lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3F)C[C@@H]1[S+]2[O-]
InChIKey: AGUBZHXQTXTWBX-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 514.6, ALogP 4.45, HBA 6, HBD 2, PSA 106.89, QED 0.39
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3Cl)C[C@@H]1[S+]2[O-]
InChIKey: LQNFPLOXTCFXDP-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 531.05, ALogP 4.96, HBA 6, HBD 2, PSA 106.89, QED 0.36
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3Br)C[C@@H]1[S+]2[O-]
InChIKey: GNYLOJWAILHUHD-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 575.5, ALogP 5.07, HBA 6, HBD 2, PSA 106.89, QED 0.33
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(F)cc3)C[C@@H]1[S+]2[O-]
InChIKey: BSHDPMBOZAXWDE-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.6, ALogP 4.45, HBA 6, HBD 2, PSA 106.89, QED 0.39
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(Cl)cc3)C[C@@H]1[S+]2[O-]
InChIKey: IJOIVSDIRHUGFC-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.05, ALogP 4.96, HBA 6, HBD 2, PSA 106.89, QED 0.36
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(Br)cc3)C[C@@H]1[S+]2[O-]
InChIKey: XBTGPIKREOSYKY-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.5, ALogP 5.07, HBA 6, HBD 2, PSA 106.89, QED 0.33
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3cccc4ccccc34)C[C@@H]1[S+]2[O-]
InChIKey: WJBUWIXSTXRJAN-NSAQGAKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.67, ALogP 5.46, HBA 6, HBD 2, PSA 106.89, QED 0.25
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(O)cc3)C[C@@H]1[S+]2[O-]
InChIKey: OPCKKNFHHLJWEA-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 512.61, ALogP 4.01, HBA 7, HBD 3, PSA 127.12, QED 0.35
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]1[S+]2[O-]
InChIKey: SIWRJKBDTNZRNI-NSXLWGIXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.56, ALogP 3.94, HBA 5, HBD 2, PSA 100.9, QED 0.43
Compound (SMILES): Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4)C[C@@H]2[S+]3[O-])ccc1O
InChIKey: INLLIOJSOIHTGX-LUKPEUAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.61, ALogP 4.31, HBA 6, HBD 2, PSA 106.89, QED 0.4
Compound (SMILES): COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)c(C)c4)=C(c4ccc(O)c(C)c4)[C@@H]2[S+]3[O-])cc1
InChIKey: ZMQRFMOYDIDDCD-KNEPZJTISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 526.63, ALogP 4.31, HBA 7, HBD 2, PSA 116.12, QED 0.36
Compound (SMILES): Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4F)C[C@@H]2[S+]3[O-])ccc1O
InChIKey: WJXHIGQHAOXVCG-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.6, ALogP 4.45, HBA 6, HBD 2, PSA 106.89, QED 0.39
Compound (SMILES): Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4Cl)C[C@@H]2[S+]3[O-])ccc1O
InChIKey: UWPYIUYZNLSKKE-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.05, ALogP 4.96, HBA 6, HBD 2, PSA 106.89, QED 0.36
Compound (SMILES): Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4Br)C[C@@H]2[S+]3[O-])ccc1O
InChIKey: HYRILANFKVSJRW-IUWAWUICSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 575.5, ALogP 5.07, HBA 6, HBD 2, PSA 106.89, QED 0.33
Compound (SMILES): Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4cccc5ccccc45)C[C@@H]2[S+]3[O-])ccc1O
InChIKey: YBALEGBITMPRQY-NSAQGAKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.67, ALogP 5.46, HBA 6, HBD 2, PSA 106.89, QED 0.25
Compound (SMILES): Cc1ccc(C2=C(c3ccc(C)cc3)[C@H]3[C@@H](S(=O)(=O)Oc4ccc(O)cc4)C[C@@H]2[S+]3[O-])cc1
InChIKey: DMHZNKKPVKKTLM-JQFSMWMBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 480.61, ALogP 4.6, HBA 5, HBD 1, PSA 86.66, QED 0.43
Compound (SMILES): Oc1ccc(-c2cscc2-c2ccc(O)cc2)cc1
InChIKey: XRBIRTSRCDSKND-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cc(O)ccc1-c1cscc1-c1ccc(O)cc1C
InChIKey: XIYLXJRPQZSXRU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 296.39, ALogP 5.11, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12
InChIKey: MQJFWUUNKXRFOL-UHFFFAOYSA-N
Target: Beta-lactamase CTX-M-14 (SINGLE PROTEIN), Escherichia coli
UniProt: Q9L5C7
Assay: Binding affinity to Escherichia coli CTX-M-14 assessed as inhibition constant using nitrocefin as substrate by microplate reader analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.3, ALogP 3.01, HBA 5, HBD 3, PSA 112.24, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
InChIKey: CIERPRDYPKVDJO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-mediated STAT3 phosphorylation in human HepG2 cells preincubated for 1 hr prior to IL6 challenge measured after 30 mins by immunoblot analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 433.46, ALogP 3.22, HBA 6, HBD 4, PSA 141, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccccc1F)N2
InChIKey: SNMVDGHFHLFIAV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 4.28, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCc3cccs3)C2=S)cc1
InChIKey: RVOKAOHRJYWLAI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.6, ALogP 4.33, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cc1ccsc1CCN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIKey: ZWUHCSBUQLUJPV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 485.58, ALogP 4.91, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCc2sccc2C)cc1
InChIKey: RAUXWIIKWQJDHN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.63, ALogP 4.64, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)cc4F)nc32)cc1C
