lovingscience/chembl-v37-raw-activities huggingface dataset:
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), 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 = 565 nM (pChEMBL 6.25)
Descriptors: MW 577.51, ALogP 3.25, HBA 8, HBD 3, PSA 132.88, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1
InChIKey: ATKAJHQISJLDPF-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 654.62, ALogP 2.92, HBA 9, HBD 3, PSA 158.82, QED 0.33
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), 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 = 766 nM (pChEMBL 6.119999885559082)
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), 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 = 2950 nM (pChEMBL 5.53000020980835)
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), 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 = 933 nM (pChEMBL 6.03000020980835)
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: 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 = 205 nM (pChEMBL 6.690000057220459)
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), 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 = 1290 nM (pChEMBL 5.889999866485596)
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), 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 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), 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 = 794 nM (pChEMBL 6.099999904632568)
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), 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 = 4680 nM (pChEMBL 5.329999923706055)
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), 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 = 1400 nM (pChEMBL 5.849999904632568)
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), 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 = 1400 nM (pChEMBL 5.849999904632568)
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), 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 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), 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 = 1150 nM (pChEMBL 5.940000057220459)
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), 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 = 416 nM (pChEMBL 6.380000114440918)
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), 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 = 351 nM (pChEMBL 6.460000038146973)
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), 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 = 234 nM (pChEMBL 6.630000114440918)
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), 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 = 309 nM (pChEMBL 6.510000228881836)
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), 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 = 2630 nM (pChEMBL 5.579999923706055)
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-c3cccc4[nH]ncc34)CC2)cn1
InChIKey: AOGZFWXHJBGCMF-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 = 1950 nM (pChEMBL 5.710000038146973)
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), 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 = 1120 nM (pChEMBL 5.949999809265137)
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), 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 = 2750 nM (pChEMBL 5.559999942779541)
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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-KDGVZHGYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 615.77, ALogP 4.07, HBA 6, HBD 3, PSA 126.13, QED 0.29
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 615.77, ALogP 4.07, HBA 6, HBD 3, PSA 126.13, QED 0.29
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-KDGVZHGYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.72, ALogP 3.34, HBA 6, HBD 3, PSA 126.13, QED 0.26
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 595.74, ALogP 1.85, HBA 7, HBD 4, PSA 145.16, QED 0.26
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: XUUBTRPMTAPXRK-LCFAYYECSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 589.69, ALogP 1.12, HBA 7, HBD 4, PSA 145.16, QED 0.22
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: WQAVPPWWLLVGFK-ZMELPTPBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 580.68, ALogP 0.64, 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: ZMKRLIQLFDZOLS-CIEAOGCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.72, ALogP 3.34, HBA 6, HBD 3, PSA 126.13, 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](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: HDSNACPCJDLFHA-QZIQRAMYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 685.82, ALogP 5.01, HBA 6, HBD 3, PSA 126.13, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@]1(C)CO1
InChIKey: ZYJPXEQQIXMELT-CWUYZBNHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 665.79, ALogP 2.78, HBA 7, HBD 4, PSA 145.16, QED 0.15
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SGPPVEYFQAVEPL-AKNXWHBWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 656.78, ALogP 2.31, HBA 8, HBD 3, PSA 138.6, QED 0.21
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: HDSNACPCJDLFHA-GPPFWVPMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 685.82, ALogP 5.01, HBA 6, HBD 3, PSA 126.13, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)cc1
InChIKey: WWEIZQXCFWSDCA-LJFIHKBPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 600.74, ALogP 0.85, HBA 8, HBD 3, PSA 143.14, QED 0.29
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC2CCCCC2)cc1
InChIKey: DTQGGHJJWFSPKA-LJFIHKBPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 606.79, ALogP 1.57, HBA 8, HBD 3, PSA 143.14, QED 0.29
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 638.79, ALogP 4.02, HBA 5, HBD 4, PSA 137.23, QED 0.19
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: DPGYONSSUIOORQ-MLOMRDSWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 644.84, ALogP 4.74, HBA 5, HBD 4, PSA 137.23, QED 0.23
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 RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: DMIHCHIITARUSM-KNOPUDJJSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 551.65, ALogP 0.33, HBA 8, HBD 4, PSA 206.2, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CSCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: CZGPYWAPYAPRON-BRHFBXIFSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 553.69, ALogP 1.27, HBA 8, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: FCIFHBUQQJFOGL-BRHFBXIFSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.62, ALogP 0.97, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: JRNJQFXVXGPHIB-UVEFFOFDSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.67, ALogP 1.75, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: SFVASCQPUQJGPO-JTUIMZOJSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 553.64, ALogP 1.3, HBA 7, HBD 3, PSA 185.97, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: SFVASCQPUQJGPO-KNOPUDJJSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.64, ALogP 1.3, 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](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: ZQHIIXSUNOIOEL-BRHFBXIFSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 571.63, ALogP 1.6, 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-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 = 66 nM (pChEMBL 7.179999828338623)
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-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 = 87 nM (pChEMBL 7.059999942779541)
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-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 = 42 nM (pChEMBL 7.380000114440918)
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-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 = 95 nM (pChEMBL 7.019999980926514)
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 Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.75
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2[nH]1
InChIKey: FANZOSRNSKEJDL-XSGLBDKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3Oc3ccccc3)ccc2O1
