lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)s1
InChIKey: ZKUAVPQZOHMLSJ-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.52, ALogP 3.51, HBA 9, HBD 1, PSA 102.94, QED 0.66
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H](Oc4ccccc4)C3)n2)cn1
InChIKey: GLGYOBAGODVMMF-UHOSZYNNSA-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 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.5, ALogP 2.15, HBA 9, HBD 1, PSA 102.52, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: JJKDLYIPJPJAKU-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 459.5, ALogP 1.84, HBA 9, HBD 1, PSA 92.87, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: JNPTTWRFBIYWHB-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 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.47, ALogP 2.09, HBA 9, HBD 1, PSA 92.87, QED 0.62
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(CC(F)F)n2)cc1OC(F)F
InChIKey: PMQMACUQTFYYKT-UWVGGRQHSA-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 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.35, ALogP 2.51, HBA 7, HBD 1, PSA 86.39, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: DTORBOCXYSUPLD-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 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 497.5, ALogP 2.48, HBA 9, HBD 1, PSA 92.87, QED 0.6
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4CCOCC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: PYGXQEBZMXTAIN-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 = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 473.53, ALogP 2.23, HBA 9, HBD 1, PSA 92.87, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: BQNBJWVJIZMVDZ-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): CC(c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1)C1CC1
InChIKey: RLAIRULBDVLNFP-RYQGGHCKSA-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 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 403.43, ALogP 3.21, HBA 7, HBD 1, PSA 86.39, QED 0.79
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-QAJFTPDKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
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-KQHSUYLTSA-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 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.44, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3C[C@@H](F)[C@H](F)C3)n2)cc1OC(F)F
InChIKey: UMGMJHCVBGLYNL-HUUCEWRRSA-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 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.47, ALogP 1.74, HBA 9, HBD 1, PSA 92.87, QED 0.62
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: JHTISBJITZVGMM-AWEZNQCLSA-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 465.48, ALogP 1.79, HBA 9, HBD 1, PSA 92.87, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: UMGMJHCVBGLYNL-GASCZTMLSA-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 483.47, ALogP 1.74, HBA 9, HBD 1, PSA 92.87, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: JZRAXDWKSDFHOC-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 391.42, ALogP 3, HBA 7, HBD 1, PSA 86.39, QED 0.86
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CC(N4CCOCC4)C[C@@H]32)n1
InChIKey: JJHDDWHUMVENTB-UXXILSCQSA-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.49, ALogP 3.11, HBA 7, HBD 1, PSA 86.39, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3C[C@@H](F)[C@@H](F)C3)n2)cc1OC(F)F
InChIKey: SCQHGYDRXQENAJ-LPWJVIDDSA-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 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 440.4, ALogP 2.2, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3(C(F)(F)F)CC=NN3)n2)cc1OC(F)F
InChIKey: GBLQUKSHZVQYLC-QMZNTLOPSA-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.39, ALogP 2.44, HBA 9, HBD 2, PSA 110.78, QED 0.64
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCCCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: MQQXQFTUPVMKEE-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 481.5, ALogP 3.24, HBA 8, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: ZRYPIAWEZZFVCL-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 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 468.46, ALogP 2.76, HBA 8, HBD 1, PSA 89.63, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCCC3)n2)cc1OC(F)F
InChIKey: XNYLVORVXLHCSD-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.43, ALogP 3.36, HBA 7, HBD 1, PSA 86.39, QED 0.82
Compound (SMILES): CCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: FUBHWJMCZYBNRU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 529.69, ALogP 4.74, HBA 6, HBD 0, PSA 78.87, QED 0.25
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(CC)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: YPNIOZIAGGOMAW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.69, ALogP 4.74, HBA 6, HBD 0, PSA 78.87, QED 0.25
