lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1SC(F)(F)F.O=CO
InChIKey: PGXKZWBUBAZDCL-FXMYHANSSA-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 409.44, ALogP 3.59, HBA 7, HBD 1, PSA 77.16, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC(F)(F)C4C3)n2)cc1OC(F)F
InChIKey: NEXYDZGOWLJGRG-QPPOZKHWSA-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 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.44, ALogP 2.79, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3CC4F)n2)cc1OC(F)F
InChIKey: ODFPHZVSPFASLT-SNCKBNSDSA-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 = 9.96 nM (pChEMBL 8)
Descriptors: MW 448.45, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3CC4(F)F)n2)cc1OC(F)F
InChIKey: CRHRHJFNEGFTGH-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 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 466.44, ALogP 2.93, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CCOC4)C3)n2)cc1OC(F)F
InChIKey: VNWPMARRCPCDFQ-OREHTWHSSA-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 460.49, ALogP 2.32, HBA 9, HBD 1, PSA 98.86, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC3)COC4)n2)cc1OC(F)F
InChIKey: XKOKJUMONYGZRQ-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 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.49, ALogP 2.32, HBA 9, HBD 1, PSA 98.86, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCOC4)C3)n2)cc1OC(F)F
InChIKey: SQPYJVMJIKCNOY-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 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.46, ALogP 1.93, HBA 9, HBD 1, PSA 98.86, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCCOC4)C3)n2)cc1OC(F)F
InChIKey: KTJCRRZCCSICDS-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 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.49, ALogP 2.32, HBA 9, HBD 1, PSA 98.86, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCOCC4)C3)n2)cc1OC(F)F
InChIKey: YRMCZNBOQAWBFB-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 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 460.49, ALogP 2.32, HBA 9, HBD 1, PSA 98.86, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: ZMGKKKREYUEXAS-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 439.41, ALogP 3.6, HBA 7, HBD 1, PSA 86.39, QED 0.71
Compound (SMILES): CC1CCCCN1C1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(F)C3)n2)C1
InChIKey: WOBGYKRLVNBHKI-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 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 495.53, ALogP 3.63, HBA 8, HBD 1, PSA 83.64, QED 0.61
Compound (SMILES): C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(C(F)(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: USYJIBLHVJKTEG-WTOJCKNJSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.43, ALogP 3.06, HBA 7, HBD 1, PSA 80.4, QED 0.74
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(C(F)(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: USYJIBLHVJKTEG-JMERFSKESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.43, ALogP 3.06, HBA 7, HBD 1, PSA 80.4, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: QTHGIRRWCYXJPG-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 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.42, ALogP 2.79, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F
InChIKey: FCIJGJWNQTYELT-ZDUSSCGKSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.43, ALogP 2.5, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: ASTAAYRGBXIEJH-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 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.45, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1SC(F)(F)F
InChIKey: KTCSZRUVBIOCET-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 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.46, ALogP 3.56, HBA 8, HBD 1, PSA 80.4, QED 0.53
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC=C(F)C3)n2)cc1OC(F)F
InChIKey: UCCJXIONNYBWBZ-STQMWFEESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 420.4, ALogP 2.37, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@H](N4CCOCC4)C3)n2)C1
InChIKey: ZOHMJPPPZIDZSZ-ZBVLSHQLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.52, ALogP 3.24, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc([C@H]3C[C@@H](N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: LMMWKXQJOXQXSY-UKMLZYKCSA-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 = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 494.49, ALogP 3.29, HBA 8, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc([C@H]3C[C@H](N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: LMMWKXQJOXQXSY-TUUVXOQKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.49, ALogP 3.29, HBA 8, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1F
InChIKey: DIEMOAODDWNPGF-IFFXXYNGSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.44, ALogP 2.49, HBA 8, HBD 1, PSA 89.63, QED 0.76
Compound (SMILES): C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@@H](N4CCOCC4)C3)n2)C1
