKey: JFTAKHTVAHNIND-GOSISDBHSA-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 316.41, ALogP 4.34, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cncnc2)n1
InChIKey: NQNZUGPPAWQFDM-QGZVFWFLSA-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 317.4, ALogP 3.73, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccnc3)nc(C)n2)c1
InChIKey: NFNIJCPVMNFLLZ-ZDUSSCGKSA-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 320.4, ALogP 4.03, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccncc3)nc(C)n2)c1
InChIKey: WNKSHMMKHZKFKA-ZDUSSCGKSA-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 320.4, ALogP 4.03, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3ccccc3c2)n1
InChIKey: AZAAPOVQTZCSJV-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.48, ALogP 6.09, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(O)c2)n1
InChIKey: SDZFKPFEGAIRHE-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.42, ALogP 4.65, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(Br)c3)nc(C)n2)c1
InChIKey: AANJEHAQMHAZPJ-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 398.3, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C=O)c2)n1
InChIKey: PQOVRYIMWAZLBP-HXUWFJFHSA-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 343.43, ALogP 4.75, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccc(F)c(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: LHWNLQRWSIPYSV-HXUWFJFHSA-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 363.44, ALogP 5.09, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCC2
InChIKey: CPOJZLJZZOFMIE-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 400.55, ALogP 6.17, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: GPKFLQJNLHWKBS-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 357.46, ALogP 5.14, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(CO)c2)n1
InChIKey: TUDRFNVGGZJOAG-HXUWFJFHSA-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 345.45, ALogP 4.43, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): CCOc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: QGYSTVNYOHJBRY-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 359.47, ALogP 5.34, HBA 4, HBD 1, PSA 47.04, QED 0.67
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)OCCN3C)n1
InChIKey: QHBCQSRNVQZIMD-HXUWFJFHSA-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 386.5, ALogP 4.77, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc(C)c(OC)c3)nc(C)n2)c1
InChIKey: CHFTZGTWFYYLGM-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.46, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): O=C(NCC1COCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PKPLLGURVWTWMI-BMSWRWNDSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.36, ALogP 2.75, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C(NCCCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: UJGZMQLZPVVPTN-XMTFNYHQSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 433.35, ALogP 3.1, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: QUZOGJWPSIOIDY-CIAFKFPVSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 501.47, ALogP 2.97, HBA 4, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): NCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: MSKGKKJWVBWANO-QKPAOTATSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 404.31, ALogP 2.29, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XDPDGJBLYHWOJD-WJFTUGDTSA-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 446.39, ALogP 3.24, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: UPTKFZRZBRAHDY-PLACYPQZSA-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 532.48, ALogP 4.64, HBA 4, HBD 3, PSA 96.53, QED 0.34
Compound (SMILES): CN(CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(=O)OC(C)(C)C
InChIKey: USNNWMLHFFQTQY-IYWMVGAKSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.45, ALogP 4.2, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(NCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GEHNGRAWRVBYMJ-IYWMVGAKSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.4, ALogP 3.43, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): O=C(NCCn1cncn1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WYUJCELCZSDKNW-XMTFNYHQSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.34, ALogP 2.62, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): O=C(NCc1ccoc1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JVEXGRNEIJBRAL-FCGDIQPGSA-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 441.33, ALogP 4.13, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): CN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZKPCTXKOOQTULR-PLACYPQZSA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 474.44, ALogP 4.06, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PHQHCQRBNHZTAR-FCGDIQPGSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 446.39, ALogP 3.28, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: QWRPXTFTNMDDGQ-XMTFNYHQSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.35, ALogP 3.37, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CCN1CCCC1CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NWHTUDUEUNYJSM-JAGQDSLRSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.43, ALogP 3.82, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): O=C(NCCCn1cncn1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WNROFMBFCCENRB-FCGDIQPGSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.37, ALogP 3.01, HBA 5, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIKey: FMCDUOZRLRGBOF-XFHZOHHFSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.49, ALogP 4.73, HBA 4, HBD 2, PSA 87.74, QED 0.54