lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CNCC3)c1
InChIKey: CGMXRZJAQKSMCY-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.28, HBA 3, HBD 3, PSA 52.74, QED 0.53
Compound (SMILES): CC(=O)N1CCc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNCCc3ccncc3)c2C1
InChIKey: NFZZPBLNCXXAMM-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.6, ALogP 4.53, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C2CCCC2)CC3)c1
InChIKey: NENDTQVPHSVAAD-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 484.69, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C2C(C)(C)C2(C)C)CC3)c1
InChIKey: XHUMTSAYRBZEAT-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 512.74, ALogP 6.2, HBA 3, HBD 2, PSA 61.02, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)c1
InChIKey: DBZQPMXYZLHNKR-RPFINBQBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.79, ALogP 6.73, HBA 3, HBD 2, PSA 61.02, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)c2ccccc2)CC3)c1
InChIKey: FVAQVSZQOOFZFB-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 492.67, ALogP 5.83, HBA 3, HBD 2, PSA 61.02, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2)CC3)c1
InChIKey: RMDOWFPCWOIZRT-RUZDIDTESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 506.69, ALogP 5.76, HBA 3, HBD 2, PSA 61.02, QED 0.28
Compound (SMILES): COc1ccccc1CC(=O)N1CCc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNCCc3ccncc3)c2C1
InChIKey: YQGOJCRMFSLKNW-RUZDIDTESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 536.72, ALogP 5.77, HBA 4, HBD 2, PSA 70.25, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2F)CC3)c1
InChIKey: QXKNGZFHGKLHEL-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524.68, ALogP 5.9, HBA 3, HBD 2, PSA 61.02, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2Cl)CC3)c1
InChIKey: WIPBQZCORQRCAE-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 541.14, ALogP 6.41, HBA 3, HBD 2, PSA 61.02, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
InChIKey: BZCXIZMEVHKXDT-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 574.69, ALogP 6.78, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: FHCADJVYXDSHBL-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 592.68, ALogP 6.91, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CN)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: LDVIHEQBMXNYLC-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.54, ALogP 5.65, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCC2CCOCC2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
InChIKey: QBZQELMSTKBNER-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 581.72, ALogP 6.95, HBA 3, HBD 2, PSA 57.36, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(=O)n(C)c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: WFRKLNISCDYILH-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 622.71, ALogP 6.22, HBA 4, HBD 2, PSA 70.13, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4nccnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: BCMJQNQMYZULNM-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 643.73, ALogP 7.46, HBA 4, HBD 2, PSA 73.91, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4[nH]c(C)nc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: JDPYVJZHURCBGX-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 645.75, ALogP 7.7, HBA 3, HBD 3, PSA 76.81, QED 0.11
Compound (SMILES): CCn1c(=O)[nH]c2cc(CCNC[C@@H](C)c3c(-c4cc(C)cc(C)c4)[nH]c4c3CN(C(=O)Cc3c(F)cccc3C(F)(F)F)CC4)ccc2c1=O
InChIKey: JZNJQYJAQCLZEO-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 703.78, ALogP 6.54, HBA 5, HBD 3, PSA 102.99, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4[nH]nnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: UJMDOABXIASWGO-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 632.71, ALogP 6.79, HBA 4, HBD 3, PSA 89.7, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2cnc4[nH]nnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: YUIAPOXITJAXSN-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 633.69, ALogP 6.19, HBA 5, HBD 3, PSA 102.59, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2cc4nn[nH]c4cc2F)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PJKGFUZNPWBLJQ-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 650.7, ALogP 6.93, HBA 4, HBD 3, PSA 89.7, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: JIISZZHGLCYZHX-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 659.73, ALogP 6.7, HBA 5, HBD 3, PSA 102.59, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)nc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PXZALGIVSWJEFU-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 660.72, ALogP 6.09, HBA 6, HBD 3, PSA 115.48, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCOc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PJOOYZYPULECSK-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 675.73, ALogP 6.54, HBA 6, HBD 3, PSA 111.82, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: VALATONXOTZEAD-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.71, ALogP 6.66, HBA 5, HBD 3, PSA 102.59, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(C(=O)O)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: UOPUUYLITHRWPO-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 635.7, ALogP 7.22, HBA 3, HBD 3, PSA 85.43, QED 0.13
