lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VJGYEDILSGGSMK-NUINQRJCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: UHHAJQVIKPJWKL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 434.37, ALogP 5.51, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: AGIAGHRFZKNHMN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 420.34, ALogP 5.12, HBA 4, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(Cl)cc(Cl)cn3c2CC(=O)N(C)c2ccccc2)cc1
InChIKey: QJCLUBBQLHBLOP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 440.33, ALogP 5.52, HBA 4, HBD 0, PSA 46.84, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC(=O)CN)cc2)nc2c(Cl)cc(Cl)cn12.Cl
InChIKey: OYEARBUVUVDMJU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.39, ALogP 4.36, HBA 6, HBD 1, PSA 89.93, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: YVKJVUJRJJSJAZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.78
Compound (SMILES): O=C(O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: SUNHIPUUUZYMRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 498.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.49, ALogP 4.94, HBA 3, HBD 2, PSA 65.56, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: QBSITFVJIIPBDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 467.56, ALogP 4.99, HBA 3, HBD 2, PSA 57.36, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: IVCXXYAPUGLPQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.59, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: VLMQEJQNJJVDFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 11.28 nM (pChEMBL 7.949999809265137)
Descriptors: MW 481.59, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIKey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.44, ALogP 2.31, HBA 5, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): CC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIKey: NADJKCIOGSRVDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.52, ALogP 2.54, HBA 6, HBD 2, PSA 111.16, QED 0.26
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc5ccccc5c4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MQIKELXIESDQGT-AWIMHGMTSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 746.72, ALogP -2.39, HBA 15, HBD 10, PSA 283.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)C4CCCCC4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GRCDHCHIJMMAFY-MXATYJMQSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 702.71, ALogP -3.28, HBA 15, HBD 10, PSA 283.26, QED 0.09
Compound (SMILES): CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC[C@H]2O[C@@H](Oc3ccc(OC)cc3)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIKey: AQRYTCDTNGZNDS-YUFJKUPGSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 40850 nM (pChEMBL 4.389999866485596)
Descriptors: MW 690.7, ALogP -3.28, HBA 15, HBD 10, PSA 283.26, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)C(c4ccccc4)c4ccccc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MWLPHLWNNLDFNP-DOGXKVTLSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 786.78, ALogP -2.02, HBA 15, HBD 10, PSA 283.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)CCc4ccccc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: BYLUEHHQMQLGSO-YFHCUYOWSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 724.71, ALogP -3.22, HBA 15, HBD 10, PSA 283.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)CCc4ccc(O)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: UNCKPBBDZIWFPN-YFHCUYOWSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 740.71, ALogP -3.52, HBA 16, HBD 11, PSA 303.49, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)CCCc4cc5cccc6ccc7cccc4c7c65)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JXKPJDVYYNMEAN-VRAQSZJHSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 862.88, ALogP 0.06, HBA 15, HBD 10, PSA 283.26, QED 0.06
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HVTMOYFJFWJJPL-CYOLFESQSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 772.76, ALogP -1.88, HBA 15, HBD 10, PSA 283.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YQANNYHXHYZUPK-ZSGSMGMISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 786.78, ALogP -1.95, HBA 15, HBD 10, PSA 283.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc5ccccc5c4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: BDPYJKQBNAKWGP-KBOYKCPCSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 760.75, ALogP -2.46, HBA 15, HBD 10, PSA 283.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RHNNBOLUOGPAJV-CYOLFESQSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 788.76, ALogP -2.17, HBA 16, HBD 11, PSA 303.49, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5cccc(C(=O)O)c5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: CQCOEZZKNTWVKH-OVJUPXANSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 816.77, ALogP -2.18, HBA 16, HBD 11, PSA 320.56, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccc(C(=O)O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WFSFIPBIAKPRRB-OVJUPXANSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 73250 nM (pChEMBL 4.130000114440918)
Descriptors: MW 816.77, ALogP -2.18, HBA 16, HBD 11, PSA 320.56, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5cccc(O)c5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FTTNYZZGTNVYDR-ZSGSMGMISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 802.78, ALogP -2.24, HBA 16, HBD 11, PSA 303.49, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OTRZIYCZOYEUAW-ZSGSMGMISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 802.78, ALogP -2.24, HBA 16, HBD 11, PSA 303.49, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4cc(OC)cc(OC)c4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OKHMNVKINAKOEW-MDKPOLTHSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 24760 nM (pChEMBL 4.610000133514404)
Descriptors: MW 742.73, ALogP -3.17, HBA 17, HBD 10, PSA 284.65, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCC4CCCCC4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FLGCSGPEVBZPHV-VFZUFKCMSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 688.72, ALogP -2.8, HBA 15, HBD 10, PSA 266.19, QED 0.09
