lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: GOYGSVJFUAFYBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.01, ALogP 2.79, HBA 8, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: ZCIKFKXYSZCGTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.49, ALogP 2.55, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: HVSBKTAFBBXIGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: JWFASRFEZHUZFO-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
InChIKey: OSTIXKKSSZMBPY-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.76, ALogP 4.89, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cn3)CC2)cn1
InChIKey: CKLVLBHPCGYRLW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 485.41, ALogP 1.88, HBA 7, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3Cl)CC2)cn1
InChIKey: XBUBRXIUOXRHDZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.86, ALogP 2.54, HBA 7, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3Br)CC2)cn1
InChIKey: LIQUTPXNQZLJQR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 564.31, ALogP 2.64, HBA 7, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CC3CC3)CC2)cn1
InChIKey: BYEMBCMKWLSJMV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 549.5, ALogP 2.64, HBA 7, HBD 2, PSA 112.65, QED 0.45
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)CC2)cn1
InChIKey: GFIZSHIZDGXOOZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.46, ALogP 1.23, HBA 8, HBD 3, PSA 132.88, QED 0.39
Compound (SMILES): COCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1
InChIKey: GBXLKJZAFUNCAL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 553.49, ALogP 1.88, HBA 8, HBD 2, PSA 121.88, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1
InChIKey: IPFHIRADXSTLLO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 567.51, ALogP 2, HBA 8, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCCO)CC2)cn1
InChIKey: AAYMCJNHVXSVMI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 553.49, ALogP 1.62, HBA 8, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cc[nH]n3)CC2)cn1
InChIKey: XJAYFXQZHIUZOP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 551.47, ALogP 2.27, HBA 8, HBD 3, PSA 141.33, QED 0.41
Compound (SMILES): Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: HYRZJDXFIXBPRU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 565.5, ALogP 2.28, HBA 9, HBD 2, PSA 130.47, QED 0.45
Compound (SMILES): CCn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: UXYWLSVXCOTUNW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 579.53, ALogP 2.77, HBA 9, HBD 2, PSA 130.47, QED 0.43
Compound (SMILES): CC(C)n1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: XTRFXBHWHPWRRU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 593.55, ALogP 3.33, HBA 9, HBD 2, PSA 130.47, QED 0.42
Compound (SMILES): CC(C)(C)n1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: YJYSRKFLYXKURK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 607.58, ALogP 3.5, HBA 9, HBD 2, PSA 130.47, QED 0.42
Compound (SMILES): Cc1c(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cnn1C
InChIKey: IHIWYRPASJOQTM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 579.53, ALogP 2.59, HBA 9, HBD 2, PSA 130.47, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccoc3)CC2)cn1
InChIKey: QGQJZMHESTYQND-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 551.47, ALogP 3.14, HBA 8, HBD 2, PSA 125.79, QED 0.46
Compound (SMILES): Cc1csc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1
InChIKey: CPHFZQDJCSXZMD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.56, ALogP 3.92, HBA 8, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3)CC2)cn1
InChIKey: URQVTYSNQGHKQX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.51, ALogP 3.55, HBA 7, HBD 2, PSA 112.65, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3F)CC2)cn1
InChIKey: GPBYNXURULUSCD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 579.5, ALogP 3.69, HBA 7, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccc(F)c3)CC2)cn1
InChIKey: WIKMNRFTFYWDSY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.5, ALogP 3.69, HBA 7, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc(F)cc3)CC2)cn1
InChIKey: YTKYNGHWYRRABN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 579.5, ALogP 3.69, HBA 7, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3O)CC2)cn1
InChIKey: OGOGMCHKKXEGPD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 577.51, ALogP 3.25, HBA 8, HBD 3, PSA 132.88, QED 0.39
Compound (SMILES): NC(=O)c1cccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1
InChIKey: TZUUGDAFBFAIPJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 604.53, ALogP 2.65, HBA 8, HBD 3, PSA 155.74, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1
InChIKey: DQCSAQAYLJJUSA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 639.6, ALogP 2.95, HBA 9, HBD 2, PSA 146.79, QED 0.39
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccncc3)CC2)cn1
InChIKey: DKPWAWBSOXIVBW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.5, ALogP 2.94, HBA 8, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1
InChIKey: WSCXEOSPTMGMGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 562.5, ALogP 2.94, HBA 8, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cnccc3F)CC2)cn1
InChIKey: JBLAWJGQYWDPGI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 580.49, ALogP 3.08, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cncc(F)c3)CC2)cn1
InChIKey: CWQYZMULMRJRJO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 580.49, ALogP 3.08, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): Cc1cncc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1
InChIKey: FRCZZUPRMLPOQM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 576.52, ALogP 3.25, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: QGJFEYGRJCWKJO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.52, ALogP 3.25, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: CSSXABGDGRYGGN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 592.52, ALogP 2.95, HBA 9, HBD 2, PSA 134.77, QED 0.41