InChIKey: WYVZGAPIWQJOPG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
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)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: FVEHYQSBYVXTOO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 assessed as reduction in hydrolysis of inhibition of [14C]-sn-1-oleoyl-2-arachidonoyl-glycerol
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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)Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)ccc2O1
InChIKey: JQZSTSBDEDPSDH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 550.56, ALogP 5.27, HBA 6, HBD 1, PSA 106.03, QED 0.41
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), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.56, ALogP 5.27, HBA 6, HBD 1, PSA 106.03, QED 0.41
Compound (SMILES): O=C(O)CN(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKWAGXVZXQSEHH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.9, ALogP 4.41, HBA 4, HBD 1, PSA 83.91, QED 0.57
Compound (SMILES): O=C(O)CN(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: KIUHSZUJJPGEKV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.34, ALogP 5.06, HBA 4, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FERIJTRJGCWIRJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.9, ALogP 4.41, HBA 4, HBD 1, PSA 83.91, QED 0.57
Compound (SMILES): O=C(O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: HLVDOEVFOSDLPK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.34, ALogP 5.06, HBA 4, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: GBHJMGKNHMNBFT-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.84, ALogP 4.86, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): O=C(O)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1c(Cl)cccc1Cl
InChIKey: YPZIRQJITRVDCT-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.29, ALogP 5.51, HBA 3, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): O=C(O)CN(Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FXBMUWYJDAEZBE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.88, ALogP 4.82, HBA 5, HBD 1, PSA 96.8, QED 0.48
Compound (SMILES): O=C(O)CN(Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: WVVHFASYLHDCPT-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.83, ALogP 5.27, HBA 4, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): COC(=O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIKey: XKCBPALVVMXWSU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.95, HBA 6, HBD 0, PSA 82.14, QED 0.41
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CCO)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: QIHXGNJPESRQPM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 4.77, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CCOC(=O)N3CCCCC3)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: OTKJSPAEOWOKQG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.73, ALogP 6.4, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)NCCOCCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIKey: ZZWCULSLNIIIDP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.71, ALogP 3.86, HBA 7, HBD 2, PSA 120.19, QED 0.3
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(N)=O)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: JEVNJGBYIZPLBX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 4.26, HBA 5, HBD 1, PSA 98.93, QED 0.52
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC#N)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: ZBWAGGNEEAIPAK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 5.3, HBA 5, HBD 0, PSA 79.63, QED 0.45
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIKey: OSOXDXAJNORVNG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 466.6, ALogP 4.73, HBA 5, HBD 1, PSA 81.86, QED 0.52
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(Cc3cccc(Oc4ccccc4)c3)Cc3nnn[nH]3)ccc2O1
InChIKey: RPYRGVAUKANVIA-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 4.49, HBA 7, HBD 1, PSA 110.3, QED 0.38
Compound (SMILES): Cc1cccc(NC(C)c2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: YOJDDYOKRDSTDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 378.48, ALogP 3.32, HBA 6, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): Cc1cc(C(C)Nc2ccc(F)cc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: KJQNZPUIHHINMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.44, ALogP 3.15, HBA 6, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): Cc1cc(C(C)Nc2cccc(Cl)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: QTZIMOLBWBGHEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.89, ALogP 3.67, HBA 6, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): Cc1cc(C(C)Nc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: XDLIVPXYLKDDJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.43, ALogP 3.29, HBA 6, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CC(Nc1ccc(Cl)cc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: YXYLJVDEKYPHBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.02, ALogP 2.65, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): CC(Nc1cccc(Cl)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: WBDCRGAMBLRPBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.02, ALogP 2.65, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): CC(Nc1ccccc1Cl)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: LIPDJRGIHNHHIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.02, ALogP 2.65, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: ZUVZHOWLJUOVKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.56, ALogP 2.13, HBA 8, HBD 2, PSA 91.21, QED 0.51
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: TTZWOTKYWNLLRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.56, ALogP 2.13, HBA 8, HBD 2, PSA 91.21, QED 0.51
Compound (SMILES): CC(Nc1ccccc1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: BWHGFDUSYVJYEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.56, ALogP 2.13, HBA 8, HBD 2, PSA 91.21, QED 0.51
Compound (SMILES): CC(Nc1cccc(C(F)(F)F)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: RCWXHOGPTHKHTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.57, ALogP 3.01, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): Cc1ccc(NC(C)c2cc(C(=O)NCCN(C)C)cn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: ZHDOSMLAODTYKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.6, ALogP 2.3, HBA 8, HBD 2, PSA 91.21, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCc2ccccc2C1
InChIKey: FQMMLMNYDZWZJN-UHFFFAOYSA-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 = 523 nM (pChEMBL 6.28000020980835)
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 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 = 576 nM (pChEMBL 6.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
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 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 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7 expressed in HEK-293 cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
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 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 = 470 nM (pChEMBL 6.329999923706055)
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 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 = 491 nM (pChEMBL 6.309999942779541)
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 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 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7 expressed in HEK-293 cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 317.35, ALogP 2.56, HBA 5, HBD 2, PSA 99.82, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: VRZAMPGIDJKTLU-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.38, ALogP 2.87, HBA 5, HBD 2, PSA 99.82, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: PNHCKTJAMDSYNE-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.8, ALogP 3.22, HBA 5, HBD 2, PSA 99.82, QED 0.58
Compound (SMILES): COc1ccc(C)c(-n2c(N)c(C(N)=O)c3nc4ccccc4nc32)c1
InChIKey: YKUQAHASVYSMDV-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.38, ALogP 2.57, HBA 6, HBD 2, PSA 109.05, QED 0.59