lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC(N4CCOCC4)C3)n2)C1
InChIKey: DAWUGVDZIZBVLC-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 = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.51, ALogP 2.18, HBA 9, HBD 1, PSA 92.87, QED 0.67
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(C3CN(C4COC4)C3)n2)C1
InChIKey: WPKMPYPLYHMTOG-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 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.47, ALogP 2.46, HBA 8, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC(C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: NVGIPQBWWJHILL-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 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCC(F)C3)n2)cc1OC(F)F
InChIKey: CGZJVHCQYITCJO-FFKWVLBGSA-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 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 421.42, ALogP 3.31, HBA 7, HBD 1, PSA 86.39, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: WCVFTZUAMFHNSA-AVGNSLFASA-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 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 438.48, ALogP 2.96, HBA 8, HBD 1, PSA 80.4, QED 0.76
Compound (SMILES): COC1CC2CC1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CCC(F)(F)C2)n1
InChIKey: QGVYNAAABRRDDY-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 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 468.46, ALogP 3.18, HBA 8, HBD 1, PSA 89.63, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CCC4(COC4)C3)n2)cc1OC(F)F
InChIKey: BIGKUJZIGXRSBC-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 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.53, ALogP 2.64, HBA 9, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc([C@H]3CC[C@@H](N4CCOCC4)C3)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: ANGKISJADRLEHO-PQEBFOHHSA-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 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 496.51, ALogP 3.19, HBA 8, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc([C@H]3CC[C@H](N4CCOCC4)C3)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: ANGKISJADRLEHO-QSPRXWTASA-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 496.51, ALogP 3.19, HBA 8, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CC(F)C3)n2)cc1OC(F)F
InChIKey: PMOWFSIYGKCJMU-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.47, ALogP 2.46, HBA 8, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)n2)C1
InChIKey: QZGIGFVBZPEWNC-JWDIZXQDSA-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.47, ALogP 1.98, HBA 8, HBD 1, PSA 87.3, QED 0.76
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@H]4C[C@@H]3CO4)n2)C1
InChIKey: KFPXMNAVNHHASM-IZDJOXEWSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.44, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@H]4C[C@@H]3CO4)n2)C1
InChIKey: KFPXMNAVNHHASM-VFGMZZLHSA-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 = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.44, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CCC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: IJNCLBHMLWMJOZ-CFMHULJUSA-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 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.47, ALogP 3.03, HBA 8, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C(F)(F)C4)n2)cc1OC(F)F
InChIKey: OUXATAYBIQCACN-YWGVVOLTSA-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 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.44, ALogP 2.93, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)nc(C3CC3)n2)cc1OC(F)F
InChIKey: HQIVRVJMDDJOTQ-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 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 438.43, ALogP 3.13, HBA 7, HBD 1, PSA 80.4, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(C3CCOC3)n2)cc1OC(F)F
InChIKey: BNGNTPJNPGDBAC-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 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.47, ALogP 2.92, HBA 8, HBD 1, PSA 86.39, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3CC(n4cccn4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: CSLYTTWJVTXWMP-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 464.43, ALogP 2.83, HBA 9, HBD 1, PSA 98.22, QED 0.56
Compound (SMILES): C[C@H]1CCCN1c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: XTJLDEZGJQNOEW-UBHSHLNASA-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 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.45, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: XTJLDEZGJQNOEW-XBFCOCLRSA-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 418.45, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)n2)C1
InChIKey: QZGIGFVBZPEWNC-YRVVQQKDSA-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 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 434.47, ALogP 1.98, HBA 8, HBD 1, PSA 87.3, QED 0.76
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)n2)C1
InChIKey: JTYQARQXQCBQNI-LYXHXKSRSA-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 499.49, ALogP 3.19, HBA 8, HBD 1, PSA 83.64, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)CC3)n2)cc1OC(F)F
InChIKey: XACYQNHYMKRQRT-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.43, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)CC3)n2)cc1OC(F)F
InChIKey: BQXNJEJQTNMNBF-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.44, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CN(C1CCOC1)C1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(F)C3)n2)C1
InChIKey: WCKMPQXWTDOMJH-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 497.5, ALogP 2.48, HBA 9, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H]4C[C@H]43)n2)cc1OC(F)F
InChIKey: FHDQWHKSZDOHCU-GZCFXPHUSA-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 416.43, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC4)C3)n2)cc1OC(F)F