InChIKey: ZOHMJPPPZIDZSZ-KKAKJJSRSA-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 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 478.52, ALogP 3.24, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@@H](N4CCOCC4)C3)n2)C1
InChIKey: ZOHMJPPPZIDZSZ-UIMAMFOWSA-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 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 478.52, ALogP 3.24, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCCOCC3)n2)C1
InChIKey: NFFKMNVVPSXMLO-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 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.45, ALogP 2.89, HBA 8, HBD 1, PSA 89.63, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CC(F)(F)C3)n2)cc1OC(F)F
InChIKey: MOUIMNNDASURRN-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468.46, ALogP 2.76, HBA 8, HBD 1, PSA 89.63, QED 0.65
Compound (SMILES): CC1(O)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: OKYQVFDCSQKESJ-CFLSSUJWSA-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 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.45, ALogP 1.66, HBA 9, HBD 2, PSA 109.86, QED 0.73
Compound (SMILES): COc1cc(Cl)ccc1C(=O)N1CCc2nc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)n(OC)c(=O)c2C1
InChIKey: WWYPZAXBISKTNF-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.94, ALogP 4.35, HBA 7, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2
InChIKey: LVWFGIIPYWSKIX-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.54, ALogP 4.3, HBA 8, HBD 1, PSA 89.35, QED 0.41
Compound (SMILES): CC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: RMCMJYMCJCVXLK-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 557.55, ALogP 4.73, HBA 7, HBD 1, PSA 100.25, QED 0.42
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2.Cl.Cl
InChIKey: SIXQOUDXMQSDCN-TXEPZDRESA-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 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cnc3ccccc3c1)CC2
InChIKey: IVSFHOPYUVFWPS-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.52, ALogP 4.24, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)c(OC)n1
InChIKey: WSDFAEVOFGBGJE-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.51, ALogP 3.1, HBA 9, HBD 1, PSA 107.81, QED 0.49
Compound (SMILES): CCC(Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1.Cl
InChIKey: PCZARCISWBLLJF-UHFFFAOYSA-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 = 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(N[C@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2
InChIKey: JAICWKJMHDECAE-OAHLLOKOSA-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 503.39, ALogP 3.75, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)COc1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
InChIKey: SRYZAQDJCDBTBA-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.43, ALogP 3.88, HBA 7, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OHAABHVUZHEBAH-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.56, ALogP 3.47, HBA 8, HBD 1, PSA 103.49, QED 0.52
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: MTSVINQPKDOIEB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.53, ALogP 4.53, HBA 6, HBD 1, PSA 91.02, QED 0.48
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2
InChIKey: SETNBHDBMFAPID-FQEVSTJZSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.58, ALogP 4.84, HBA 7, HBD 1, PSA 85.05, QED 0.33
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: FUISSRCACJORRF-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.52, ALogP 4.67, HBA 6, HBD 1, PSA 91.02, QED 0.36
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-c3cnco3)cc1)CC2
InChIKey: JRWFUPTWOZWCKM-IBGZPJMESA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.56, ALogP 5.31, HBA 7, HBD 1, PSA 93.26, QED 0.31
Compound (SMILES): COn1c(NC(c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: DCCOCVJECZDOOW-UHFFFAOYSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.41, ALogP 4.62, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)COc1ccc(Cl)cc1)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: DGBXASPVHIPQHM-NTISSMGPSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.98, ALogP 4.25, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)cc1)CC2
InChIKey: WNQPSJSRZQADEX-IBGZPJMESA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 508.54, ALogP 4.97, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIKey: QZDDDXIGZJGSQV-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.53, ALogP 4.39, HBA 7, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cnc3ccccc3c1)CC2
InChIKey: IRVFFPOJPJHIKW-IBGZPJMESA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)c(C)c1)CC2
InChIKey: HYAGGHWWMQKQAA-FQEVSTJZSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 522.57, ALogP 5.27, 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(OC)cc1)CC2
InChIKey: GKXULTSPVNRIHV-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.54, ALogP 4.67, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3ccccc3n1)CC2