InChIKey: SRHZLNJYMTTXBN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.37, ALogP 2.77, HBA 5, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)ccc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: UUVLZGBRJNIVPH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 424.52, ALogP 6.49, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCC(CN1CCCC1)=C2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: YIKZESIGFJDKFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 428.51, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=C(Nc1ccc2nc(CN3CCCC3)ccc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MCXDOOMLRVVNIJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.51, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: KLPGSSBKQHEWRL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 425.51, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccccc2)cc1
InChIKey: CMNAXSCFAFPUGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.52, ALogP 5.75, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1
InChIKey: SYWDDLDAYVZIIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 437.54, ALogP 5.76, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: LFJIXCYCPAPDRN-PZUNEJSGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.07, ALogP 5.65, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: HVQRTZRNGQANPR-FVXXUCQHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: ZIPHWEXKCPWMMU-JWZKTCGFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.05, ALogP 5.43, HBA 5, HBD 1, PSA 77.04, QED 0.49
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: ZXUBMYZZSMMJTO-CTWZREHQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.52, ALogP 6.38, HBA 5, HBD 0, PSA 54.26, QED 0.35
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: ACNLPUGBMMPYDV-ISCCLHIJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 548.47, ALogP 5.78, HBA 5, HBD 1, PSA 77.04, QED 0.45
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: ZVMJQGQCDPKDMY-CTWZREHQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.06, ALogP 5.87, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: UFTNQLWBDGPHQT-ISCCLHIJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 532.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: UFTNQLWBDGPHQT-FYQCMVGJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): C[C@@]1(N)C[C@@H](C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: LTDYFONYANAGOR-UNVFRBQDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.98, ALogP 4.96, HBA 5, HBD 1, PSA 77.04, QED 0.53
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: COLCSLXMFRBWBY-BBANNHEPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.33
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: MVEZHAKRMLTOJH-TYPXCFOJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 547.48, ALogP 6.38, HBA 4, HBD 1, PSA 64.15, QED 0.41
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: FBDZRCHYMODSJZ-BBANNHEPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-TYPXCFOJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@H]3C[C@](C)(N)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-RZIGYZOXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-PFPZSTESSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@H]3C[C@@](C)(N)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-WENCSYSZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: HCHKWTPQBBGQOL-AFKLWXAFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.05, ALogP 6.16, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): CN(C)[C@@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: HCHKWTPQBBGQOL-RLPNJSHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 545.05, ALogP 6.16, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): C[C@@]1(N)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: CJMLZWQLLIRLRX-BUEREQSYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517, ALogP 5.56, HBA 4, HBD 1, PSA 64.15, QED 0.49
Compound (SMILES): C[C@]1(N)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: CJMLZWQLLIRLRX-PBDKAQRYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 517, ALogP 5.56, HBA 4, HBD 1, PSA 64.15, QED 0.49
Compound (SMILES): CC(O)c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: XWZKPTHOGJKRDY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.54, ALogP 3.71, HBA 6, HBD 1, PSA 52.49, QED 0.89
Compound (SMILES): Cc1nnc(-c2cccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)c2)o1
InChIKey: XOBOUIANSWIUGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.55, ALogP 4.02, HBA 8, HBD 0, PSA 71.18, QED 0.64
Compound (SMILES): c1cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c2ccncc2c1
InChIKey: ZQKNCXGFXAJLKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 379.53, ALogP 4.21, HBA 6, HBD 0, PSA 45.15, QED 0.68
Compound (SMILES): Cc1nnc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cn12
InChIKey: FKURHTCFMDOGBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 383.53, ALogP 3.01, HBA 8, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): Cc1nc2cc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)ccc2o1
InChIKey: UWKLENCDKKIQFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 383.52, ALogP 4.11, HBA 7, HBD 0, PSA 58.29, QED 0.68
Compound (SMILES): c1cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)n2nccc2c1
InChIKey: WKJCIXHKTZXDED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 368.51, ALogP 3.31, HBA 7, HBD 0, PSA 49.56, QED 0.71
