lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCNS(N)(=O)=O)cc(OC)c1OC
InChIKey: XURRVLONLNFQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.34, ALogP 0.05, HBA 5, HBD 2, PSA 99.88, QED 0.74
Compound (SMILES): COc1cccc(CCNS(N)(=O)=O)c1OC
InChIKey: IIQNQZNOESPILM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1OC
InChIKey: IJTGKNWTGSAYSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1
InChIKey: QOIDUIPJOJGEDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccccc1CCNS(N)(=O)=O
InChIKey: WUOMZEJCDGOXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): CCCCn1c(C)c(C)cc(C(=O)NCc2ccccc2)c1=O
InChIKey: KKHOPLIFMNQYLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.41, ALogP 3.2, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c(CC)c(C)cc(C(=O)NCc2ccccc2)c1=O
InChIKey: ZKAMYFKSRGZWDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.44, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCC2
InChIKey: RETSFECQNLSYQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.42, ALogP 3.07, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCC2
InChIKey: GJQLRIWIWJAJOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.45, ALogP 3.46, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: SNDFSBWQROTRLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.51, ALogP 4.24, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CC(C)(C)O)c3)cc1OCC2
InChIKey: QKZHALLNBLDACB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 433.52, ALogP 3.42, HBA 9, HBD 1, PSA 95.81, QED 0.52
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChIKey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase (unknown origin)
Measurement: IC50 > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 460.54, ALogP 3.17, HBA 9, HBD 1, PSA 118.67, QED 0.49
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C)c4)cc2OCC3)n(C(C)C)n1
InChIKey: MPFNMPYHBKESAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 389.46, ALogP 3.49, HBA 8, HBD 0, PSA 75.58, QED 0.54
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n(C(C)C)n1
InChIKey: FSGDNSSAEHNEAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.49, ALogP 2.95, HBA 9, HBD 1, PSA 95.81, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
InChIKey: OXQIENYMRYNJKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 405.46, ALogP 2.64, HBA 9, HBD 1, PSA 95.81, QED 0.55
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)OCCn2cc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIKey: SRVFZFLOOADICX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 445.41, ALogP 2.62, HBA 9, HBD 1, PSA 95.81, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: VDUIAKPYYVJAST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.26, ALogP 3.95, HBA 4, HBD 3, PSA 100.19, QED 0.7
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(O)cc1Cl
InChIKey: YINNTXCHGCQOSC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.2, ALogP 3.69, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): NCc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: PKNVADZYRVWQCE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 379.25, ALogP 3.45, HBA 4, HBD 3, PSA 97.11, QED 0.74
Compound (SMILES): CNCc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: MCWMAUMNMGUXMS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.27, ALogP 3.71, HBA 4, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: RNSIQMSJBYJUOS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 375.21, ALogP 3.86, HBA 4, HBD 2, PSA 94.88, QED 0.85
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(-c2cn[nH]c2)cc1Cl
InChIKey: VOKQMCFXWSLSJF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 416.27, ALogP 4.38, HBA 4, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl
InChIKey: RBNYBLHXBHWSCZ-JOYOIKCWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 368.19, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIKey: FSYSOQAXVZSDSJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.52, ALogP 2.92, HBA 7, HBD 2, PSA 97.33, QED 0.64
Compound (SMILES): CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3cc(C)nc3C)cc1)CNC2=O
InChIKey: JXMGSHJTXOLNAJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 434.54, ALogP 3.23, HBA 7, HBD 2, PSA 97.33, QED 0.62
Compound (SMILES): CC(C)c1nccn1-c1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1
InChIKey: CPIWMCKHHWEDQT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.54, ALogP 3.35, HBA 7, HBD 2, PSA 97.33, QED 0.64
Compound (SMILES): CC(C)CCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: YAOJEHCXNSTNAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.53, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: PIIJIDXGYZBGMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.48, ALogP 3.08, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCCCn1c2c(cc(C(N)=O)c1=O)CCCCCC2
InChIKey: XJMCBLAMFJBKFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 276.38, ALogP 2.41, HBA 3, HBD 1, PSA 65.09, QED 0.92
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC(C)C)c1=O)CCCCCC2
InChIKey: UACCBPYRSMYMSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 318.46, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2
InChIKey: IVUOVVRJRKZZQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 358.53, ALogP 4.37, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC(C)(C)c3ccccc3)c1=O)CCCCCC2
InChIKey: XKQLZFUAJDEKLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCCc3ccccc3)c1=O)CCCCCC2
InChIKey: FAQHPPMVEUVAKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.53, ALogP 4.28, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 148.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: SGXKUDSIRVCXTR-IZAXUBKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 190.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: VPRGZBLRSGAWRB-BGYRXZFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.57, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCC2)CC1