Compound (SMILES): CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: IJNASTIDRONSQX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.63, ALogP 3.96, HBA 6, HBD 0, PSA 78.87, QED 0.31
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
InChIKey: QCALWHVVQFDVCG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 581.72, ALogP 4.72, HBA 7, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccoc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
InChIKey: YSYOYMXDOKCTDM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 571.68, ALogP 4.32, HBA 8, HBD 0, PSA 101.12, QED 0.2
Compound (SMILES): CN(CCN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2C)Cc1ccncc1)C(=O)c1ccccc1.Cl.Cl
InChIKey: KJMBLIYINJNYGO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 557.7, ALogP 4.09, HBA 6, HBD 0, PSA 86.29, QED 0.26
Compound (SMILES): Cc1ccccc1CN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2C)CCc1cccnc1.Cl.Cl
InChIKey: HKJKUNDSZREHRQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.67, ALogP 4.87, HBA 5, HBD 0, PSA 65.98, QED 0.29
Compound (SMILES): CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccnc4ccccc34)ccc21.Cl.Cl.Cl
InChIKey: VGQAWTWLDNYFHF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.69, ALogP 5.11, HBA 6, HBD 0, PSA 78.87, QED 0.2
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3C)ccc21.Cl.Cl.Cl
InChIKey: BZZNGQXPAACLLS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 529.69, ALogP 4.65, HBA 6, HBD 0, PSA 78.87, QED 0.27
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3c(=O)ccc4ccccc43)Cc3ccncc3)ccc21
InChIKey: WOOQITHNVSFGKK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 581.72, ALogP 4.72, HBA 7, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccsc4c3=O)Cc3ccncc3)ccc21
InChIKey: FBMPLKHXFQTJNM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 587.75, ALogP 4.78, HBA 8, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccc(C#N)cc3)ccc21
InChIKey: MGRLWDRGBXQTMU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.74, ALogP 5.2, HBA 7, HBD 0, PSA 98.88, QED 0.17
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccsc3)ccc21
InChIKey: KYZSDKSHODHMRD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 586.76, ALogP 5.39, HBA 7, HBD 0, PSA 75.09, QED 0.17
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccco3)ccc21
InChIKey: BORCZNYMAGQEGS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 570.69, ALogP 4.92, HBA 7, HBD 0, PSA 88.23, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccccc3)ccc21
InChIKey: NYSHIPDVLVFILL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.67, ALogP 4.95, HBA 5, HBD 0, PSA 65.98, QED 0.27
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3cccc(C#N)c3)ccc21
InChIKey: OXMXIXOKIIPOHL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 0, PSA 89.77, QED 0.26
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccccc3-c3cccnc3)ccc21
InChIKey: HUIYSGLQEYEPFI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 591.76, ALogP 6.01, HBA 6, HBD 0, PSA 78.87, QED 0.15
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccoc4c3=O)Cc3ccc(C#N)cc3)ccc21
InChIKey: UVMFWOKHXJEFRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 595.7, ALogP 4.79, HBA 8, HBD 0, PSA 112.02, QED 0.18
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccoc4c3=O)Cc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: ALRMPHHZEVRXDO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 638.69, ALogP 5.94, HBA 7, HBD 0, PSA 88.23, QED 0.15
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccoc4c3=O)Cc3ccccc3C)ccc21
InChIKey: PZCYDKAVVVBKMA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 584.72, ALogP 5.23, HBA 7, HBD 0, PSA 88.23, QED 0.18
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccoc4c3=O)Cc3cccs3)ccc21
InChIKey: QEBMMPNMOSIUKC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 576.72, ALogP 4.98, HBA 8, HBD 0, PSA 88.23, QED 0.18
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
InChIKey: IZBBPKRHWWFHSH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 585.71, ALogP 4.62, HBA 8, HBD 0, PSA 101.12, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3)ccc21
InChIKey: CVPXSNZJVBVYFQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 571.68, ALogP 4.32, HBA 8, HBD 0, PSA 101.12, QED 0.2
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4sccc4c3=O)Cc3cccnc3)ccc21
InChIKey: CHQGILRQWLEPAK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.75, ALogP 4.78, HBA 8, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4oc(C)cc4c3=O)Cc3cnccc3C)ccc21
InChIKey: DKGJAPVNCYKUEE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 599.73, ALogP 4.93, HBA 8, HBD 0, PSA 101.12, QED 0.18
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21
InChIKey: HKOFDZHMCAXCDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 585.71, ALogP 4.62, HBA 8, HBD 0, PSA 101.12, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4occc4c3=O)Cc3cnccc3C)ccc21