Compound (SMILES): c1cnc2c(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cccc2c1
InChIKey: XZVMPANJGAEMPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 379.53, ALogP 4.21, HBA 6, HBD 0, PSA 45.15, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: XLHYODKNYXTWMA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 192.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.56, ALogP 3.36, HBA 6, HBD 0, PSA 52.57, QED 0.79
Compound (SMILES): O=C(c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1)N1CCC1
InChIKey: QJMNPQQZDBHAIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.58, ALogP 3.51, HBA 6, HBD 0, PSA 52.57, QED 0.77
Compound (SMILES): O=C(c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)n1)N1CCC1
InChIKey: IJTFIYCVMQYFLZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 412.56, ALogP 2.9, HBA 7, HBD 0, PSA 65.46, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: UBJXBDQGSWUCNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 385.54, ALogP 3.62, HBA 6, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): O=c1cccnn1-c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: GHKMZVRMILYQDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.56, ALogP 3.21, HBA 8, HBD 0, PSA 67.15, QED 0.64
Compound (SMILES): O=C1Cc2cc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)ccc2N1
InChIKey: OVRVPUNPWUSLMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.52, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): O=C1COc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cc2N1
InChIKey: ARKLWSACFFZBIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.52, ALogP 2.99, HBA 7, HBD 1, PSA 70.59, QED 0.86
Compound (SMILES): O=c1ccc2cc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)ccc2[nH]1
InChIKey: PASLSFSGVWSSPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 395.53, ALogP 3.5, HBA 6, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): O=c1ccc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cc2[nH]1
InChIKey: DWYBHUVIUWKKPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 395.53, ALogP 3.5, HBA 6, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): O=c1ccc2c(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cccc2[nH]1
InChIKey: MAXOGUXZCWXAII-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.53, ALogP 3.5, HBA 6, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): O=c1ccoc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cc12
InChIKey: PNZDIUZVTSJTRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.52, ALogP 3.77, HBA 7, HBD 0, PSA 62.47, QED 0.67
Compound (SMILES): Cc1cc(=O)c2cc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)ccc2o1
InChIKey: DJQRIZUNZFTQHC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.54, ALogP 4.07, HBA 7, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): O=c1ccnc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cn12
InChIKey: ZLLSMIOKPQAISK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.52, ALogP 2.67, HBA 8, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): O=c1ccnc2c(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cccn12
InChIKey: NAMFPZSGABLQTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK cell membranes after 30 mins by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 396.52, ALogP 2.67, HBA 8, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): Nc1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: IQEQSCKTIWWZNN-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.59, ALogP 6.55, HBA 6, HBD 1, PSA 87.06, QED 0.29
Compound (SMILES): O=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: ZIHNYOCWCTUVGW-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.58, ALogP 6.26, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): S=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: DUDWSYDLFZSQQG-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.64, ALogP 7.63, HBA 5, HBD 1, PSA 63.94, QED 0.24
Compound (SMILES): Cc1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: QLZJSYOUEHQEBV-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.6, ALogP 7.28, HBA 5, HBD 0, PSA 61.04, QED 0.25
Compound (SMILES): c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco3)C[C@H]3CC[C@H]2C3)cc1
InChIKey: PSHNNVWVRFDRCY-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.58, ALogP 6.97, HBA 5, HBD 0, PSA 61.04, QED 0.27
Compound (SMILES): c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon3)C[C@H]3CC[C@H]2C3)cc1
InChIKey: PJLQSDKFTJHGOV-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.58, ALogP 6.97, HBA 5, HBD 0, PSA 61.04, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)no1
InChIKey: ZBWWCNSJSMVWRX-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.6, ALogP 7.28, HBA 5, HBD 0, PSA 61.04, QED 0.25
Compound (SMILES): c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nn[nH]n3)C[C@H]3CC[C@H]2C3)cc1
InChIKey: OLHWVQJHENXCJO-UYTHLZOGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.58, ALogP 6.1, HBA 5, HBD 1, PSA 76.58, QED 0.32
Compound (SMILES): Cn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: KCPDMZYFVVZFIU-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.61, ALogP 6.11, HBA 6, HBD 0, PSA 65.72, QED 0.29
Compound (SMILES): CCn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: BNNWSHWCWQPLKG-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 501.63, ALogP 6.59, HBA 6, HBD 0, PSA 65.72, QED 0.25
