lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)nc2N1
InChIKey: PLKOFQSGOPKBMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1
InChIKey: CGVZEZGEEUBAEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)nc2N1
InChIKey: PNRXQZLTVQCRMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): COc1ccccc1C1CCN(Cc2nc3ccccc3n2C)CC1
InChIKey: MJDLYRJRCRLNGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 335.45, ALogP 3.96, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ncccc21
InChIKey: JJJUTEJMSCWLKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1101.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1264.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Radioligand binding assay (NPY1R, BHK)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: BXHZCNWQGSRNJG-AKZQISGYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Dy-635-pNPY from human Y5R expressed in CHO cells by flow cytometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 918.18, ALogP 6.3, HBA 6, HBD 6, PSA 182.13, QED 0.02
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IORJDNYKXIMYCK-WMLDXEAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 388.44, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): COc1cc(C(F)(F)F)ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C
InChIKey: XTGROMAGIGWBCC-GOEBONIOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.46, ALogP 4.62, HBA 5, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1F
InChIKey: FVYBXACUKLZYDM-DZGCQCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.43, ALogP 4.75, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(OC(F)(F)F)cc1F
InChIKey: CQTZXNPIJZSXKK-DZGCQCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.43, ALogP 4.63, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1
InChIKey: SKGKEBUDJVJJDK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 489.35, ALogP 4.51, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIKey: LDEXSAJYKKIZII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 641, ALogP 7.84, HBA 5, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CCCC(Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: PEEFSAUDUBUYEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.61, ALogP 6.19, HBA 5, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)cc(S(=O)(=O)O)c1Cl
InChIKey: HOXXPVIMYCPSKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 535.33, ALogP 7, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CLEASTWYNXZUOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.54, ALogP 5.25, HBA 3, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: DFKJNGVBNCASDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.5, ALogP 3.44, HBA 8, HBD 2, PSA 111.19, QED 0.55
Compound (SMILES): CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
InChIKey: UPGSUYGNMGTTGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.53, ALogP 4.13, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: HNIOCCUDARXKTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 572.64, ALogP 3.85, HBA 9, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC(=O)[C@@H]4CCCN4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: YRUKXDLUMKDTLG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.48, ALogP 2.41, HBA 9, HBD 4, PSA 149.08, QED 0.39
Compound (SMILES): CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: PCGFAESANBCIRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.57, ALogP 3.49, HBA 9, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCCN4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: SPFHEVHMQYYTHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.47, ALogP 2.84, HBA 9, HBD 4, PSA 132.01, QED 0.42
Compound (SMILES): CN1CCN(CCCNc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: YMKBQPSSBXLIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 559.6, ALogP 2.77, HBA 10, HBD 3, PSA 126.46, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@@H](CO)C1
InChIKey: VCZOROQVTTWAJY-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 1.83, HBA 10, HBD 3, PSA 134.66, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@H](CO)C1
InChIKey: VCZOROQVTTWAJY-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 3519 nM (pChEMBL 5.449999809265137)
Descriptors: MW 532.53, ALogP 1.83, HBA 10, HBD 3, PSA 134.66, QED 0.43
Compound (SMILES): CN1CCC(C(=O)Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: KMZDOKNRRSNTSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 544.54, ALogP 3, HBA 9, HBD 3, PSA 140.29, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCN)CC4)c2)CC1
InChIKey: FNVWTCCOPVJPNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.54, ALogP 1.89, HBA 10, HBD 3, PSA 140.45, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCOC3CCOCC3)CC4)c2)CC1
InChIKey: UPPBHPLFAHWJFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 616.65, ALogP 3.13, HBA 11, HBD 2, PSA 132.89, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1
InChIKey: YALDCBLTYPJUTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.57, ALogP 2.28, HBA 10, HBD 3, PSA 140.45, QED 0.39
Compound (SMILES): CN(C)CCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: JFSOUEUFOCRRAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.62, ALogP 2.88, HBA 10, HBD 2, PSA 117.67, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: DHCXLHHNIJCKEW-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Dy-635-pNPY from human Y5R expressed in CHO cells by flow cytometry
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 963.24, ALogP 7.39, HBA 7, HBD 7, PSA 194.16, QED 0.01
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3)cc1
InChIKey: XQPKHRSBCBVPLK-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.51, ALogP 3.28, HBA 6, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3=O)cc1
InChIKey: YGABZLHQYXEOHY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.49, ALogP 2.92, HBA 7, HBD 2, PSA 105.68, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)OC3=O)cc1
InChIKey: AUXOGZPFZJCDLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.46, ALogP 2.53, HBA 7, HBD 2, PSA 105.68, QED 0.74
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1COC2(C)C
InChIKey: BTHZAHIZMRYHOX-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCC#N)cc2)nc2c1COC2(C)C
InChIKey: MRSNNKTWHOYIHT-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.52, ALogP 3.17, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C
InChIKey: BAPFSLSWVWETLT-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.52, ALogP 2.65, HBA 7, HBD 2, PSA 97.84, QED 0.76
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1COC2(C)C
InChIKey: NIVQDDVZJRCEDJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.54, ALogP 3.51, HBA 8, HBD 2, PSA 106.43, QED 0.61
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC[C@@H](O)CO)cc2)nc2c1COC2(C)C
InChIKey: CKXMXCVNUVLVAU-WMLDXEAASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.53, ALogP 1.61, HBA 8, HBD 4, PSA 129.07, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1COC2(C)C
InChIKey: NJMOMAHSXKGSRA-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.51, ALogP 3.57, HBA 7, HBD 2, PSA 92.37, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1
InChIKey: XTXABAFHFAKGDD-IVCQMTBJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 88.61, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC2CC2)OC3)cc1
