lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: JDDBODGIBAEVFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 1, PSA 50.44, QED 0.52
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: MZCPYJQKQLUBAD-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.43, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: JSJIONMPHFVJMY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(C)c3)c(=O)oc2c1
InChIKey: QPKRAAIWDLDDGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.46, ALogP 5.43, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(C)c3)c(=O)oc2c1
InChIKey: XBDUOBWGVBKAJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: VZYCAUIYIZSPQY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: YTMWQUZIAWWYFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: PSWHWCGBEPXOFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: HEULDPGYVKUNLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 356.85, ALogP 5.48, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIKey: LRUUZTQRZXANAR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIKey: LIKARPKWINWYAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.85, ALogP 5.48, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: XGVMJRRAQJNWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.54, ALogP 6.64, HBA 3, HBD 0, PSA 39.44, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: ZDCIQHUTWQLKJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 378.51, ALogP 6.34, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(ccc3cc4c(ccc5oc(C(=O)O)cc54)cc32)o1
InChIKey: MBDNHHKZEBJSRM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of CK2alpha using RRREDEESDDEE as substrate after 5 mins by scintillation counter in presence of [gamma-32P]ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.29, ALogP 4.88, HBA 4, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: FLNASPMZRNYEQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.5, ALogP 4.53, HBA 5, HBD 1, PSA 73.27, QED 0.49
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: VAUWUKVZPXCDOH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 463.52, ALogP 4.26, HBA 6, HBD 1, PSA 97.06, QED 0.49
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1
InChIKey: MAXMBSSGZYMDKT-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.55, ALogP 4.9, HBA 5, HBD 1, PSA 73.27, QED 0.41
Compound (SMILES): CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: MTNHQSSEAULFMW-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 425.51, ALogP 4.09, HBA 4, HBD 1, PSA 60.38, QED 0.64
Compound (SMILES): CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: ZHBQVFWGAQTZHO-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.98, ALogP 4.63, HBA 6, HBD 2, PSA 102.37, QED 0.4
Compound (SMILES): NC1=N[C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: UDQUVXUVXUGJFO-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 467.4, ALogP 4.85, HBA 5, HBD 1, PSA 77.05, QED 0.44
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21
InChIKey: AQKMASIJQXIOKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 3.55, HBA 5, HBD 1, PSA 77.05, QED 0.6
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21
InChIKey: JLXRYBDDOAPKHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 431.42, ALogP 4.57, HBA 5, HBD 1, PSA 77.05, QED 0.52
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: JTYGZAPMRYLRCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.41, ALogP 3.69, HBA 5, HBD 1, PSA 77.05, QED 0.59
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1
InChIKey: UUWQNWDGYVGXQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.85, ALogP 4.74, HBA 4, HBD 1, PSA 56.84, QED 0.69
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1
InChIKey: METABQXTPBWILS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.86, ALogP 4.6, HBA 4, HBD 1, PSA 56.84, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1
InChIKey: PKJHAIURSFBSII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 1, PSA 69.73, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1
InChIKey: KUSOYGILTFFDRU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.39, ALogP 2.74, HBA 6, HBD 1, PSA 82.62, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4ccc(F)nc4)c3)COC(N)=N2)cc1
InChIKey: RFRRGWXFYJGVKX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 363.39, ALogP 3.48, HBA 5, HBD 1, PSA 69.73, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1
InChIKey: WCJQDRXUNINKDD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.39, ALogP 3.48, HBA 5, HBD 1, PSA 69.73, QED 0.72
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1
InChIKey: ZRSKBWQUUIETSK-OAQYLSRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.37, ALogP 4.08, HBA 5, HBD 1, PSA 69.73, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21
InChIKey: VTQUDYRMABZDOU-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.61, ALogP 3.72, HBA 5, HBD 3, PSA 83.48, QED 0.54
Compound (SMILES): CCc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIKey: MVNAHFXMFHZPRR-RJGXRXQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.56, ALogP 3.09, HBA 5, HBD 3, PSA 83.48, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(Cl)cc21
