lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC[C@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: KSVISHYLWAYQCI-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 294.4, ALogP 3.2, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: RSLHSUVMGKXAEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(-c4ccc(CN5CCN(C)CC5)cn4)cc23)c(Cl)cc1Cl
InChIKey: FKINMQQWMCSSND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 533.46, ALogP 5.97, HBA 7, HBD 1, PSA 77.31, QED 0.33
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YYHJKDYUEKFPTH-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): CCNC[C@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc21
InChIKey: XUWDFILRONYSDW-PMACEKPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.43, ALogP 3.51, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc21
InChIKey: OGJYXTXOUOYPDQ-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(=O)(=O)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIKey: YKKNMIJDQNMCHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 568.49, ALogP 5.46, HBA 8, HBD 1, PSA 108.21, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1CC(NCCCF)C(CC(C)C)CN1CC2
InChIKey: VTFSACVESUKIOI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.53, ALogP 3.99, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): CNC1CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: BOFYIYHXHPBGAS-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 332.49, ALogP 3.26, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: XPEAOXGBRVOUMK-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ncc(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: RDBUTRKZGMJCRX-KSFYIVLOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.87, ALogP 6.64, HBA 4, HBD 2, PSA 77.81, QED 0.35
Compound (SMILES): Cc1ccnc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)c1
InChIKey: NRMAOUGIIUFNED-YADARESESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 77.81, QED 0.46
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: LVZGNYLALXQLCQ-FDDCHVKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 446.98, ALogP 5.33, HBA 4, HBD 2, PSA 77.81, QED 0.49
Compound (SMILES): Cc1cn([C@@H](c2ccccc2)[C@@H](O)CN)c2ccccc12
InChIKey: SNORKSVJXFFHHB-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.37, ALogP 2.86, HBA 3, HBD 2, PSA 51.18, QED 0.77
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(F)ccc21
InChIKey: FKDKUDMUXGCBLI-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl
InChIKey: KEMNIGJOLIAPFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.38, ALogP 6.29, HBA 6, HBD 1, PSA 74.07, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc23)cc(OC)c1OC
InChIKey: IPHFIOXLVBFFMD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 524.63, ALogP 4.69, HBA 9, HBD 1, PSA 95.77, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Determining Vmat2 Inhibitory Activity of a Compound: Examples of techniques for determining the capability of a compound to inhibit VMAT2 are provided below. The procedure is adapted from that described previously (see, e.g., Near, (1986), Mol. Pharmacol. 30: 252-57; Teng, et al., J. Neurochem. 71, 258-65, 1998). Homogenates from human platelets or Sprague-Dawley rat forebrain were prepared by homogenization and then washed by centrifugation as described previously (see, e.g., Hoare et al., (2003) Peptides 24:1881-97). In a total volume of 0.2 mL in low-binding 96-well plates (Corning #3605), twelve concentrations of Compound 1-1 and R,R,R-DHTBZ were competed against 6 nM 3H-dihydrotetrabenezine (American Radiolabeled Chemicals, Kd 2.6 nM) on rat forebrain homogenate (100 μg membrane protein per well) or human platelet homogenate (50 μg membrane protein per well) in VMAT2 binding buffer (Dulbecco's phosphate buffered saline, 1 mM EDTA, pH 7.4). Following incubation at 25° C. for two hours, bound radioligand was collected by rapid filtration onto GF/B glass fiber filters using a Unifilter-96 Harvester (PerkinElmer). Filter plates were pre-treated for 10 minutes with 0.1% polyethylenimine, and following harvesting the filter plates were washed with 800 μl VMAT2 binding buffer. Bound radioligand was quantified by scintillation counting using a Topcount NXT (PerkinElmer).