InChIKey: LABSVZMTTHRCMW-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 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 430.46, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC4)C3)n2)cn1
InChIKey: CHHVWQWATXTKMF-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 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 365.44, ALogP 1.48, HBA 8, HBD 1, PSA 93.29, QED 0.87
Compound (SMILES): COCC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: CUIIHTZYNWUUCU-CFMHULJUSA-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 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 466.46, ALogP 2.26, HBA 9, HBD 1, PSA 98.86, QED 0.66
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H]4C[C@@H]43)n2)cc1OC(F)F
InChIKey: FHDQWHKSZDOHCU-HTUGSXCWSA-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 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 416.43, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: OPVNPSJUVWGRHJ-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 470.48, ALogP 1.65, HBA 9, HBD 1, PSA 114.54, QED 0.7
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S+]4[O-])nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: VMXXDTQNHHDJRM-LKJYBZNPSA-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 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 454.48, ALogP 1.98, HBA 8, HBD 1, PSA 103.46, QED 0.68
Compound (SMILES): CCOC(=O)CNC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1
InChIKey: FTRYVSMRMPGUSY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.59, ALogP 4.17, HBA 8, HBD 2, PSA 107.37, QED 0.31
Compound (SMILES): Cc1ccc([C@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)cc1
InChIKey: LJWWYIBQYPJYTC-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.47, ALogP 5.43, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): CCOC(=O)CCCOc1cccc(C(C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1
InChIKey: FBEFXLRBROURDK-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 472.59, ALogP 5.84, HBA 7, HBD 1, PSA 78.27, QED 0.23
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc(F)c3)nc(C)n2)c1
InChIKey: FYCAGHDLIDJQCK-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.4, ALogP 4.77, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1Cl
InChIKey: OIAMXYJMFSBKCF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.89, ALogP 5.6, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): CNC(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3Cl)nc(C)n2)c1
InChIKey: SMYIIAJPJAWIOJ-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 440.93, ALogP 4.41, HBA 6, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): CNC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4c(c3)OCO4)nc(C)n2)c1
InChIKey: DMZCLKAGNQDYCZ-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 420.47, ALogP 3.48, HBA 7, HBD 2, PSA 94.6, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(S(=O)(=O)NCC#N)c3)nc(C)n2)c1
InChIKey: VKQXKDNCLQIKJO-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 437.53, ALogP 3.44, HBA 7, HBD 2, PSA 117, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(OCC#N)c3)nc(C)n2)c1
InChIKey: CNOQJJSLKFQRIY-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 374.44, ALogP 4.54, HBA 6, HBD 1, PSA 80.06, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(S(N)(=O)=O)c3)nc(C)n2)c1Cl
InChIKey: WQTLHJMIBGFUJK-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 432.93, ALogP 3.93, HBA 6, HBD 2, PSA 107.2, QED 0.61
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc(OC)c3F)nc(C)n2)c1
InChIKey: UGKHUVLVEXFIJL-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.42, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(NC3CCc4ccccc43)nc(C)n2)c1Cl
InChIKey: QBBKGVWWWJJXMW-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 365.86, ALogP 5.21, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): CNC(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIKey: LEVDDNIXNLXBJO-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 406.49, ALogP 3.76, HBA 6, HBD 2, PSA 85.37, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(Br)c3)nc(C)n2)c1Cl
InChIKey: RXKCJSFJTZNJFM-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 432.75, ALogP 6.05, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COCCn1ccc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc21
InChIKey: ZUKMVMXCFIWCMD-HSZRJFAPSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.54, ALogP 5.54, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1F
InChIKey: ADGHUDCTYAOTEC-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 363.44, ALogP 5.09, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): COC(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIKey: HKIJHCBOZFTEMW-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 407.47, ALogP 4.19, HBA 7, HBD 1, PSA 82.57, QED 0.56
Compound (SMILES): COC(=O)CNc1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIKey: VMAFIYLDMOGRBG-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 406.49, ALogP 4.22, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): Cc1nc(N[C@@H](C)c2ccc(Cl)cc2)cc(-c2ccc3ccn(C)c3c2)n1
InChIKey: PHSAJOUZXHZPOJ-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 376.89, ALogP 5.77, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(S(N)(=O)=O)c3)nc(C)n2)c1
InChIKey: IZWKFKFJLHZBDJ-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 398.49, ALogP 3.28, HBA 6, HBD 2, PSA 107.2, QED 0.66
Compound (SMILES): CCn1ccc2ccc(-c3cc(N[C@@H](C)c4cccc(OC)c4)nc(C)n3)cc21
InChIKey: OOHRTRFVZJNUNP-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 386.5, ALogP 5.61, HBA 5, HBD 1, PSA 51.97, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: VHBFGULHRYKOOC-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 379.89, ALogP 5.6, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): COC(=O)CNS(=O)(=O)c1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIKey: ARAWKANBCDIVFL-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 470.55, ALogP 3.09, HBA 8, HBD 2, PSA 119.51, QED 0.46