Compound (SMILES): Cc1ccc2ccc(-c3cc(F)cc(C#N)c3)cc2n1
InChIKey: SDOLISUYGVMVBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGlu5 receptor in rat brain
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 262.29, ALogP 4.22, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): NCCSC[C@H](N)C(=O)O
InChIKey: GHSJKUNUIHUPDF-BYPYZUCNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 164.23, ALogP -0.91, HBA 4, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 284.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): COC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DXUZZMIANHJYIU-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 377.51, ALogP 4.21, HBA 4, HBD 1, PSA 52.32, QED 0.49
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WUMHPVXOKHPCMF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 431.48, ALogP 5.14, HBA 3, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(N4CCCC4)cn3)[C@H]12
InChIKey: LSKGPGZPROETCR-WWWYJZHZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to cannabinoid CB2 receptor
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 380.53, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@H]12
InChIKey: MKIYHQMSCDHPEK-KMGVMBCXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to cannabinoid CB2 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 388.51, ALogP 5.16, HBA 4, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(C)c1O)C[C@H]3N(C)CC2
InChIKey: UHYZEOGGPBAXJR-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from rat dopamine D2 receptor
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: UBCLTXIFVDEQLA-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from rat dopamine D2 receptor
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HATGKOHTAYTUSG-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from rat dopamine D2 receptor
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.36, ALogP 2.64, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HPYHWVGULBZELQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from rat dopamine D2 receptor
Measurement: Ki = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 309.41, ALogP 3.42, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): Cc1cc(SC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: RNMYQCPIRFZQRK-YVMONPNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.45, ALogP 6.7, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): COc1ccc(C#CC(/C=C\CSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: MAIMCUBAFTYMHJ-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.68, ALogP 7.62, HBA 4, HBD 1, PSA 55.76, QED 0.13
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: BKKQLMVEJSFFIA-PLNGDYQASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.37, ALogP 5.39, HBA 4, HBD 1, PSA 68.65, QED 0.34
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: NSXPGFYHBMWYSN-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.38, ALogP 7.01, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(Cl)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: DHHAEXKQKQOKMF-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 525.83, ALogP 6.64, HBA 3, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): Cc1cc(C#CC(/C=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)ccc1F
InChIKey: PNUMGVAJFLQREJ-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.4, ALogP 6.44, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1ccc(C#CC(/C=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)s1
InChIKey: ZJWSDPLITQYCHU-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.44, ALogP 6.36, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(CO)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: XXTRCNLVPZDFHU-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.41, ALogP 5.48, HBA 4, HBD 2, PSA 75.99, QED 0.29
Compound (SMILES): Cc1cc(OC/C=C\C(C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: TURWXHMBZBAIQB-HYXAFXHYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.42, ALogP 4.28, HBA 5, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(C(C#Cc3ccccc3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)cc2)s1
InChIKey: MRZRYOVVYAXTGY-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 7.27, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cc1cc2cc(C(C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
InChIKey: GZCUEFCZRAEUJI-PLNGDYQASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 6.65, HBA 5, HBD 1, PSA 68.9, QED 0.22
Compound (SMILES): Cc1cc2cc(C(C#Cc3ccc(F)cc3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
InChIKey: RGZNWICQQCVNCS-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.52, ALogP 6.42, HBA 4, HBD 1, PSA 68.9, QED 0.23
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccc2)c2cnc3ccccc3c2)ccc1OCC(=O)O
InChIKey: HPUWYJPKESVYFE-XFFZJAGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 463.53, ALogP 5.78, HBA 4, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: FTARWHJYMGYXSM-XIJDOWMKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): Cc1cc(SC/C=C/C#Cc2ccccc2)ccc1OCC(=O)O
InChIKey: JDVKTADOFMWPNZ-XVNBXDOJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.43, ALogP 4.16, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)no1