Compound (SMILES): CC(C)n1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: OJCYTJBUPRRGAI-GAGUDIQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 515.66, ALogP 7.15, HBA 6, HBD 0, PSA 65.72, QED 0.23
Compound (SMILES): FC(F)n1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: JCOGQNOHXYKMOK-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 523.59, ALogP 6.97, HBA 6, HBD 0, PSA 65.72, QED 0.23
Compound (SMILES): O=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIKey: ZIHNYOCWCTUVGW-OJCKMMRBSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.58, ALogP 6.26, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): COc1cccc([C@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3n[nH]c(=O)o3)C[C@H]3CC[C@H]2C3)c1
InChIKey: BWBUFHSHYJUVFR-NJBJKYBZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.6, ALogP 6.27, HBA 6, HBD 1, PSA 90.24, QED 0.27
Compound (SMILES): CC(C)(C)[C@@H](c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1-c1n[nH]c(=O)o1
InChIKey: SJSKVKZHRFSEFG-SANMLTNESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 465.55, ALogP 6.34, HBA 5, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CC1(C)CC(c2ccccc2)(c2cc(OCc3ccc4ccccc4n3)ccc2-c2n[nH]c(=O)o2)C1
InChIKey: PMXCKVMDLFBMEO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 477.56, ALogP 6.26, HBA 5, HBD 1, PSA 81.01, QED 0.31
Compound (SMILES): CC1CC(c2ccccc2)(c2cc(OCc3ccc4ccccc4n3)ccc2-c2n[nH]c(=O)o2)C1
InChIKey: SSLZKOMLCQQPKR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.54, ALogP 5.87, HBA 5, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1
InChIKey: DXMUHVKMWHWKJE-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Inhibition of recombinant GST-tagged 14-3-3gamma interaction with PRAS40 in Cos7 cell lysate by ELISA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 304.3, ALogP 1.84, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): Oc1ccc(C2OCCc3cc(O)c(O)cc32)cc1O
InChIKey: OLEHILHKGHOVLE-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Inhibition of recombinant GST-tagged 14-3-3gamma interaction with PRAS40 in Cos7 cell lysate by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.27, ALogP 2.17, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cc2)cc1
InChIKey: DQMLXBWKSFQDIL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.54, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GWHYIUBNKJSYCV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 441.96, ALogP 6.4, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: WQBXCEPRRLBKSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.5, ALogP 5.28, HBA 4, HBD 1, PSA 58.12, QED 0.47
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: PMXRYNHUXSHQES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.51, ALogP 5.14, HBA 4, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cn2)cc1
InChIKey: LJHAUTDPLVTWDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.53, ALogP 5.15, HBA 5, HBD 1, PSA 67.35, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)cn2)cc1
InChIKey: KLVCXDDJHLESAO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.53, ALogP 5.45, HBA 4, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: CCQQMKPBDIACQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 442.95, ALogP 5.8, HBA 4, HBD 1, PSA 58.12, QED 0.42
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: BNKDXJJXXMAIBU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.54, ALogP 5.38, HBA 3, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)N1CCC(c2ccccc2)CC1
InChIKey: WABKHWFSDOFXOV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.55, ALogP 5.24, HBA 3, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1ccc(C2CCN(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)CC2)cc1
InChIKey: OHSXHWRMAMCPHA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 444.58, ALogP 5.25, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3)CC2)cc1
InChIKey: QJMPLSWRBDLBFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.58, ALogP 5.55, HBA 3, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: WLBXFMNETGMZFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 449, ALogP 5.9, HBA 3, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1F)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: FBFVVUFMHULKRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 443.5, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): COc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: VQLSRZQYBLRCNJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.53, ALogP 5.9, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CCc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: VSJSFVNMEJWOQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.56, ALogP 6.45, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): Cc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: AQUDLJKDUONUMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1F)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SZYIKBVCDSTRPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.5, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1Cl)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: WDZOVHZBQNDKJX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 459.95, ALogP 6.54, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BSQRGMOOEUYKJQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: AGEXLZJKWUQKHA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.54, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.43