Compound (SMILES): COc1cncc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1
InChIKey: UVCLXYOQARSBRO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.52, ALogP 2.95, HBA 9, HBD 2, PSA 134.77, QED 0.41
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4sccc4c3)CC2)cn1
InChIKey: LUEZTGYSVXENAT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 617.6, ALogP 4.76, HBA 8, HBD 2, PSA 112.65, QED 0.31
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4scnc4c3)CC2)cn1
InChIKey: SUHDMHSOLKBDSH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 618.58, ALogP 4.16, HBA 9, HBD 2, PSA 125.54, QED 0.32
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4ocnc4c3)CC2)cn1
InChIKey: ZIPXFNKYIWNLHH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.52, ALogP 3.69, HBA 9, HBD 2, PSA 138.68, QED 0.33
Compound (SMILES): Cc1nc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S(=O)(=O)c4ccc(N)nc4)CC3)ccc2o1
InChIKey: PEHWOBRBVLIOCZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 616.54, ALogP 4, HBA 9, HBD 2, PSA 138.68, QED 0.32
Compound (SMILES): CN1C(=O)Cc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S(=O)(=O)c4ccc(N)nc4)CC3)ccc21
InChIKey: NKJWMVLVWIYOFZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 630.57, ALogP 3.07, HBA 8, HBD 2, PSA 132.96, QED 0.41
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4c(c3)CC(=O)N4)CC2)cn1
InChIKey: CCBGXHVMEBIPHT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 616.54, ALogP 3.04, HBA 8, HBD 3, PSA 141.75, QED 0.37
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4[nH]ncc4c3)CC2)cn1
InChIKey: RADMKUPJROAYIM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 601.53, ALogP 3.43, HBA 8, HBD 3, PSA 141.33, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cc4ccccc4[nH]3)CC2)cn1
InChIKey: LGEZCBVZSYKRHQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 600.54, ALogP 4.03, HBA 7, HBD 3, PSA 128.44, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cc4ccccc4s3)CC2)cn1
InChIKey: GEKCVUCORIZRSE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 617.6, ALogP 4.76, HBA 8, HBD 2, PSA 112.65, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-ZMELPTPBSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SIXKXOYWBKFIOX-CIEAOGCXSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.77, ALogP 4.07, HBA 6, HBD 3, PSA 126.13, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: FMJXPOZPHSABSV-LCFAYYECSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.74, ALogP 1.85, HBA 7, HBD 4, PSA 145.16, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ZMKRLIQLFDZOLS-CIEAOGCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 609.72, ALogP 3.34, HBA 6, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)Cc2ccccc21
InChIKey: FPVBNNFRXFWSAH-MLOMRDSWSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.79, ALogP 4.02, HBA 5, HBD 4, PSA 137.23, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: HBWASCWOOULSIS-WAMQXFNRSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 535.65, ALogP 1.36, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: VRLNRZSYYINRKF-YGERMZBISA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.66, ALogP 1.55, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: UWBZSWFIUAAWTE-YGERMZBISA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.71, ALogP 2.28, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: TZRCNHKHFSFNER-MDEFBCHOSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.64, ALogP 1.8, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: BYGWQGGWZMNGGA-MDEFBCHOSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.69, ALogP 2.53, HBA 7, HBD 3, PSA 185.97, QED 0.11
Compound (SMILES): CCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1
InChIKey: OHYPIFPQEYUPDQ-RLSLOFABSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of purified human 20S immunoproteasome beta1 subunit using Ac-Pro-Ala-Leu-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.75
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: FVEHYQSBYVXTOO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of MB064 labeling of DAGLalpha in mouse brain homogenates by activity based protein profiling assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.57, ALogP 4.86, HBA 5, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIKey: FOEGBOXMDBPYEV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.57, ALogP 4.86, HBA 5, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ccc2O1
InChIKey: SJMLZXITFYDBMT-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of MB064 labeling of DAGLalpha in mouse brain homogenates by activity based protein profiling assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 550.56, ALogP 5.27, HBA 6, HBD 1, PSA 106.03, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCc2ccccc2C1
InChIKey: FQMMLMNYDZWZJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.46, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCCN1CCc2ccccc2C1
InChIKey: NBTSWIPQBYCDPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.49, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCNCc2ccccc2)c1
InChIKey: ITMNFAXQPPELKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 439.68, ALogP 7.8, HBA 3, HBD 2, PSA 41.49, QED 0.22
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCNC2CC2)c1
InChIKey: VNDSXTWELGPCTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.62, ALogP 6.77, HBA 3, HBD 2, PSA 41.49, QED 0.27
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCCNC2CC2)c1
InChIKey: IRCVQHMAPOVLBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.65, ALogP 7.16, HBA 3, HBD 2, PSA 41.49, QED 0.24
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCCCN1CCc2ccccc2C1
InChIKey: WKTGIDGGEZOBFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.52, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C1Cc2ccccc2N1CC/C=C/CCN1CCc2ccccc2C1
InChIKey: ZTJGIOBVCNIDTE-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in CHO-K1 cells after 120 mins by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CC[C@H]2CCCC[C@@H]2C1
InChIKey: YNLOXAYJVKNVTG-IEBWSBKVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.48, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CC[C@H]2CCCC[C@@H]2C1
InChIKey: SROBTXJTPXDWNJ-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCCCN1CC[C@H]2CCCC[C@@H]2C1
InChIKey: BSBJKTRDMXTSGL-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.57, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): O=C1Cc2ccccc2N1CC/C=C/CCN1CC[C@H]2CCCC[C@@H]2C1
InChIKey: STLOWRIFEMHPHS-QTNQTPCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in CHO-K1 cells after 120 mins by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: UXTXRVSXYRFEIE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.35, ALogP 2.56, HBA 5, HBD 2, PSA 99.82, QED 0.59
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12
InChIKey: WZMDHRTURUZPDL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 319.32, ALogP 1.96, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: ZHMCGBRGDVCXLS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
InChIKey: RQXYLZHJULSWPX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpressed in mouse embryonic fibroblasts after 90 mins by sandwich ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.46, ALogP 4.92, HBA 6, HBD 4, PSA 140.95, QED 0.27
Compound (SMILES): CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BCTBEGQOLMHQIT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 502.66, ALogP 4.6, HBA 8, HBD 0, PSA 92.7, QED 0.51
Compound (SMILES): CCc1cnc(N2CCC(N(C)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)nc1
InChIKey: JFGWCHIYEXQLJW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 508.67, ALogP 4.22, HBA 9, HBD 0, PSA 92.18, QED 0.38
Compound (SMILES): CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ORMBWQCNMAYKTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 76850 nM (pChEMBL 4.110000133514404)
Descriptors: MW 520.65, ALogP 4.74, HBA 8, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: NHEYHWKFXOLIOV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.28, ALogP 4.67, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: ONHFEABHFHNJOU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.28, ALogP 4.38, HBA 6, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): CN1CCN(C(=O)C2(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: KWWIBMICKVLCQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.3, ALogP 4.2, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LOOXCVLUAQARJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at recombinant human NOD1 expressed in HEK293 cells assessed as inhibition of C12-iE-DAP-induced IL8 release measured after 24 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.53, ALogP 4.14, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1
InChIKey: YDOATJUIIFWTKQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.56, ALogP 4.48, HBA 4, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): COc1cc(C(C)N2CCCC2)ccc1OC(=O)N(C)C
InChIKey: ZAKCDAWJOGMECL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.38, ALogP 2.91, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): CCN(CC)C(C)c1ccc(OC(=O)N(C)C)c(OC)c1
InChIKey: BGECHUZTMXIQNF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 294.4, ALogP 3.16, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1cccc(CN2CCCCC2)c1OC(=O)N(C)C
InChIKey: CBTQZCSSWGIRFN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 292.38, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(CN2CCCCC2)cc1OC(=O)N(C)C
InChIKey: CIHXFRDDFGQHHD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 292.38, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(CN2CCOCC2)cc1OC(=O)N(C)C
InChIKey: BRKRBHOVLJNZHT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.35, ALogP 1.59, HBA 5, HBD 0, PSA 51.24, QED 0.84
Compound (SMILES): COc1ccc(CN2CCCC2)cc1OC(=O)N(C)C
InChIKey: UUUILDZMZNGUPH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCN(CC)Cc1ccc(OC)c(OC(=O)N(C)C)c1
InChIKey: ZQWIINVXYNMYMA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.37, ALogP 2.6, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1ccc(C(C)N2CCCCC2)cc1OC(=O)N(C)C
InChIKey: DUZKSYTXJHDZQI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.41, ALogP 3.3, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(C(C)N2CCOCC2)cc1OC(=O)N(C)C
InChIKey: UTQPMUZVBAUAEU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 308.38, ALogP 2.15, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): COc1ccc(C(C)N2CCCC2)cc1OC(=O)N(C)C
InChIKey: NVHWJHNKHLLQFX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.38, ALogP 2.91, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): CCN(CC)C(C)c1ccc(OC)c(OC(=O)N(C)C)c1
InChIKey: IYFPICZUBOYDGR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.4, ALogP 3.16, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1cc(CN2CCCCC2)ccc1OC(=O)N(C)C
InChIKey: MNGINUIDSUYTMZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.38, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1OC(=O)N(C)C
InChIKey: LJOJRTVRORHJQG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 294.35, ALogP 1.59, HBA 5, HBD 0, PSA 51.24, QED 0.84
Compound (SMILES): COc1cc(CN2CCCC2)ccc1OC(=O)N(C)C
InChIKey: MWJIAHNJNJSKPU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCN(CC)Cc1ccc(OC(=O)N(C)C)c(OC)c1
InChIKey: LIMGQXFMXCUCNC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 280.37, ALogP 2.6, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1cc(C(C)N2CCCCC2)ccc1OC(=O)N(C)C
InChIKey: RAKXDCWCAZHCBG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.41, ALogP 3.3, HBA 4, HBD 0, PSA 42.01, QED 0.86