InChIKey: CMZSPRCDLFLVMB-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.35, ALogP -0.09, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: YRUZAGCDGLFCFF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 370.43, ALogP 0.85, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: LMBLHCKLSLNRMW-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 0.9, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2C)cc1
InChIKey: DMKVKQGBIAMDHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 457, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C(=O)c1ncon1
InChIKey: SQFZVFRBKRWUGQ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.42, ALogP 1.99, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BVZAJOYDXJRMGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: BJEJUJCBJOADQF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.43, ALogP 1.88, HBA 6, HBD 1, PSA 88.33, QED 0.83
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PTOGJJGDUQXBMS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 496.63, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCc1ccccc1N(CC(=O)OCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: FHJNPJGNZBBNHS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 453.56, ALogP 4.5, HBA 5, HBD 0, PSA 72.91, QED 0.45
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccccc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: IMRDMWUNRYPSCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 4.93, HBA 5, HBD 0, PSA 76.3, QED 0.38
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccc(Cl)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PYKRIADYTXOLNZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 482.01, ALogP 5.58, HBA 5, HBD 0, PSA 76.3, QED 0.33
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: YVLOEICBTZELAN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.59, ALogP 4.94, HBA 6, HBD 0, PSA 85.53, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3ccccc3CC)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: IUYMTUZEJPVPNH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.61, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.3
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(C(F)(F)F)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: RJUMVRRUADASRZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.56, ALogP 5.7, HBA 6, HBD 0, PSA 85.53, QED 0.29
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: BJKHTNKJOAUONE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: VVMLMYHDJFJXNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.03, ALogP 5.72, HBA 6, HBD 0, PSA 85.53, QED 0.29
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: SWYFZNLXDYHHRL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.42, ALogP 5.68, HBA 6, HBD 0, PSA 85.53, QED 0.3
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: QHYMWHLCUVADJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 532.45, ALogP 6.07, HBA 6, HBD 0, PSA 85.53, QED 0.26
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(-c2ccc(F)cc2)n1
InChIKey: KUMMPBZADJJURH-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 374.42, ALogP 2.44, HBA 6, HBD 1, PSA 88.33, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(N(C)C)cc3)o2)c2cccc(Cl)c2C)cc1
InChIKey: PWGQWYQNGGUKPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.05, ALogP 5.39, HBA 6, HBD 0, PSA 79.54, QED 0.32
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1
InChIKey: XSNJFUJYXXEUEX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 511.67, ALogP 5.2, HBA 8, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(C(F)(F)F)cc3)o2)c2cccc(Cl)c2C)cc1
InChIKey: YVMHJIQXDGRVGH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.98, ALogP 6.34, HBA 5, HBD 0, PSA 76.3, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(F)cc3)o2)c2cccc(Cl)c2C)cc1
InChIKey: CZRUCLBKCMZZFG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.97, ALogP 5.47, HBA 5, HBD 0, PSA 76.3, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc(OC)c1OC
InChIKey: ZBNRQFSSANJIQJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.72, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.26
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C2(C)CCCCC2)n1
InChIKey: SXIQXONEHUAAII-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 376.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccccc3F)o2)c2cccc(Cl)c2C)cc1
InChIKey: TZGGIHWWAHKEJY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.97, ALogP 5.47, HBA 5, HBD 0, PSA 76.3, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1
InChIKey: IQPAMJYLIOJYDH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 483.61, ALogP 4.42, HBA 8, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3cccc(F)c3)o2)c2cccc(Cl)c2C)cc1
InChIKey: QXRARIRQRSPIRP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.97, ALogP 5.47, HBA 5, HBD 0, PSA 76.3, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN)cc(OC)c1OC
InChIKey: CAZZOFVTEWRBNX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 511.67, ALogP 4.91, HBA 8, HBD 2, PSA 103.87, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccccc3Cl)o2)c2cccc(Cl)c2C)cc1
InChIKey: MTUJGWKLVGLPDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.42, ALogP 5.98, HBA 5, HBD 0, PSA 76.3, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1