InChIKey: XTXABAFHFAKGDD-LMKMVOKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 88.61, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: KTDFILJQDSUXIQ-WNSKOXEYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.53, ALogP 2.64, HBA 7, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: MMRPGKGGMCYSNW-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: FJBREUFAQWYZQP-RHGYRFJNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 453.54, ALogP 2.78, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: KTDFILJQDSUXIQ-NPMXOYFQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.53, ALogP 2.64, HBA 7, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: MMRPGKGGMCYSNW-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: FJBREUFAQWYZQP-NXMSCROESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.54, ALogP 2.78, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCC#N)OC3)cc1
InChIKey: AOIIPRRAWWVKKQ-UPCLLVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.54, ALogP 3.56, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCC#N)OC3)cc1
InChIKey: AOIIPRRAWWVKKQ-FYSMJZIKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.54, ALogP 3.56, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCN(C)C)OC3)cc1
InChIKey: YXCSOVNWVXUYBY-GKVSMKOHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 468.6, ALogP 3.21, HBA 7, HBD 2, PSA 91.85, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCOC)OC3)cc1
InChIKey: QPZOGYGGPPCZSA-FYSMJZIKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.56, ALogP 3.29, HBA 7, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCOC)OC3)cc1
InChIKey: QPZOGYGGPPCZSA-UPCLLVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.56, ALogP 3.29, HBA 7, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CO)OC3)cc1
InChIKey: GHEIKGPPFOPOIX-FPTDNZKUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CO)OC3)cc1
InChIKey: HKBAWZUANVEEQO-NRFANRHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.48, ALogP 1.86, HBA 7, HBD 3, PSA 108.84, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CO)OC3)cc1
InChIKey: GHEIKGPPFOPOIX-RCDICMHDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CO)OC3)cc1
InChIKey: HKBAWZUANVEEQO-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.48, ALogP 1.86, HBA 7, HBD 3, PSA 108.84, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1
InChIKey: MGIPTBOLCHDSDN-LMKMVOKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.59, ALogP 3.42, HBA 7, HBD 3, PSA 108.84, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1
InChIKey: SOAONDOGFZWZCO-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.56, ALogP 3.03, HBA 7, HBD 3, PSA 108.84, QED 0.61
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1
InChIKey: MGIPTBOLCHDSDN-IVCQMTBJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.59, ALogP 3.42, HBA 7, HBD 3, PSA 108.84, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1
InChIKey: SOAONDOGFZWZCO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.56, ALogP 3.03, HBA 7, HBD 3, PSA 108.84, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: DXTFDOIEUMNMMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 462.57, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: DUYVMDDLFWXUHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 501.43, ALogP 5.34, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: VGOPWFPTLSPLJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 425.5, ALogP 3.72, HBA 5, HBD 1, PSA 57.95, QED 0.6
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3/E2 loop of D2 receptor expressed in HEK293 cells
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3c(c21)CCO3
InChIKey: MMMAALHYEKMNHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by EnVision Multilabel Plate Readers
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 339.48, ALogP 4.43, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)NCCC1=C(c2cccc(C(C)C)c2)Cc2ccc3c(c21)CCO3
InChIKey: VERILOROOMDMCV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 361.49, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: CSQTYZHHBNDDMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.53, ALogP 3.73, HBA 6, HBD 1, PSA 67.18, QED 0.53
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: TXDNMFSXILPGFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.39, ALogP 5.03, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JLMZACVBNICYMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.52, ALogP 3.46, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: VIHBCLOGDPFGGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 463.38, ALogP 4.75, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: QULJKIQETSQZKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.59, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: GTBCNDPVHSBZNR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.46, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: DSOWHOSHPUSGFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.57, ALogP 4.19, HBA 5, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: LIJLYDMKDQLIKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 480.44, ALogP 5.49, HBA 4, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: XUBVWPDKERMCAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.55, ALogP 3.47, HBA 5, HBD 2, PSA 69.83, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: WBGWXELVCBHOMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493.41, ALogP 4.76, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: CNIUTIHLBNEOKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 474.41, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CN(CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: KROSHEKWTTXFGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.5, ALogP 6.55, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2C(=N)N)cc1.Cl
InChIKey: DZJFOZAYJQCRHK-FTBISJDPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.6, ALogP 5.69, HBA 2, HBD 2, PSA 70.18, QED 0.26
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-XXBNENTESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIKey: LJJCBAJFIJWQEN-SNYZSRNZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.62, ALogP 6.06, HBA 4, HBD 2, PSA 96.21, QED 0.32
Compound (SMILES): CC=CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IMEAZPZIQNSCGN-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): C=CCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HSGBJOHWSGWTQR-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): CC/C=C\CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IJPYUEUXCRTVKI-WQMAPKSTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=C(NCCC1=CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IUCGLNGAPACLER-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 277.37, ALogP 2.96, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): O=C(NCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FQBGGRRSQOMUKR-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(NCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: ZONNCXZCRDJUSI-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 293.41, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: YHDWHLOICXDGMZ-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.44, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PLNKQIULCCRLIX-HSZRJFAPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of mouse P2Y14 receptor in presence of 2% HSA
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.41, ALogP 7.19, HBA 2, HBD 2, PSA 57.53, QED 0.3