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VWBSOHOZRNXMFW-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell
Measurement: IC50 = 14020 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.97, ALogP 4.72, HBA 5, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(Cl)ccc21
InChIKey: IPBRKYZIBYMQNY-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21
InChIKey: GNKGXQHHUUEYQV-BHIYHBOVSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.49, ALogP 3.76, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ncccc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: SGKXSEUCWQOCNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCOCC5)n4)ccc23)c(Cl)cc1Cl
InChIKey: FBLKKAZLVZSLLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in rat fibroblasts assessed as anchorage independent growth after 3 days
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.42, ALogP 6.06, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(OC)ccc21
InChIKey: CIJDFRPQIGEUOQ-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.4, ALogP 2.82, HBA 4, HBD 2, PSA 46.42, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIKey: NDIKWQNMRLFVIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 449.56, ALogP 4.6, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1
InChIKey: QAIRIJOUTULBTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.97, ALogP 4.49, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCCC1
InChIKey: WPQIEXDUXUHJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.97, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIKey: CERBCWPHTRCSMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.39, ALogP 4.75, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIKey: MZYGWRDFYWAPSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.56, ALogP 4.6, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCOCC1
InChIKey: LWGMDNNOEWQBBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 439.49, ALogP 3.58, HBA 6, HBD 2, PSA 80.65, QED 0.59
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1OCCN1CCCCC1
InChIKey: KJWDKQZUAKOKBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.97, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCCN1CCCCC1
InChIKey: XRBRXMZIBLYNRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.53, ALogP 5.61, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccccc2F)ccc1OCCN1CCCCC1
InChIKey: DJNUUZQLRPLLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 437.52, ALogP 4.73, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1
InChIKey: NNAQQWKMWYGTDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.39, ALogP 5.11, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCCCC1
InChIKey: OKHNQRTUKIHUSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.52, ALogP 4.73, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCNCC1
InChIKey: ITXDGLKMXBLEGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.96, ALogP 3.67, HBA 6, HBD 3, PSA 83.45, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3)c3n(c2=O)CCCC3)CC1
InChIKey: XKKMOBCBRNUZGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIKey: WWYFNHKUOJLBQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 455.95, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.56
Compound (SMILES): CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIKey: KWXBBKJZUSKVAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.99, ALogP 4.01, HBA 6, HBD 2, PSA 74.66, QED 0.55
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIKey: ZEUZXAUGKPYBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497, ALogP 3.93, HBA 6, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(O)cc2)ccc1OCCN1CCCC1
InChIKey: YOPJNLVWTQHFHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.4, ALogP 4.67, HBA 6, HBD 3, PSA 91.65, QED 0.41
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c(C)[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: DBNZQUWIIIDATB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: GFRJMFXDXSQXNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.84, ALogP 5.62, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: VVQHIMSSYISPOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.39, ALogP 5.51, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIKey: GJXJIFCLKKBEAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.95, ALogP 4.86, HBA 5, HBD 2, PSA 71.42, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: SMNUGZRSESGPMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.96, ALogP 5.11, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCCC1
InChIKey: HCECHHDZKCPBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.53, ALogP 5.61, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIKey: KHUSEEHFCIPZMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.57, ALogP 4.8, HBA 6, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CBDCVAMCHBVLOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 524.71, ALogP 5.77, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIKey: KZTBTZPPFWBWTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 532.87, ALogP 6.01, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CLLQOTWRFMQDGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 184.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): CCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: JFZAEBICGWMIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 455.99, ALogP 5.5, HBA 5, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1
InChIKey: AMNMOWAGJOKXAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.97, ALogP 4.22, HBA 6, HBD 3, PSA 91.65, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCCC1
InChIKey: BIHQMLCNEVBIFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 455.51, ALogP 4.87, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccc(Cl)cc3)c3n(c2=O)CCCC3)CC1
InChIKey: IYDRIXUPUQQGSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.13, ALogP 6.12, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCCC1
InChIKey: JXWCBDFSEZOCCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.52, ALogP 4.73, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIKey: HCFRDUQORZMNOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.42, ALogP 5.9, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIKey: KCBVIIJSUCZYQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.97, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIKey: DLFMEARHZICCJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 484, ALogP 4.87, HBA 6, HBD 2, PSA 80.65, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC1
InChIKey: NTNOFWTZPPUTET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.92, ALogP 4.47, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIKey: RNYHWTXZYQHTBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 534.84, ALogP 4.86, HBA 6, HBD 2, PSA 80.65, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCCN1CCOCC1
InChIKey: WJHYIBGGDIQNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.97, ALogP 4.49, HBA 6, HBD 2, PSA 80.65, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCSCC1
InChIKey: UTSIHDOKWQWVHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.01, ALogP 4.81, HBA 6, HBD 2, PSA 71.42, QED 0.52
Compound (SMILES): COC1CN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)C1
InChIKey: JXBAGKZWSSVOBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 455.95, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): CC1CCCCN1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: TXKGZBMLEOIXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 468, ALogP 5.64, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIKey: FIMLYZCZFCWHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1
InChIKey: PMBOIKIKZXCKLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.51, ALogP 4.87, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: UZSODKZTGLVMOD-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.03, ALogP 6.03, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3Cl)c3n(c2=O)CCCC3)CC1
InChIKey: WVKAZOCKRNYFGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.13, ALogP 6.12, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIKey: CLTKQFKWKQEFET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 433.56, ALogP 4.9, HBA 5, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1ccnn1C
InChIKey: XKFJDCNCTNNSOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.51, ALogP 4.59, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
InChIKey: BSQFNDXZHSFKMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 520.38, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCOCC1
InChIKey: IVUAZUZYKYHRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 491.93, ALogP 4.37, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCOCC1
InChIKey: GRPRWWMTSFYUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 491.93, ALogP 4.37, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)Nc2ccccc2)ccc1OCCN1CCCCC1
InChIKey: RAHFMWIVAWRIBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.53, ALogP 4.6, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
InChIKey: XCZLLQDTFNFIDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor expressed in HEK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.93, ALogP 5.14, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccc(F)cc3)c3n(c2=O)CCCC3)CC1
InChIKey: GLFGCJCRFFGZER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: URGJWIFLBWJRMF-JGVFFNPUSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as reduction in [3H]dTTP incorporation using poly(dA)/oligo(dT)18 as template/primer preincubated for 10 mins followed by template/primer addition measured after 60 mins
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 466.17, ALogP -0.13, HBA 10, HBD 5, PSA 223.91, QED 0.32
Compound (SMILES): CC1(c2ccccc2)CC([C@@H]2CCC[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)=NO1
InChIKey: WSSCBXUCVDQSDB-VJOPYQGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.47, ALogP 5.31, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIKey: ILJKDVPFNDEJBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 506.61, ALogP 4.62, HBA 7, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(N)ncn2)cs1
InChIKey: YWZHEOSSJGFKBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 2.6, HBA 6, HBD 1, PSA 85, QED 0.8
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CCNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: VIMZQOMKOLTMJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: WIVGIKIKQHUFOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.44, ALogP 3.84, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CC(C)N(C)c1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: QUUDJJDYMOHMGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.86, HBA 6, HBD 0, PSA 62.22, QED 0.67
Compound (SMILES): CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
InChIKey: SLOJLKRVUQPACK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2723 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.55, ALogP 4.66, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@H](Cl)C(C)C