InChIKey: ARVVRGOQCPEOLW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.71, ALogP 4.62, HBA 8, HBD 0, PSA 101.12, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4sccc4c3=O)Cc3cccnc3C)ccc21
InChIKey: CBJBDCXJQSNMSZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 601.77, ALogP 5.09, HBA 8, HBD 0, PSA 87.98, QED 0.18
Compound (SMILES): CCCc1ncccc1CN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC)CCn1ccc2oc(C)cc2c1=O.Cl.Cl
InChIKey: CDVFXKNCNBTLGA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 627.79, ALogP 5.58, HBA 8, HBD 0, PSA 101.12, QED 0.14
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)S(=O)(=O)c3ccccc3)ccc21.Cl
InChIKey: NSPWCRPDGWVQPY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 564.71, ALogP 4.14, HBA 6, HBD 0, PSA 100.12, QED 0.26
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4occc4c3=O)Cc3ccc(C)nc3C)ccc21.Cl.Cl
InChIKey: JYARMIMOJHILNZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 599.73, ALogP 4.93, HBA 8, HBD 0, PSA 101.12, QED 0.18
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)C(=O)c3ccccc3)ccc21.Cl
InChIKey: GCLFKWPLPHFPAN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 528.65, ALogP 4.59, HBA 5, HBD 0, PSA 83.05, QED 0.28
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)S(=O)(=O)c3ccccc3)ccc21
InChIKey: CMPJAGCXBOHFAF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of full-length human potassium channel Kv1.5 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 630.77, ALogP 4.52, HBA 7, HBD 0, PSA 109.23, QED 0.18
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.Cl
InChIKey: HJLJLHNZSSFTEL-NTISSMGPSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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.Cl
InChIKey: MIDAYWMQHTVYSD-NTISSMGPSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.94, ALogP 4.92, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: GPVXFECHTYRHPG-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 481.38, ALogP 4.55, HBA 5, HBD 1, PSA 67.23, QED 0.54
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.Cl
InChIKey: NDWLWQHPBFHMPF-RSAXXLAASA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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.Cl
InChIKey: ICASRNLWNJGQBL-RSAXXLAASA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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.Cl
InChIKey: KGNVSMGYVIONPK-RSAXXLAASA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: WOMVDTYTOSGQKS-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity against human GPR10 receptor expressed in HEK293 cells assessed as inhibition of PrRP-induced intracellular calcium mobilization pre-incubated for 15 mins before PrRP addition by Fluo-8 dye based fluorescence imaging plate reader method
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.36, ALogP 3.98, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl
InChIKey: GZYNJVMETMJIOC-UQKRIMTDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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.Cl
InChIKey: VBWKFAXAWXUSQQ-UQKRIMTDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIKey: OAKGSJNBUNMMMG-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.46, ALogP 4.59, HBA 7, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: UGYLMEUHQNXYJB-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.94, ALogP 4.74, HBA 6, HBD 1, PSA 76.46, QED 0.51
Compound (SMILES): CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: PKZJUTACMITOGZ-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.5, ALogP 3.95, HBA 7, HBD 1, PSA 100.25, QED 0.54
Compound (SMILES): CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: TUNWVDSPXXVZAA-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.49, ALogP 4.09, HBA 7, HBD 1, PSA 100.25, QED 0.48
Compound (SMILES): CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-c3cnco3)cc1)CC2
InChIKey: ADBZYMOKGJVIQN-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 553.54, ALogP 4.74, HBA 8, HBD 1, PSA 102.49, QED 0.35
Compound (SMILES): CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2
InChIKey: HHJIRLUNLPSAJO-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.57, ALogP 4.69, HBA 8, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N1CCCC1)CN(C(=O)c1ccc(C#N)cc1)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: UTZHXZWWDPLZNV-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 536.56, ALogP 4.24, HBA 7, HBD 1, PSA 94.26, QED 0.52
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N1CCCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: UKUPQDJSUUDRIY-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.55, ALogP 4.38, HBA 7, HBD 1, PSA 94.26, QED 0.47
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: TTYPSQMIKGPQGE-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.48, ALogP 3.56, HBA 7, HBD 1, PSA 100.25, QED 0.58