InChIKey: GAJBSPCTRUBDAK-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.95, ALogP 3.18, HBA 5, HBD 3, PSA 83.48, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncccc21
InChIKey: KXWWMQRXUZFAKE-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 3, PSA 83.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3)ccc1O2
InChIKey: GOFHXNZNUWXPRS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.4, ALogP 4.06, HBA 5, HBD 1, PSA 66.07, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3C)ccc1O2
InChIKey: OLAQBZBKMOPUOH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(C)c3)ccc1O2
InChIKey: NWMFBKUHCMUGKM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(C)cc3)ccc1O2
InChIKey: XJPGCXFUFOVMHC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2
InChIKey: CPTSXKPUIKUWDU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2
InChIKey: NKHRLQPRZCHQJE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2
InChIKey: DXRYFIGXKYTLSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2
InChIKey: BTRULLDBMGKWLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.39, ALogP 4.96, HBA 6, HBD 1, PSA 75.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2
InChIKey: LHGYIKYEZVLFIW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.39, ALogP 4.96, HBA 6, HBD 1, PSA 75.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3F)ccc1O2
InChIKey: HPIQWCZVOWLGJL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3F)ccc1O2
InChIKey: MZAQHZZELBJHGJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2
InChIKey: WIRKEQRUHLXVOQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2
InChIKey: NSIJUJTVSFVOSJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 406.41, ALogP 4.2, HBA 6, HBD 1, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)c2cc(OC)ccc2O3)c1
InChIKey: MVXQIQQZUNOJEY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 406.41, ALogP 4.2, HBA 6, HBD 1, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2
InChIKey: KKLOGTHCFUTDNH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 424.86, ALogP 5.16, HBA 5, HBD 1, PSA 66.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: OBYZGFIQLJUGCH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.38, ALogP 3.59, HBA 6, HBD 1, PSA 78.96, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cnccc3F)ccc1O2
InChIKey: UNEXAFIOVQJXKJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.38, ALogP 3.59, HBA 6, HBD 1, PSA 78.96, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccnc(Cl)c3)ccc1O2
InChIKey: VAZIEHLSWRALTQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 393.83, ALogP 4.1, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2
InChIKey: OLJFMUPYPYNPMT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.39, ALogP 3.45, HBA 6, HBD 1, PSA 78.96, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-FQEVSTJZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): CCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: GXLBLAWTCDBEDC-QFIPXVFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 388.43, ALogP 3.63, HBA 7, HBD 1, PSA 91.85, QED 0.73
Compound (SMILES): CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JWSHQJYDXNPIKG-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.45, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.71
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholine-induced stimulation effect measured after 10 mins carbamylcholine challenge by 86Rb+ ion flux assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholine-induced stimulation effect measured after 10 mins carbamylcholine challenge by 86Rb+ ion flux assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(O)=C(C)C2=O
InChIKey: NSQSWGHMRDOITD-YWEYNIOJSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 2.3, HBA 6, HBD 1, PSA 93.56, QED 0.68
Compound (SMILES): C/C=C(/C)C(=O)OCC1C2=C(C=CN1C=O)C(=O)C(C)=C(OC)C2=O
InChIKey: VRZJVUPPQWDFAC-YHYXMXQVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.35, ALogP 1.22, HBA 6, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): C1=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H]2NCCCN[C@@H]2C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/1
InChIKey: ZKTFUNZCYRUILZ-ROZCUQDQSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 368.61, ALogP 5.07, HBA 2, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCC/C=C/[C@@H](O)C#C
InChIKey: TVJMVJZXKBSCJA-RPTVNZPSSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 669.05, ALogP 10.88, HBA 3, HBD 3, PSA 60.69, QED 0.04
Compound (SMILES): O=C1/C(=C/c2cc(Br)ccc2O)Oc2ccccc21
InChIKey: AUKZKXDRMUZVNF-ZSOIEALJSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length recombinant human SIRT1 expressed in Escherichia coli BL21 (DE3) PLysS using Fluor-de-Lys as substrate by fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.14, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)Oc2ccccc21
