lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2cc(N3CCC4(CCOC4)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: RBWRVNPDNINKKR-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.45, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4COC[C@H]4C3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: RQRYGHOHJAZICZ-BETUJISGSA-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 404.42, ALogP 2.01, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)cc(N3CCC3)n2)cc1OC(F)F
InChIKey: CYIHXHFGUNLYTE-IGOJGBNBSA-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 429.47, ALogP 2.58, HBA 7, HBD 1, PSA 76.74, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)cc(C3CC3)n2)cc1OC(F)F
InChIKey: SPXKRWVYKQJUPU-IGOJGBNBSA-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 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 414.46, ALogP 3.25, HBA 6, HBD 1, PSA 73.5, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: PYJVZSQDFXTWBM-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 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 429.47, ALogP 2.72, HBA 7, HBD 1, PSA 76.74, QED 0.76
Compound (SMILES): COC1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC3)n2)C1
InChIKey: JBNCCCIRNWKMII-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 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 392.41, ALogP 2.16, HBA 8, HBD 1, PSA 89.63, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3CCC3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: VRUKRUKFGCHIMX-NSHDSACASA-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 380.37, ALogP 2.48, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc(N3CCC3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: FIXNKCBJJXEGJM-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.36, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(N3CCC3)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: DKORNSQCEGPLPQ-PHIMTYICSA-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 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 398.36, ALogP 2.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5CCOC5)C[C@@H]43)nc(C3CC3)n2)cc1OC(F)F
InChIKey: RGEFPLPFUWQZLY-XUUTUVKVSA-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 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 429.47, ALogP 3.03, HBA 7, HBD 1, PSA 86.39, QED 0.76
Compound (SMILES): CO[C@@H](C)CN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: HCJBGWXPBXLKID-OPRWKUAOSA-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 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 431.49, ALogP 3.28, HBA 7, HBD 1, PSA 86.39, QED 0.69
Compound (SMILES): CC(C)(O)CN1CC(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)c2)C1
InChIKey: ZJNLXEPKLXPDPZ-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 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 404.46, ALogP 3.37, HBA 6, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): COCCN1CC(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)c2)C1
InChIKey: XZKKBYFBNWYYKR-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 390.43, ALogP 3.25, HBA 6, HBD 1, PSA 73.5, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CCC3)n2)cc1OC(F)F
InChIKey: OVGDXYLEMZPCEU-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 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 403.43, ALogP 2.34, HBA 7, HBD 1, PSA 76.74, QED 0.79
Compound (SMILES): Cc1nccn1-c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIKey: UNKBJQJUXHOOJI-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.41, ALogP 2.81, HBA 8, HBD 1, PSA 94.98, QED 0.7
Compound (SMILES): Cc1nccn1-c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: CYXOVHMKQULCPE-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 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.35, ALogP 3.09, HBA 7, HBD 1, PSA 91.74, QED 0.75
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1
InChIKey: GBEPGNYMAAUMDC-FIRGRZAASA-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 429.52, ALogP 4.12, HBA 7, HBD 1, PSA 86.39, QED 0.63
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1
InChIKey: RNOGQGIHAFAUBK-UNWPMLMHSA-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 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 430.51, ALogP 3.51, HBA 8, HBD 1, PSA 99.28, QED 0.63
Compound (SMILES): COCCN1CCC(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CC1
InChIKey: AYLVUWUUOLVRDJ-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 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.48, ALogP 3.43, HBA 7, HBD 1, PSA 86.39, QED 0.7
Compound (SMILES): Nc1ncc(-c2cc(N3CC4(CCOC4)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIKey: LBZJWELIPCKOQY-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 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.42, ALogP 2.16, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): COC1(C)CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC3)n2)C1
InChIKey: PCNKOXPPXIMVBU-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.41, ALogP 2.16, HBA 8, HBD 1, PSA 89.63, QED 0.8
Compound (SMILES): COC1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC3)n2)C1
InChIKey: ZTFFJBKAVMNUSL-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 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.38, ALogP 1.77, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): COC1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C1
InChIKey: GOJRJMPDQDDFTC-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 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.37, ALogP 2.43, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(N3CC(F)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: NXBSFCMVSXEVPP-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 351.33, ALogP 2.76, HBA 6, HBD 1, PSA 77.16, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)c2c1OCC2
InChIKey: VUXDXUNNAMLKII-HOAMVYINSA-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 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 392.46, ALogP 1.63, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CC(Oc1cc(-c2cc(N3CCC3)nc(C3CC3)n2)cnc1N)c1ccccn1
InChIKey: MYOVJXZQZZKTST-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 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 388.48, ALogP 3.74, HBA 7, HBD 1, PSA 90.05, QED 0.69
Compound (SMILES): CC(Oc1cc(-c2cc(N3CCC3)nc(C3CC3)n2)cnc1N)c1nccs1
InChIKey: NTTIQHRWNZJZDF-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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 394.5, ALogP 3.8, HBA 8, HBD 1, PSA 90.05, QED 0.68
Compound (SMILES): CC(Oc1cc(-c2cc(N3CCC3)nc(C3CC3)n2)cnc1N)c1ccn(C)n1
InChIKey: MZJBFIVZVMPMRG-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 nM (pChEMBL 8)
Descriptors: MW 391.48, ALogP 3.08, HBA 8, HBD 1, PSA 94.98, QED 0.69
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC(OC)C2)n1
InChIKey: FWTPOLDTWLLZND-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.36, ALogP 2.12, HBA 7, HBD 1, PSA 86.39, QED 0.85