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4c(ccn4C)c3)nc(C)n2)c1
InChIKey: CEGUTGILILKPER-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 372.47, ALogP 5.13, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(O)c3)nc(C)n2)c1
InChIKey: BKZZCSWWWLVMJX-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 335.41, ALogP 4.34, HBA 5, HBD 2, PSA 67.27, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(S(=O)(=O)N(CC#N)C(=O)OC(C)(C)C)c3)nc(C)n2)c1
InChIKey: MCWORKDRJZDHEW-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 537.64, ALogP 5.08, HBA 9, HBD 1, PSA 134.51, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(N[C@@H](C)c3cccc(C(F)(F)F)c3)nc(C)n2)c1
InChIKey: RIXFRHVYCSTLMW-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 387.41, ALogP 5.65, HBA 4, HBD 1, PSA 47.04, QED 0.61
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(C)n2)c1
InChIKey: NTAHKXLCXAWVAN-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 403.4, ALogP 5.53, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COCc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: WEVPTBSPKBILIS-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 5.09, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cc(OC)c(OC)c(OC)c3)nc(C)n2)c1
InChIKey: HBGNTANOHXWVTC-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 409.49, ALogP 4.66, HBA 7, HBD 1, PSA 74.73, QED 0.58
Compound (SMILES): COC(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C(C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIKey: BXFJTHIPWRNHRN-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 570.67, ALogP 4.73, HBA 10, HBD 1, PSA 137.02, QED 0.36
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cc(OC)ccc3Cl)nc(C)n2)c1
InChIKey: GFVNVKDDYHQZIC-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 383.88, ALogP 5.3, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(NC3CCCc4ccccc43)nc(C)n2)c1
InChIKey: QUXWHQILHNFPCI-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 345.45, ALogP 4.95, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4cc[nH]c4c3)nc(C)n2)c1
InChIKey: SEKPAVDMIUHPJA-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 358.45, ALogP 5.12, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(Nc3cccc4ccccc34)nc(C)n2)c1
InChIKey: SKEKTTMSAPFEHM-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 341.41, ALogP 5.36, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1cccc(-c2cc(N[C@H]3CCCc4ccccc43)nc(C)n2)c1
InChIKey: QUXWHQILHNFPCI-FQEVSTJZSA-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 4.95, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(OC(F)(F)F)c2)n1
InChIKey: YURQEMWZJBOZJT-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): COc1cccc(-c2cc(NC(C)c3cccc(NCC(=O)O)c3)nc(C)n2)c1
InChIKey: IYRQPINBMQEPEP-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 392.46, ALogP 4.13, HBA 6, HBD 3, PSA 96.37, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)cn1
InChIKey: VOCNRPSKUVPJCF-CALCHBBNSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 518.01, ALogP 4.83, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2F)C[C@H](C)O1
InChIKey: DIJHIJMLWZYVAL-IYBDPMFKSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 519.98, ALogP 3.76, HBA 6, HBD 1, PSA 102.65, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3cocn3)cc2)cn1
InChIKey: SVGOTDQNYSIGHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.39, HBA 6, HBD 1, PSA 102.16, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)cc2)c[n+]1[O-]
InChIKey: RUOFJKXDQYEWCJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 487.97, ALogP 3.15, HBA 6, HBD 1, PSA 102.65, QED 0.33
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIKey: AUCCSTCHDWDFTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.93, ALogP 3.74, HBA 6, HBD 1, PSA 88.6, QED 0.55
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[nH]n3)cc2F)CCOCC1
InChIKey: SYPVLEFCVYUKGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 477.95, ALogP 4.3, HBA 5, HBD 2, PSA 101.15, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2F)C[C@H](C)O1
InChIKey: DFMFBKHBACRILC-IYBDPMFKSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 503.98, ALogP 4.52, HBA 6, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccc[n+]([O-])c3)cc2)CCOCC1
InChIKey: RAMAQVUCIPMWQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.98, ALogP 4.07, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)c[n+]1[O-]
InChIKey: ITIVVPSRJXMQDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501, ALogP 4.38, HBA 5, HBD 1, PSA 99.41, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)n1
InChIKey: DEJQEPBWGLUZJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): O=C(c1cccnc1)c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: OAVHJORNCVCOLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 3.23, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1cocn1
InChIKey: NQUCDXFIYNUFOU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccccn3)cc2)CCOCC1
InChIKey: XFAMXEZYVPBVMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)CCOCC1
InChIKey: IURAIAJMBHUDBN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(CCc2ncco2)cc1
InChIKey: ZOUPHAYDPRGXKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 4.54, HBA 6, HBD 1, PSA 102.16, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cn1
InChIKey: JDQACCWHYLNTAT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1ncco1
InChIKey: KXUMINWXDVBKRS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[nH]n2)cc1
InChIKey: RQXYQJPSWSQVJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 417.92, ALogP 4.39, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1)c1ncco1
InChIKey: QZUDQWONANYOHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 497.96, ALogP 4.32, HBA 6, HBD 1, PSA 116.21, QED 0.23