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SUDAYRLDSUECQH-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 758.77, ALogP -1.52, HBA 15, HBD 10, PSA 266.19, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YMCSWNJBXCUFBI-GFAHYQBQSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 772.8, ALogP -1.47, HBA 15, HBD 10, PSA 266.19, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCCCCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RLBZIAPNPGDHPO-ASTWIUIPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 800.85, ALogP -0.69, HBA 15, HBD 10, PSA 266.19, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QATDWUKLFZZIKB-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 774.77, ALogP -1.81, HBA 16, HBD 11, PSA 286.42, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(C(=O)O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GGKKLQDUABQFQF-AMHJAUMISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 802.78, ALogP -1.82, HBA 16, HBD 11, PSA 303.49, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5cccc(C(=O)O)c5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WCWSSEDKQNAMKE-AMHJAUMISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 802.78, ALogP -1.82, HBA 16, HBD 11, PSA 303.49, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5cccc(O)c5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXIOSKUJBCNKEQ-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 774.77, ALogP -1.81, HBA 16, HBD 11, PSA 286.42, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccccc5O)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YIBLAKJMSSTZDU-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 774.77, ALogP -1.81, HBA 16, HBD 11, PSA 286.42, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(OC)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YJRCYNFKPDFLDL-GFAHYQBQSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 788.8, ALogP -1.51, HBA 16, HBD 10, PSA 275.42, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(C)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GJQOHKIMPYDVHO-GFAHYQBQSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 772.8, ALogP -1.21, HBA 15, HBD 10, PSA 266.19, QED 0.08
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WOBPUCZIEBDMIU-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 826.77, ALogP -0.5, HBA 15, HBD 10, PSA 266.19, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(F)(F)F
InChIKey: OBLTUHUUKJQHRW-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 836.45, ALogP 8.99, HBA 8, HBD 2, PSA 84.99, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: RLJOZRFWOFYEQE-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 742.32, ALogP 7.56, HBA 9, HBD 2, PSA 124.89, QED 0.05
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: ITFHGSGWNBNFCM-DIPNUNPCSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 855.48, ALogP 7.65, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1
InChIKey: NTAMUMHGDBRIOA-DIPNUNPCSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 782.48, ALogP 8.28, HBA 8, HBD 2, PSA 84.99, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1
InChIKey: IGAMPBMZUPINSL-DIPNUNPCSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 768.45, ALogP 7.97, HBA 8, HBD 2, PSA 84.99, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1OC(F)(F)F
InChIKey: SQQCWAUDUKFTMP-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 852.45, ALogP 8.87, HBA 9, HBD 2, PSA 94.22, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C#N
InChIKey: DKVXIGRNBOYGHE-DIPNUNPCSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 793.46, ALogP 7.84, HBA 9, HBD 2, PSA 108.78, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(=O)C(F)(F)F
InChIKey: QNCXHFNMOFGZBZ-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 864.46, ALogP 8.72, HBA 9, HBD 2, PSA 102.06, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(C)(=O)=O
InChIKey: XUWHUZSSFRJMRF-PSXMRANNSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 846.54, ALogP 7.38, HBA 10, HBD 2, PSA 119.13, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: UYGMILFWLACWDL-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 900.51, ALogP 8.27, HBA 10, HBD 2, PSA 119.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: XHJJDOWOWIVDLG-UUWRZZSWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 803.45, ALogP 7.65, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: IBLRHIQQGLQOIC-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 817.48, ALogP 8.04, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SGDQZHZDGVFNDM-PSXMRANNSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 831.5, ALogP 8.43, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C/C4=C(\c5ccc(Cl)cc5)CCCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WWAGSXGDZHRSKI-MRVXYEKDSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 845.53, ALogP 8.82, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: NBMKOQKSMOMHKB-PSXMRANNSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 845.53, ALogP 8.68, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: CGRQZLLZTBOPHS-UUWRZZSWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 819.45, ALogP 6.89, HBA 11, HBD 2, PSA 137.36, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1
InChIKey: LYHRUTLXGWTOTD-DIPNUNPCSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 946.58, ALogP 8.2, HBA 11, HBD 2, PSA 128.36, QED 0.11
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(F)c2)c1
InChIKey: FRUIQFAODWYXKN-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.4, ALogP 3.87, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIKey: HFFVHAAJKUYKNV-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 438.4, ALogP 4.75, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: SZOVZCFAFBBGEL-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 438.4, ALogP 4.75, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4[N+](=O)[O-])C3=O)c2)c1
InChIKey: IQJYAXUFAAVGIR-XSFVSMFZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 429.43, ALogP 3.94, HBA 5, HBD 1, PSA 101.78, QED 0.28
Compound (SMILES): CN(C)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1
InChIKey: QRXPZWLLSYLKBW-GQCTYLIASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.05, ALogP 6.35, HBA 7, HBD 1, PSA 69.77, QED 0.31
Compound (SMILES): Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)ccc23)cc1Cl
InChIKey: KZDAIKQVGILBGU-NSCUHMNNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.06, ALogP 5.73, HBA 8, HBD 1, PSA 79, QED 0.34
Compound (SMILES): Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCC4)ccc23)cc1Cl
InChIKey: GRHOYOOWROAODJ-QHHAFSJGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.09, ALogP 6.89, HBA 7, HBD 1, PSA 69.77, QED 0.28
Compound (SMILES): Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCCC4)ccc23)cc1Cl
InChIKey: XBJBBROJSDKTIY-XVNBXDOJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.11, ALogP 7.28, HBA 7, HBD 1, PSA 69.77, QED 0.26