InChIKey: SFYFPOUJZVTQOB-IBGZPJMESA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): COn1c(NC(CCC(F)(F)F)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: TXIZILNRJXXABT-UHFFFAOYSA-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.38, ALogP 5.3, HBA 6, HBD 1, PSA 76.46, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1
InChIKey: WZVABFGIISCZFI-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.52, ALogP 4.09, HBA 7, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)c(C)c1)CC2
InChIKey: NBBWMTCTNBMXIN-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.52, ALogP 4.31, HBA 6, HBD 1, PSA 76.46, QED 0.57
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)o1)CC2
InChIKey: HUYKTNHENPDMFA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.87, ALogP 3.94, HBA 7, HBD 1, PSA 89.6, QED 0.58
Compound (SMILES): C=Cc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1
InChIKey: COKHVEHQEAGIOJ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.51, ALogP 4.34, HBA 6, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)c(F)c1)CC2
InChIKey: UOCLFFRAGZKHRQ-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 504.48, ALogP 4.14, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1nc3ccccc3[nH]1)CC2
InChIKey: FGRPFJFQVPSNQU-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 534.54, ALogP 4.53, HBA 6, HBD 2, PSA 95.91, QED 0.35
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2
InChIKey: KPRNHGCGHVUBMU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 530.5, ALogP 3.46, HBA 8, HBD 1, PSA 94.92, QED 0.54
Compound (SMILES): COc1ccc2oc(C(=O)N3CCc4nc(N[C@@H](C)c5ccc(C(F)(F)F)cc5)n(OC)c(=O)c4C3)cc2c1
InChIKey: LUPZBZULIIFING-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.51, ALogP 4.45, HBA 8, HBD 1, PSA 98.83, QED 0.38
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)CCC(=O)N3C)CC2
InChIKey: RCWXKVVPAHXRSO-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.56, ALogP 3.6, HBA 7, HBD 1, PSA 96.77, QED 0.52
Compound (SMILES): COn1c(NCc2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl
InChIKey: YTMMLRDCYQJXKX-UHFFFAOYSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 459.33, ALogP 3.42, HBA 6, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: QJPOHXVSJHRSQM-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.55, ALogP 3.61, HBA 8, HBD 1, PSA 103.49, QED 0.47
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc(-c3cccs3)n(C)n1)CC2
InChIKey: FUIRXOGPVHEATL-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 558.59, ALogP 4.15, HBA 9, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3occc3n1C)CC2
InChIKey: YCSGFSXXQNVBQD-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 515.49, ALogP 3.78, HBA 8, HBD 1, PSA 94.53, QED 0.43
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C#N)cc1)CC2
InChIKey: XYQWZNLPGCRSKQ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.5, ALogP 3.33, HBA 8, HBD 1, PSA 109.48, QED 0.5
Compound (SMILES): COn1c(N[C@@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: RCEFCCQGIMGHCN-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.52, ALogP 2.89, HBA 7, HBD 1, PSA 100.25, QED 0.75
Compound (SMILES): COn1c(N[C@@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: BSLCHRBQEGZFJB-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.96, ALogP 3.53, HBA 6, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): COn1c(N[C@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: RCEFCCQGIMGHCN-OAHLLOKOSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.52, ALogP 2.89, HBA 7, HBD 1, PSA 100.25, QED 0.75
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3c(s1)=CCCC=3)CC2
InChIKey: FIEFCDCONVIYRN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.57, ALogP 3.11, HBA 7, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): COn1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: LNQGWRYOWDRACP-UHFFFAOYSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 532.95, ALogP 4.51, HBA 6, HBD 0, PSA 67.67, QED 0.49
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cccc(C#N)c1)CC2
InChIKey: WEFHEBXGGLIYGK-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.5, ALogP 4.14, HBA 6, HBD 1, PSA 91.02, QED 0.53
Compound (SMILES): COn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl
InChIKey: ORHYAGINPZTTLT-UHFFFAOYSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.89, ALogP 3.78, HBA 6, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1c(F)cccc1F)CC2
InChIKey: OGNQAKAKTCJBKU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.47, ALogP 4.55, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): COn1c(N[C@H](c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2
InChIKey: MXFUVWBKHNWQHI-DEOSSOPVSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 525.01, ALogP 3.73, HBA 8, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): COn1c(N[C@H](c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2