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CC(F)C2)n1
InChIKey: QTEDDZWFUHQERY-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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.32, ALogP 2.44, HBA 6, HBD 1, PSA 77.16, QED 0.9
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(C2CC2)n1
InChIKey: LAKLLVCKKJWLGJ-GJZGRUSLSA-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 434.47, ALogP 2.93, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): COCCN1C[C@@H]2CN(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C[C@@H]21
InChIKey: MUXKDSWXOGTCOJ-ZBFHGGJFSA-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 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 432.48, ALogP 2.37, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): COC1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1
InChIKey: WHDOQWUPCQDZFA-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 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 404.42, ALogP 2.16, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CN(C4CCOC4)C[C@@H]32)n1
InChIKey: QTIPCEBKBHFQIU-TYCZGQAESA-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 417.46, ALogP 2.72, HBA 7, HBD 1, PSA 86.39, QED 0.77
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: YZRPVQGVHWXMDL-GJZGRUSLSA-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 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)C3)cc(C3CC3)n2)cc1OC(F)F
InChIKey: RSJOHNHJSZDFEU-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 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.45, ALogP 3.39, HBA 6, HBD 1, PSA 73.5, QED 0.8
Compound (SMILES): COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(C2CC2)n1
InChIKey: GJWBJCCFORGZSV-GJZGRUSLSA-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 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 450.47, ALogP 2.81, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): CC1CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: YNXQMEOOIAVACB-VNXPTHQBSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.45, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Cc1csc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)n1
InChIKey: IZSWOHGDYNYOSX-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 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.53, ALogP 4.11, HBA 8, HBD 1, PSA 90.05, QED 0.66
Compound (SMILES): COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CC1C
InChIKey: DTEGZFXHGOLDKD-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 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.49, ALogP 2.76, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): CC1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CCN1C1COC1
InChIKey: CPWAXZRSOYLLDI-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 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CN(CC(C)O)C[C@@H]32)n1
InChIKey: VDFSZXGVPFLXPY-HHTXZJQKSA-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 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 405.45, ALogP 2.31, HBA 7, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(C3CC4CC(C3)CN(C3COC3)C4)nc(C3CC3)n2)cc1OC(F)F
InChIKey: FSXCTOOYHGALQD-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 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 457.53, ALogP 3.81, HBA 7, HBD 1, PSA 86.39, QED 0.71
Compound (SMILES): COCCN1CC2CC(CC(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C2)C1
InChIKey: IXEVUIXPSMLDHZ-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 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.54, ALogP 4.06, HBA 7, HBD 1, PSA 86.39, QED 0.64
Compound (SMILES): COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C(C)C1
InChIKey: STVDXMOVKVJSHD-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 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 434.49, ALogP 2.76, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: ADILCYSDZPCUMZ-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.49, ALogP 4.28, HBA 6, HBD 1, PSA 91.02, QED 0.4
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: VFBIKSRJAYHXKT-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.94, ALogP 4.92, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: UQYHBYGMRLHCGS-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.51, ALogP 3.84, HBA 7, HBD 1, PSA 94.26, QED 0.51
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: RKEYNFCXIQULBK-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.96, ALogP 4.48, HBA 6, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
InChIKey: WPWVBCPZYOIHFC-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.4, ALogP 4.12, HBA 6, HBD 1, PSA 70.47, QED 0.59
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: OKAQLHMRGWUDIT-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.91, ALogP 4.35, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: IUPZDWCKTBBVGT-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.47, ALogP 3.7, HBA 7, HBD 1, PSA 100.25, QED 0.52
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2
InChIKey: WVPHGHJKJLNEEZ-FQEVSTJZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.58, ALogP 4.84, HBA 7, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: QBJKBZBEHOZUTC-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.52, ALogP 4.67, HBA 6, HBD 1, PSA 91.02, QED 0.38
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: BVHLHXNYDYAUQE-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.53, ALogP 4.53, HBA 6, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: QLXSZTKJEPKLTH-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.96, ALogP 5.31, HBA 5, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-c3cnco3)cc1)CC2
InChIKey: IXQLYWHKUGBYAE-IBGZPJMESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 561.56, ALogP 5.31, HBA 7, HBD 1, PSA 93.26, QED 0.32
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3ccccn3n1)CC2
InChIKey: LVADPRNCVJUMEX-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.54, ALogP 4.3, HBA 7, HBD 1, PSA 84.53, QED 0.39
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)CCC(=O)N3)CC2
InChIKey: RJUYGBKLPBHDEW-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.58, ALogP 4.54, HBA 6, HBD 2, PSA 96.33, QED 0.44
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2
InChIKey: VFLQFQQOOMTJOP-IBGZPJMESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CCC(Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
InChIKey: RSMACJLDIQWSPI-UHFFFAOYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 487.39, ALogP 4.37, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): COn1c(NCc2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: CADAXEOYIBAPKS-UHFFFAOYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 459.33, ALogP 3.42, HBA 6, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): COn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: LWTQRTAXQXHFLA-UHFFFAOYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.89, ALogP 3.78, HBA 6, HBD 1, PSA 76.46, QED 0.59