InChIKey: LWQGADGEVSJGPF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 212.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 312.46, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(C1CCCCC1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBVAETNABFDYAY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.48, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(c1ccccc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBPZYWOEGMAJNC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-PHSANKKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 681.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: UDIDJCCXFVDPEB-YQQQUEKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.54, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: YLJQVYWTNUVLEP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: AFKOBULTASCVMS-PMSBKCLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.57, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: KGUVKPUXAPIJSW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: BEWDVGPOPIFWLH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.54, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1CCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: UWHCRJORVQCFBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 340.51, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: OOLFHBYKMZMHBX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZXXWQHJJTYRVST-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 833, ALogP 1.58, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIKey: OOOQPXIKDXSCRA-BVWCKYCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ONBTXPSIQFFZPI-FBYZWIEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1102.35
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: HKYFTGIURHUTRW-LGXZQHJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1231.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: BDZOQFBBMRXVPH-PRJVLWKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1417.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: PLUMIBDAPFTPHI-DDDCEGLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1725.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XTEZWFLMGFMXTK-QBJQTMLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1975.43
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c1)c1c(Cl)cccc1Cl
InChIKey: ZQESTSKYTMDTFO-ZJUUUORDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.21, ALogP 3.3, HBA 4, HBD 3, PSA 108.39, QED 0.72
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2nn[nH]n2)c1)c1c(Cl)cccc1Cl
InChIKey: SXPOSQNAHUKWLG-ZJUUUORDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.24, ALogP 2.9, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: TZBYGJGLZFYXII-GXFFZTMASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.2, ALogP 3.81, HBA 4, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(F)cccc1Cl
InChIKey: FUMRKDIKPPCMOS-JOYOIKCWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.74, ALogP 3.42, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: NKALKXMQBFLGQI-CMPLNLGQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as IL-12/IL18-stumulated IFNgamma production
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.75, ALogP 3.29, HBA 4, HBD 2, PSA 94.88, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
InChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 350.2, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: ZRNCYWMVVCCKCJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 365.22, ALogP 3.57, HBA 4, HBD 3, PSA 97.11, QED 0.72
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIKey: LPXDHIRCWKEQDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 389.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)c(C)c(=O)oc3c2)CC1
InChIKey: ZFQNMWDSOWCBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2Cl)CC1
InChIKey: GDJLOVJLXXMXQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 150.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.97, ALogP 4.74, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C)CC1
InChIKey: WAOPEABKCJQXOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QBXXUIOGPPBTJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A receptor (unknown origin) expressed in CHOK1 cells coexpressing Galpha15 assessed as inhibition of agonist-induced response incubated for 60 mins in incubator followed by 15 mins at room temperature by FLIPR assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QNUVGIFFQGUVAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc12
InChIKey: FYUOXXGVZBYRIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12
InChIKey: GGSRAEIJVWEHDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(C)c2oc1=O
InChIKey: SORWMUISOITOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3071.6 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.56, ALogP 6.04, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: NHVPTHMDFCUGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.57, ALogP 6.92, HBA 6, HBD 0, PSA 68.71, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(=O)oc3cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)ccc23)c1
InChIKey: NSSKEUGUCIYDNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.61, ALogP 6.79, HBA 7, HBD 0, PSA 77.94, QED 0.15
Compound (SMILES): O=c1cc(-c2cccs2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: IKMSNBKYOWTWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 6.84, HBA 7, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: BIMOEXMWKRFASR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 328.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.48, ALogP 5.03, HBA 6, HBD 0, PSA 68.71, QED 0.31
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ULSQITNJPZBJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1717.1 nM (pChEMBL 5.760000228881836)
Descriptors: MW 464.54, ALogP 5.81, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: YIIXRNABTOPDGG-NSCUHMNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.49, ALogP 5.2, HBA 6, HBD 0, PSA 68.71, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: LAFPJOIXDXNYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 517.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.48, ALogP 4, HBA 7, HBD 1, PSA 88.94, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: NGQMIUZGTLTNIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 692.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 514.55, ALogP 5.36, HBA 7, HBD 1, PSA 88.94, QED 0.29