InChIKey: CQMGWYKAOYFMGL-VWLOTQADSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 533.03, ALogP 4.15, HBA 8, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): CC[C@H](Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: IDTGMFSYCLPJPT-NRFANRHFSA-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 529.49, ALogP 4.09, HBA 7, HBD 1, PSA 100.25, QED 0.48
Compound (SMILES): COn1c(N[C@H](c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1cc3ccccn3n1)CC2
InChIKey: ZLKSDPRCMGVKDQ-QHCPKHFHSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.99, ALogP 3.61, HBA 8, HBD 1, PSA 93.76, QED 0.43
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1c(F)cc(F)cc1F)CC2)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: KWMQFNWGZLXEOY-ZOWNYOTGSA-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 539.48, ALogP 4.25, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COn1c(N[C@H](c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)CCC(=O)N3C)CC2
InChIKey: QNUGGOIIAVMZKU-SANMLTNESA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 550.06, ALogP 3.87, HBA 7, HBD 1, PSA 96.77, QED 0.5
Compound (SMILES): COn1c(N[C@H](c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1cc3ccccc3cn1)CC2
InChIKey: BYPRTZBNLFRCBD-VWLOTQADSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.02, ALogP 4.51, HBA 7, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): CCOc1ccc(CNc2nc3c(c(=O)n2OC)CN(C(=O)c2ccc(C#N)cc2F)CC3)cc1
InChIKey: VUDHWWINOFDQDT-UHFFFAOYSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.5, ALogP 2.52, HBA 8, HBD 1, PSA 109.48, QED 0.56
Compound (SMILES): C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C(=O)N(C)C)cc1)CC2
InChIKey: MWJVPVRRNCQMER-IBGZPJMESA-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.6, ALogP 4.36, HBA 6, HBD 1, PSA 87.54, QED 0.43
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2.Cl
InChIKey: IBFKDDSFBSNCKP-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.99, ALogP 3.94, HBA 8, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): CCn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccccc21
InChIKey: WJJRVBYOGIZNJP-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.93, ALogP 5.48, HBA 4, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]2)cc1
InChIKey: JCARBOHBFYSHSE-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant CK-alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.49, ALogP 4.22, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)N(C)c3cc(C)cc(C)c3)[nH]2)cc1
InChIKey: FOYWVMZKNOBEMT-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant CK-alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.52, ALogP 4.24, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)[nH]2)cc1
InChIKey: BFHDCJINGRBYBF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant CK-alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.49, ALogP 3.62, HBA 7, HBD 2, PSA 98.36, QED 0.52
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cccc(OC)c3)[nH]2)cc1
InChIKey: BSVRWDRUQPDLJW-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant CK-alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.46, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NC3CC(C)(C)NC(C)(C)C3)[nH]2)cc1
InChIKey: QBSONGOPUVUPEF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant CK-alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.58, ALogP 3.39, HBA 6, HBD 3, PSA 91.93, QED 0.6
Compound (SMILES): Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4Cl)s3)cc2o1
InChIKey: GOPUDJORJSHVES-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 403.29, ALogP 6.42, HBA 4, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4F)s3)cc2o1
InChIKey: DKYBVDJELINRIP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.84, ALogP 5.91, HBA 4, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4c(F)cccc4F)s3)cc2o1
InChIKey: DXOBPHUQIBOKHF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 404.83, ALogP 6.05, HBA 4, HBD 1, PSA 55.13, QED 0.45
Compound (SMILES): Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: LWIUQSIQOBEIHH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.45, ALogP 5.86, HBA 4, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: RDEJYXRFEBACJU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.46, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: FDNBETUOBSTQCR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.91, ALogP 6.24, HBA 4, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(-c2cc3scnc3cc2Cl)s1
InChIKey: BPMPEFMAQOLROE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 406.87, ALogP 6.21, HBA 4, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(-c2cc3scnc3cc2Cl)s1
InChIKey: IZJNQHNFNWKYND-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 405.33, ALogP 6.58, HBA 4, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2cc3scnc3cc2Cl)s1
InChIKey: GAWNHZKICVYPFO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.88, ALogP 6.07, HBA 4, HBD 1, PSA 41.99, QED 0.46