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: BVIACUNLZKXFJC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.75, ALogP 9.32, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(Br)c1)n2CCC(N)=O
InChIKey: JCTYSOVQZGLZOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.44, ALogP 4.47, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIKey: NXRLGKUUBJUCPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.44, ALogP 4.47, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: OGZCHMBOZNMDQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.98, ALogP 4.36, HBA 5, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
InChIKey: NWKSLWHGCANTBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.57, ALogP 3.72, HBA 6, HBD 2, PSA 119.55, QED 0.51
Compound (SMILES): Cc1ccc2c(OC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NOWZJRBCCAIPBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 3.6, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): Cc1ccc2c(OCC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: GHGGALKHUTUYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.52, ALogP 3.85, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OJZXMIJRTCOCAJ-QDXDGFHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 486.61, ALogP 3.5, HBA 5, HBD 2, PSA 73.24, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DSICSIFFXHDWFT-RCOXUUTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.49, ALogP 4.33, HBA 5, HBD 2, PSA 73.24, QED 0.59
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC(=O)CCC(=O)OC)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: CWKDDRPAOBPVPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.44, ALogP 5.36, HBA 7, HBD 0, PSA 90.21, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: HFLZKYYKRXMNPI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 449.34, ALogP 5.41, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(N)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FAPAJJYJFMJOFW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 419.36, ALogP 5.08, HBA 4, HBD 1, PSA 63.63, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(N)cc2)nc2c(Cl)cc(Cl)cn12.Cl
InChIKey: PEZRFHGQDKRICV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 419.36, ALogP 5.08, HBA 4, HBD 1, PSA 63.63, QED 0.54
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: YDCWHOYYMICCQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 490.69, ALogP 7.11, HBA 2, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: ULYGZZPDPDMBCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510.8
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: VZFYQAAXSLVYIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.72, ALogP 7.63, HBA 4, HBD 0, PSA 33.95, QED 0.16
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: KFSYSSDWPKWGAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 479.57, ALogP 5.13, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): O=C(NC1CCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OXCODUCJRWQMNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 493.6, ALogP 5.52, HBA 3, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: VKLJOUGRSNUTNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.65, ALogP 6.3, HBA 3, HBD 2, PSA 57.36, QED 0.37
Compound (SMILES): O=C(NCC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XXNJBGZBTVVHER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 493.6, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2/C(=N/O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: AEYOFSDOUDWPBA-GXVXDJONSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 555.68, ALogP 5.16, HBA 8, HBD 2, PSA 101.21, QED 0.18
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: DBGFKAQCBIFIOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.57, ALogP 3.4, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: MVRNOBFRDNZTMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.56, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.41
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIKey: GXUAESATMIDZDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.62, ALogP 5.75, HBA 6, HBD 1, PSA 84.67, QED 0.26
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: VUOZTGVYOFFWCN-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 191.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(C(=O)c4ccc(F)cc4)C3=O)c2)c1
InChIKey: BNADTZLIYRXONR-HYARGMPZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.44, ALogP 3.81, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): CN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: PRHQVPODPKBPSI-HWKANZROSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 544.13, ALogP 6.04, HBA 8, HBD 1, PSA 73.01, QED 0.29
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): CCN(CC)CCC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1
InChIKey: GJTMJMUIFFQIQN-VQHVLOKHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.13, ALogP 7.52, HBA 7, HBD 1, PSA 69.77, QED 0.2
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: QQARVDDXXOAGRJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 3, PSA 94.83, QED 0.66
Compound (SMILES): Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O
InChIKey: BFDSXZBKXYAVJO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 376.41, ALogP 3.96, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: HANBALNYYYHWDJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 364.48, ALogP 5.42, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIKey: WUVPXYNLBRCQBZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 474.73, ALogP 9.3, HBA 4, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: SOUJLPAHIQSVAN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.74, ALogP 9.37, HBA 4, HBD 3, PSA 77.76, QED 0.11
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: RNEFFUKHZIEUKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.57, ALogP 3.72, HBA 6, HBD 2, PSA 119.55, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2cc(N(C)C(=O)C3CCCCC3)ccc2n1CCC(N)=O
InChIKey: LUBWTIUGXILJHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 461.57, ALogP 4.02, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
InChIKey: PZTMNGIWLGNPHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 461.57, ALogP 4.02, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: BIMDLYKTGNEGNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.57, ALogP 4.02, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-QHDQMWQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65