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2
InChIKey: CAJBULXBCHTSHU-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 536.94, ALogP 4.11, HBA 7, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)CSc1ccc(Cl)cc1)CC2
InChIKey: NRCGHCDQRHLLQE-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.01, ALogP 4.82, HBA 7, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)CCc1ccc(Cl)cc1)CC2
InChIKey: NFKQBFPTPKKCGZ-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 534.97, ALogP 4.66, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)/C=C/c1ccc(Cl)cc1)CC2
InChIKey: AWAUQRUBWDSGPH-SRXKAHCNSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.95, ALogP 4.75, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)c(C)c1)CC2
InChIKey: YUDUDNNKQJKTLW-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.94, ALogP 4.65, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2.Cl.Cl
InChIKey: VKZZTMCAEMAWPE-FJSYBICCSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIKey: XFPKKWOGUVXBDL-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.93, ALogP 5.09, HBA 7, HBD 1, PSA 89.6, QED 0.37
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)s1)CC2
InChIKey: AYOROMCOKBCBBM-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 492.52, ALogP 4.06, HBA 7, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)s1)CC2
InChIKey: NUWZTQHXTNFRCY-LBPRGKRZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.94, ALogP 4.41, HBA 7, HBD 1, PSA 76.46, QED 0.55
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.Cl
InChIKey: PWWQROCSSHFYQD-LMOVPXPDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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.Cl
InChIKey: DOVJEPMJHHJJPQ-FERBBOLQSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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.Cl
InChIKey: QIXDSDBJVBXOGC-LMOVPXPDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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.Cl
InChIKey: RKIIWHLLYWOEMF-FYZYNONXSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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.Cl
InChIKey: HRCWRLGOKBAQTR-FERBBOLQSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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.Cl
InChIKey: ZBRMWBFZLTWTRV-FERBBOLQSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
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): O=C(CNc1cccc(Cl)c1)NNCc1ccncc1
InChIKey: HWNUYPUPLZAAMD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.75, ALogP 1.97, HBA 4, HBD 3, PSA 66.05, QED 0.71
Compound (SMILES): O=C(CNc1cccc(C(=O)Nc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: XHFJYOGNWBJZAX-ZVHZXABRSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.9, HBA 5, HBD 3, PSA 95.48, QED 0.44
Compound (SMILES): O=C(CNc1cccc(C(=O)Nc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: VRKITNLDCQGIJI-NSKAYECMSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.31, ALogP 4.2, HBA 5, HBD 3, PSA 95.48, QED 0.38
Compound (SMILES): CC(Nc1cccc(Oc2ccccc2)c1)C(=O)N/N=C/c1c(Cl)cncc1Cl
InChIKey: LBHZZDVMWFZSMW-OPEKNORGSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 5.13, HBA 5, HBD 2, PSA 75.61, QED 0.4
Compound (SMILES): CC(Nc1cccc(Oc2ccccc2)c1)C(=O)N/N=C/c1ccncc1
InChIKey: SPQITYFQEDHYPS-HZHRSRAPSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.82, HBA 5, HBD 2, PSA 75.61, QED 0.5
Compound (SMILES): COc1cc(NCC(=O)N/N=C/c2ccncc2)cc(OC)c1
InChIKey: QQHQTMAMSKYKDY-VXLYETTFSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 1.66, HBA 6, HBD 2, PSA 84.84, QED 0.6
Compound (SMILES): CN(C)C(=O)Oc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: IEROEEITIHTRKG-RGVLZGJSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.7, HBA 6, HBD 2, PSA 95.92, QED 0.62
Compound (SMILES): CNc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: HZKAPKKKJAJPQR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 423.45, ALogP 3.08, HBA 7, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): O=C(O)C1C(c2c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc23)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: NYRAATDDHGRRNZ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 587.02, ALogP 5.64, HBA 6, HBD 4, PSA 128.2, QED 0.17
Compound (SMILES): O=C(O)C1CC23C(Cl)C(Cl)C(Cl)C(Cl)C2(CC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12)C3(Cl)Cl
InChIKey: PRQKLNWDZMXELK-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.13, ALogP 6.2, HBA 6, HBD 4, PSA 128.2, QED 0.15
Compound (SMILES): O=C(O)c1ccccc1-c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: QCGYJIWVJKJCCH-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.31, ALogP 3.38, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): O=C1C=CC2C(=C1O)Oc1c(ccc(O)c1O)/C2=C\C=C(O)O
InChIKey: CWBYMLFZPXXIAI-CLTKARDFSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.27, ALogP 2.36, HBA 7, HBD 5, PSA 127.45, QED 0.4