Compound (SMILES): O=C1CC(c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2O1
InChIKey: AKQZHGSOGBAINA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.6, ALogP 6.45, HBA 6, HBD 0, PSA 64.8, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2)CC1
InChIKey: ZGRZSPGWXYXGQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 476.5, ALogP 4.8, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): CCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: BBJKRLWPMXNPAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1471.6 nM (pChEMBL 5.829999923706055)
Descriptors: MW 464.54, ALogP 5.67, HBA 6, HBD 0, PSA 68.71, QED 0.25
Compound (SMILES): CCCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: GIDGVDNPMPUBGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 409.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.56, ALogP 6.06, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): CC(C)c1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: JVPQOCXXFJGONB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 6.24, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1cc(C2CC2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: QBWHDSKMMPTKKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: FNGTXUBPHNJKKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 393.49, ALogP 3.48, HBA 6, HBD 0, PSA 58.81, QED 0.45
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: DCQJTNUDIGPAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 552.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.48, ALogP 5.11, HBA 6, HBD 0, PSA 68.71, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)oc3c2)CC1
InChIKey: JKWRGSOYBLOWMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 876.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.5, ALogP 3.78, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc12
InChIKey: ZJINFGDUUYACDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 165.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.51, ALogP 4.99, HBA 5, HBD 0, PSA 59.75, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: DUJFXRUXRHGTCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1198.7 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.59, ALogP 3.58, HBA 6, HBD 0, PSA 80.06, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: LGHHLNJMNKPPHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 999.5 nM (pChEMBL 6)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1
InChIKey: WTEPEXIENVWZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: RAGAEQXVBSYFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 529.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc12
InChIKey: XKGACDJLBWPXAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 460.5, ALogP 5.1, HBA 5, HBD 0, PSA 45.92, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1C
InChIKey: QADCPIIWBPTZDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.55, ALogP 4.7, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: BOWAAPNUZKDCFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 461.39, ALogP 5.39, HBA 5, HBD 0, PSA 45.92, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc12
InChIKey: VNVPVBRRPQUQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 449.58, ALogP 4.69, HBA 7, HBD 0, PSA 58.81, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: NAIAJYNMEREGMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.51, ALogP 5.42, HBA 6, HBD 0, PSA 68.71, QED 0.28
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5o4)CC3)ccc12
InChIKey: FWMDWROJPNMDBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1389.7 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.52, ALogP 5.28, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc12
InChIKey: ZEYNKOPSYUKEHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 146.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 448.59, ALogP 5.75, HBA 6, HBD 0, PSA 55.57, QED 0.27
Compound (SMILES): O=c1cc(CO)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: HGCMNWUMHOEWBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2156.9 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.51, ALogP 4.6, HBA 7, HBD 1, PSA 88.94, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(CO)cc(=O)oc3c2)CC1
InChIKey: XNXXRSKVPRVXAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 3.28, HBA 7, HBD 1, PSA 75.38, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: GKSPYGYNVWVOQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 256.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 512.58, ALogP 6.78, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1
InChIKey: BLZQQQSUIRKTBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 5.45, HBA 6, HBD 0, PSA 55.15, QED 0.23
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: BHSNCEPHUDDNNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.48, ALogP 6.13, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)CC1
InChIKey: BCCVUKGKQRRJOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 399.54, ALogP 2.45, HBA 4, HBD 1, PSA 59.13, QED 0.85
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)c(C)c2)CC1
InChIKey: QVEYYVHLQBRQNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.57, ALogP 2.75, HBA 4, HBD 1, PSA 59.13, QED 0.83
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1
InChIKey: OSBYOAIKJPMFDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 42.06, QED 0.79
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCCCC3)cc2)C1
InChIKey: PYUCVLVRHYGSER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 356.51, ALogP 3.77, HBA 3, HBD 1, PSA 38.82, QED 0.9
Compound (SMILES): CC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C1
InChIKey: QIACIVDGXFNLRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.57, ALogP 2.83, HBA 4, HBD 1, PSA 59.13, QED 0.82
Compound (SMILES): CC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)c(C)c2)C1
InChIKey: XPNGRYZHYABEFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.59, ALogP 3.14, HBA 4, HBD 1, PSA 59.13, QED 0.8
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cccs3)cc2)C1
InChIKey: MWATVQYCLGPJBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 384.55, ALogP 4.13, HBA 4, HBD 2, PSA 47.61, QED 0.81