InChIKey: SSPFJHMUFWCPDS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 539.72, ALogP 5.98, HBA 8, HBD 2, PSA 103.87, QED 0.2
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1
InChIKey: KVRQWUWJYMIXAY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.68, ALogP 5.87, HBA 6, HBD 2, PSA 93.25, QED 0.29
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCN)cc1
InChIKey: BNFKENPVUSAVOM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.65, ALogP 5.48, HBA 6, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCCN)cc1
InChIKey: SCGVKWPQKGJVFO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.71, ALogP 6.26, HBA 6, HBD 2, PSA 93.25, QED 0.2
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CSCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LQUNZWSJQHKNBW-ZBUUCQELSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.51, ALogP 2.02, HBA 7, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): CNCCCn1c(Nc2ccc(C(C)=O)cc2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21
InChIKey: LEMPWTQZVYYTGD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 505.71, ALogP 6.13, HBA 6, HBD 2, PSA 79.26, QED 0.2
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN(C)C)cc1
InChIKey: BWZVMTWXWOGOSN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 519.73, ALogP 6.47, HBA 6, HBD 1, PSA 70.47, QED 0.25
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LNDZIFCFUWGUBW-OCABNYQQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.47, ALogP 2.11, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3cccc(Cl)c3)o2)c2cccc(Cl)c2C)cc1
InChIKey: URTATTOLXWDYJE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.42, ALogP 5.98, HBA 5, HBD 0, PSA 76.3, QED 0.31
Compound (SMILES): CCN(CC)CCCn1c(Nc2ccc(C(C)=O)cc2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21
InChIKey: HJJMDAYXJYQISQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.79, ALogP 7.25, HBA 6, HBD 1, PSA 70.47, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3c(Cl)cccc3Cl)o2)c2cccc(Cl)c2C)cc1
InChIKey: VJWSFYONTDXFJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 536.87, ALogP 6.63, HBA 5, HBD 0, PSA 76.3, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(Cl)cc3Cl)o2)c2cccc(Cl)c2C)cc1
InChIKey: FEYVQSDMEFYMDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 536.87, ALogP 6.63, HBA 5, HBD 0, PSA 76.3, QED 0.26
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)cc1
InChIKey: MXFCYHIAZRQENU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 545.77, ALogP 7, HBA 6, HBD 1, PSA 70.47, QED 0.22
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: LLYRCTBXDPEFFK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 538.84, ALogP 6.02, HBA 6, HBD 0, PSA 85.53, QED 0.27
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: CXGYZUHRSDOJIS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: AXOWQXJUIMEKIY-PGPWEFTKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.46, ALogP 2.06, HBA 6, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIKey: PFYSVUQJEFVNMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 586.42, ALogP 6.78, HBA 6, HBD 0, PSA 85.53, QED 0.22
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Oc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VZWHYFWIFGPSFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.56, ALogP 5.14, HBA 7, HBD 0, PSA 94.76, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCOCC2)cc1
InChIKey: CQBSEUYZWAARJD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 561.77, ALogP 6.24, HBA 7, HBD 1, PSA 79.7, QED 0.23
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LOTAXMAWUANZFQ-ZBUUCQELSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.45, ALogP 2.36, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCN(C)CC2)cc1
InChIKey: MJSDAAXHDSFRKD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 574.81, ALogP 6.15, HBA 7, HBD 1, PSA 73.71, QED 0.23
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(O)(C4)C2)C3)o1
InChIKey: GGHFNPCZASOTRB-BKAUGGETSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 1.23, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC(C)(C)CN(C)C)cc1
InChIKey: VCXGGLZDPBCQCB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 547.79, ALogP 7.1, HBA 6, HBD 1, PSA 70.47, QED 0.22
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2C2CCN(C)CC2)cc1
InChIKey: SDJYNDYELPNANW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.75, ALogP 6.78, HBA 6, HBD 1, PSA 70.47, QED 0.28
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCNC(=O)OC(C)(C)C)cc1
InChIKey: RFFNBJUWAPQMDZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 591.8, ALogP 7.43, HBA 7, HBD 2, PSA 105.56, QED 0.15
Compound (SMILES): COc1ccc(Nc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: CLEHHLBHTRRNGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.99, ALogP 5.49, HBA 7, HBD 1, PSA 97.56, QED 0.34
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCO)cc1
InChIKey: KRKWCDJBRIINPJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.66, ALogP 5.9, HBA 6, HBD 2, PSA 87.46, QED 0.29
Compound (SMILES): COc1ccc(Nc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: NNVXVKSYLKFMEI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.41, ALogP 5.83, HBA 7, HBD 1, PSA 97.56, QED 0.31