InChIKey: AEPSDRVBEQFMLF-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 240.23, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: NRRILVLCPJUGCY-FQELHTAISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.56, ALogP 3.61, HBA 6, HBD 2, PSA 81.59, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIKey: PSNRYUGYGZTZSY-ZWDAVXSWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.03, ALogP 3.01, HBA 7, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DMFQEDIRMMWZOK-ZPMCFJSWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.03, ALogP 3.54, HBA 6, HBD 1, PSA 72.8, QED 0.68
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: SBBKNPLQAOQYBE-SXSPYAJSSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.07, ALogP 4.03, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): CC(C)N(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: MGQHBEKIVYECCS-DUXKGJEZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.03, ALogP 3.44, HBA 6, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: UVHCRURXEOGIOT-ZPMCFJSWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.04, ALogP 2.87, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@H](NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)CC1
InChIKey: IHLLUUVHYRQMCS-YHBXUWTPSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.1, ALogP 3.65, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: ROHAVZMZAUESFZ-SXSPYAJSSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.07, ALogP 3.12, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4)CC3)c21
InChIKey: XLELDVURKKAFNR-QEMXTEJRSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.02, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4COCCN4)CC3)c21
InChIKey: PTVFSXRIKOGGFI-LKRGOLFISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.99, ALogP 2.09, HBA 7, HBD 2, PSA 90.82, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIKey: HRAHACAUFMCZSB-KBRIMQKVSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.48, ALogP 2.43, HBA 6, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1
InChIKey: ACYVWONXYYNPDK-WRWLIDTKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476, ALogP 3.24, HBA 6, HBD 2, PSA 81.59, QED 0.67
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)CC3)c21
InChIKey: FKWGZLUCQAOQDJ-KBRIMQKVSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 415.93, ALogP 2.06, HBA 6, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DJKIPNZIOLJURK-MAODMQOUSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.02, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCF)c4ccc(Cl)cc4)CC3)c21
InChIKey: FBKMTIFHOJFMDP-ATZDWAIDSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.97, ALogP 2.66, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(F)(F)F)c4ccc(Cl)cc4)CC3)c21
InChIKey: RERSEUJKWZVXCS-ZTFGCOKTSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.95, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): COCCNC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: FSRSVUZZWCRRDS-NSISKUIASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.01, ALogP 2.34, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21
InChIKey: FYEWVYNHLZNOSJ-NSISKUIASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.03, ALogP 2.46, HBA 7, HBD 3, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4)CC3)c21
InChIKey: NEEIYKGPXDSGBL-LKRGOLFISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.99, ALogP 2.86, HBA 6, HBD 2, PSA 81.59, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-AHRSYUTCSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-NSISKUIASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-AHRSYUTCSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3(F)F)CC1)c1ccc(Cl)cc1
InChIKey: GYYWFOFPSXMXBV-VQIMIIECSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 4177 nM (pChEMBL 5.380000114440918)
Descriptors: MW 477.99, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YIOYTLIENRRHFN-YLJYHZDGSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.01, ALogP 3.61, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)(C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: HJJMYXRGMOJLSQ-HXUWFJFHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.03, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): C=C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c21
InChIKey: XDQKFRGGLYEIJJ-WIYYLYMNSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.02, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1)c1ccc(Cl)cc1
InChIKey: WWGYSLWSIAEYKJ-AZUAARDMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CO)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YHHPZWJUTYTTMC-AZUAARDMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.01, ALogP 2.58, HBA 6, HBD 2, PSA 81.59, QED 0.66
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHVWMZIJTXDVMP-ACVSCHTLSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Positive ago-allosteric modulation of GLP2R overexpressed in human SE302 cells assessed as placental alkaline phosphatase activation measured on day 3 by Alamar Blue assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2689.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: MYKFSDGCGNRIEA-KXTJMAPWSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Positive ago-allosteric modulation of GLP2R overexpressed in human SE302 cells assessed as placental alkaline phosphatase activation measured on day 3 by Alamar Blue assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3557.95