InChIKey: DLWZHBAKINZMIF-WNZJUFNWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 667.18, ALogP -2.94, HBA 10, HBD 6, PSA 249.68, QED 0.03
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1C[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: BRMSOXYSFKRUQL-UIQZENJWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase-mediated viral DNA synthesis in human HOS-313 cells expressing HSV thymidine kinase assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.37, ALogP 2.2, HBA 8, HBD 2, PSA 119.85, QED 0.73
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1541.55
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1nc(-c2cncnc2)cs1
InChIKey: MJWGHVGFPWIUSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 314.35, ALogP 3.02, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CCCC4CCc5c([nH]c6ccc(F)cc56)C4)CC3)c2o1
InChIKey: MEEJIZJKZLHYFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.54, ALogP 4.45, HBA 4, HBD 2, PSA 68.27, QED 0.47
Compound (SMILES): O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
InChIKey: JDKQOFWWKCLDDD-VNCLPFQGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.5, ALogP 3.81, HBA 4, HBD 2, PSA 68.27, QED 0.52
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: SDLSVMUKJMMARH-WUJWULDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 421.47, ALogP 3.34, HBA 4, HBD 3, PSA 75.38, QED 0.6
Compound (SMILES): O=c1[nH]c2cccc(OCC3CCN(CCC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: VYIBBUMRFFRMSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.55, ALogP 5.03, HBA 4, HBD 2, PSA 74.26, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: ZEIYGHCLSNJBKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: CBHNJIKFZUSAPH-WMCAAGNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.5, ALogP 3.73, HBA 4, HBD 3, PSA 75.38, QED 0.53
Compound (SMILES): O=c1[nH]c2cccc(CN3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: JFISKFBDHYUNMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.52, ALogP 3.66, HBA 4, HBD 2, PSA 68.27, QED 0.51
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(CC3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1
InChIKey: DSVMXCDLDIBCHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.52, ALogP 3.73, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: STBOGIYRSOVWPV-WUJWULDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 421.47, ALogP 3.34, HBA 4, HBD 3, PSA 75.38, QED 0.6
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: NPLIFQHCPLOMFR-WMCAAGNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.5, ALogP 3.73, HBA 4, HBD 3, PSA 75.38, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: OTCAUALNGZOKLN-LWKPJOBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.53, ALogP 4.12, HBA 4, HBD 3, PSA 75.38, QED 0.5
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5c([nH]c6ccc(F)cc56)C4)CC3)c2o1
InChIKey: OBEJISAWFMGQOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=c1[nH]c2cccc(OC3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: LFIZODYQZSDNLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.5, ALogP 4.39, HBA 4, HBD 2, PSA 74.26, QED 0.5
Compound (SMILES): O=c1[nH]c2cccc(OC3CCN(CCC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: FJOGXSUKUXQYQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.53, ALogP 4.78, HBA 4, HBD 2, PSA 74.26, QED 0.46
Compound (SMILES): O=c1[nH]c2cccc(OCC3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: WAFDZIYPGQIZQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.53, ALogP 4.64, HBA 4, HBD 2, PSA 74.26, QED 0.47
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1
InChIKey: DLTOZAQIUILLDJ-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.38, ALogP 3.49, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CSc1nc2c(N)ncnc2[nH]1
InChIKey: FEVUWFPPXQJXFN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 181.22, ALogP 0.66, HBA 5, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDCLWBBQUVOXBH-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.34, ALogP -0.6, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): COc1ccc([C@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ABGDCDADBTYYKP-RTWAWAEBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.61, ALogP 4.94, HBA 6, HBD 0, PSA 62.32, QED 0.43
Compound (SMILES): CCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O
InChIKey: JGIWRIFEXHLPDP-JGKWMGOWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 513.64, ALogP 5.33, HBA 6, HBD 0, PSA 62.32, QED 0.38
Compound (SMILES): COc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: GARZUTMCULGOHF-JINQPTGOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 514.63, ALogP 3.88, HBA 7, HBD 1, PSA 88.34, QED 0.46
Compound (SMILES): COc1ccc(C(CNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: PDSUGZQHFWZCJV-UHFKCPIBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 614.74, ALogP 5.45, HBA 8, HBD 1, PSA 100.65, QED 0.32
Compound (SMILES): COc1ccc(C(CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XXTPMBVPKVOGOB-UHFKCPIBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 660.82, ALogP 4.96, HBA 9, HBD 1, PSA 108.49, QED 0.23
Compound (SMILES): COc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: VXIRZADKDLXOPU-ZZDYIDRTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 628.77, ALogP 5.84, HBA 8, HBD 1, PSA 100.65, QED 0.28
Compound (SMILES): COc1ccc(C(CCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: XWEJKOCDJCMFCN-RIBGEGAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 674.85, ALogP 5.35, HBA 9, HBD 1, PSA 108.49, QED 0.2