lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c3ccccc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: OPNNZLNDTQCGOJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.5, ALogP 4.88, HBA 6, HBD 0, PSA 48.01, QED 0.41
Compound (SMILES): Cc1cc2c3cccc(Cl)c3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: ZTWVDNSRUWWWDH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.94, ALogP 5.54, HBA 6, HBD 0, PSA 48.01, QED 0.36
Compound (SMILES): Cc1cc2c3ccc(Cl)cc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: DKPYPIGFNKHMIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.94, ALogP 5.54, HBA 6, HBD 0, PSA 48.01, QED 0.36
Compound (SMILES): Cc1cc2c3cc(Cl)ccc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: PJVOPXRHYVUORG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.94, ALogP 5.54, HBA 6, HBD 0, PSA 48.01, QED 0.36
Compound (SMILES): COc1cccc2c1nc(CSc1nc(-c3ccccc3)cn1C)n1nc(C)cc21
InChIKey: PQMNFEUZEJIITC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.52, ALogP 4.89, HBA 7, HBD 0, PSA 57.24, QED 0.38
Compound (SMILES): COc1ccc2c(c1)nc(CSc1nc(-c3ccccc3)cn1C)n1nc(C)cc21
InChIKey: INOKWGGMXVYSMK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.52, ALogP 4.89, HBA 7, HBD 0, PSA 57.24, QED 0.38
Compound (SMILES): Cc1cc2c3cccc(C)c3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: JAFSDGHBCYBJIE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.52, ALogP 5.19, HBA 6, HBD 0, PSA 48.01, QED 0.39
Compound (SMILES): Cc1ccc2nc(CSc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: OIMQPJMOLJDPEE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.52, ALogP 5.19, HBA 6, HBD 0, PSA 48.01, QED 0.39
Compound (SMILES): Cc1cc2c3ccccc3nc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: JTZGSTGVCPECEB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.46, ALogP 4.38, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cc1cc2c3cccc(Cl)c3nc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: SBUCGJGOECNFRK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.9, ALogP 5.03, HBA 5, HBD 0, PSA 48.01, QED 0.42
Compound (SMILES): Cc1cc2c3ccc(Cl)cc3nc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: FNXYGJVNWGEWNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.9, ALogP 5.03, HBA 5, HBD 0, PSA 48.01, QED 0.42
Compound (SMILES): Cc1cc2c3cc(Cl)ccc3nc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: UALLOWFGWAQLRW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.9, ALogP 5.03, HBA 5, HBD 0, PSA 48.01, QED 0.42
Compound (SMILES): COc1cccc2c1nc(CCc1nc(-c3ccccc3)cn1C)n1nc(C)cc21
InChIKey: RPAGXILTZTWVMX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.48, ALogP 4.39, HBA 6, HBD 0, PSA 57.24, QED 0.44
Compound (SMILES): COc1ccc2c(c1)nc(CCc1nc(-c3ccccc3)cn1C)n1nc(C)cc21
InChIKey: WENLVSWXXLMQOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.48, ALogP 4.39, HBA 6, HBD 0, PSA 57.24, QED 0.44
Compound (SMILES): COc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: XCMHDRJYRTUVNO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 397.48, ALogP 4.39, HBA 6, HBD 0, PSA 57.24, QED 0.44
Compound (SMILES): Cc1cc2c3cccc(C)c3nc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: ZEXAAHUKGAXRFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIKey: KMOHJUXDKSMQOG-NCLAQALISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from XIAP linker BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 724.67, ALogP 4.72, HBA 14, HBD 6, PSA 222.65, QED 0.09
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIKey: DLFDULGVWFEIQL-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 523.53, ALogP 4.57, HBA 5, HBD 2, PSA 105.75, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: KWXRLWBFVXLLKP-HVCNVCAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 461.52, ALogP 4.93, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: YLQIKHMQVAPNBW-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.55, ALogP 5.32, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VXJGTBXOTCXIKG-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 470.54, ALogP 5.86, HBA 3, HBD 1, PSA 64.33, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBJFVLFWUDEZIA-URORMMCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 484.56, ALogP 6.25, HBA 3, HBD 1, PSA 64.33, QED 0.51
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: HUDRNHDOXYDWCB-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.55, ALogP 4.82, HBA 3, HBD 2, PSA 83.63, QED 0.59
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GGXWRFSOCBTDDI-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.58, ALogP 5.21, HBA 3, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CNS(C)(=O)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: KVTMYUXPWDQIDC-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 538.63, ALogP 4.49, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VFGFRIGGCSGPDL-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.55, ALogP 5.04, HBA 4, HBD 2, PSA 92.86, QED 0.55
Compound (SMILES): CC(=O)NC[C@]1(c2ccccc2)CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: BETHBGQFJVIKOK-URORMMCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 502.58, ALogP 5.08, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: ARBJQRGIOIYLRN-PUUVEUEGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: ZEHMTRACVGXAFW-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: YMVRFHWORXWHNT-MZBJOSPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 503.57, ALogP 4.6, HBA 4, HBD 2, PSA 96.52, QED 0.55
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: XKUMUYGOIJXCQV-XZZVZQAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: YBEVGNPGCWXRME-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: FBUPZUHESVQHAC-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.54, ALogP 4.43, HBA 5, HBD 2, PSA 105.75, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIKey: RJQCXBMQQJZVIC-TZYHBYERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 511.57, ALogP 4.49, HBA 6, HBD 2, PSA 105.75, QED 0.57
Compound (SMILES): Cl.O=C(NC1C2CC3CC(C2)CC1C3)C1NCCS1
InChIKey: GFBXAMBCIYYERX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 266.41, ALogP 1.59, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCSC1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: WNYCNDJJJGUDIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.53, ALogP 3.24, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1C(=O)c1ccccc1
InChIKey: HCZFRIFBXMIZIX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.52, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1C(=O)Nc1ccccc1
InChIKey: KPTBYQJZTAEZGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 385.53, ALogP 3.53, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1S(=O)(=O)c1ccccc1
InChIKey: BKEQTSUDHXZMAQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.57, ALogP 2.69, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: KSPSGHSDAXXKGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.6, ALogP 3, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: PLOHHELARDKNLH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.6, ALogP 2.7, HBA 5, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: QSESSUYGQBPPTK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 462.68, ALogP 3.99, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: MWBKBICPSHSSKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.56, ALogP 2.83, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1S(=O)(=O)c1ccccc1F
InChIKey: VRTOCFZKAMNZHB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.56, ALogP 2.83, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZQTLVPOHXPLGHV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.02, ALogP 3.34, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SNNRAXMTVYDROC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.46, ALogP 4, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C(NC1C2CC3CC1CC(O)(C3)C2)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DJOWGPKXRUOLPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.46, ALogP 3.11, HBA 5, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): COC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C3)C2
InChIKey: VYJHLADPYMWYQC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.5, ALogP 3.54, HBA 6, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C3)C2
InChIKey: CWGUIYWNXUHDEO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.49, ALogP 2.85, HBA 5, HBD 2, PSA 109.57, QED 0.62
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1)C(C3)C2
InChIKey: AIHUEZKHRMINIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.6, ALogP 1.55, HBA 5, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIKey: ZQLZVPJNENBVOL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.63, ALogP 1.86, HBA 5, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIKey: GBYKIQMJPPNGRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.62, ALogP 1.56, HBA 6, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1cccc(F)c1)C(C3)C2
InChIKey: WTIOFKPQJJIQHC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccc(F)cc1)C(C3)C2
InChIKey: OGOJJFPCRXUUKA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4oc4ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KAMGJNQWHLPIEN-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.42, ALogP 2.61, HBA 8, HBD 3, PSA 113.77, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: SMJAMOAYGIVKRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3c(ccc4ccccc43)n2)cc1
InChIKey: ZOMDXNFIJCQEMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.43, ALogP 5.04, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(=O)Nc2cn3cc(-c4ccsc4)ccc3n2)cc1
InChIKey: UYPYPLRWAZMPFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.48, ALogP 4.68, HBA 5, HBD 2, PSA 83.7, QED 0.51
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc3[nH]cnc23)c1
InChIKey: KJHDASWFKRBDMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 286.3, ALogP 1.7, HBA 7, HBD 3, PSA 110.97, QED 0.67
Compound (SMILES): O=C1Nc2ccc(OCc3ccccc3)cc2C1=O
InChIKey: XLEOHANMYAZMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2cc(OCc3ccccc3)ccc2C1=O
InChIKey: SJUHDYWILSOYEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2ccc(CCc3ccccc3)cc2C1=O
InChIKey: FCTQZOHOVPUDAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2cc(CCc3ccccc3)ccc2C1=O
InChIKey: OPKIDFCIZKLJMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: QRQYMVJZIYRTEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2cc(Oc3ccccc3)ccc2C1=O
InChIKey: KJRFDFQYKHLWCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C1=O
InChIKey: SCYQIRIBDBKXGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2C1=O
InChIKey: WBDQMTSHOJHWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O
InChIKey: YDFHXRXYAUFCCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.34, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIKey: LLOLEBNEICIPHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 273.68, ALogP 3.27, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Nc1cccc(OCc2ccccc2)c1
InChIKey: IGPFOKFDBICQMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 199.25, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cl.Nc1ccc(CCc2ccccc2)cc1
InChIKey: QJWSMOWGHWIWRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 197.28, ALogP 3.05, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.Nc1cccc(CCc2ccccc2)c1
InChIKey: KTJXNBKEQFOCHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 197.28, ALogP 3.05, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Nc1cccc(Oc2ccccc2)c1
InChIKey: UCSYVYFGMFODMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 185.23, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Nc1cccc(-c2ccccc2)c1
InChIKey: MUNOBADFTHUUFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cl.Nc1ccc(CCCCc2ccccc2)cc1
InChIKey: ZDMAXCAKCZTTTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 225.34, ALogP 3.83, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Nc1cccc(/C=C/c2ccccc2)c1
InChIKey: STNDIHAVRCIBCC-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O
InChIKey: VOZMUEZVJVTRCA-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 525.52, ALogP 3.22, HBA 9, HBD 2, PSA 152.62, QED 0.15
Compound (SMILES): COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O
InChIKey: ZHGRBNLMLOCOOQ-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 508.36, ALogP 1.06, HBA 13, HBD 2, PSA 245.62, QED 0.14
Compound (SMILES): COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccccc2nc1O
InChIKey: OPBBPMAXYCHXOE-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.39, ALogP 1.57, HBA 9, HBD 2, PSA 152.62, QED 0.24
Compound (SMILES): CCc1cccc(C(C)C)c1NC(=O)C(=O)C(C(=O)C(=O)OC)c1nc2ccccc2nc1O
InChIKey: QGURYSGOPFGJIB-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.49, ALogP 3.05, HBA 8, HBD 2, PSA 135.55, QED 0.3
Compound (SMILES): COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O
InChIKey: KKCBEEFDXQMKAF-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 511.49, ALogP 2.91, HBA 9, HBD 2, PSA 152.62, QED 0.16
Compound (SMILES): COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O
InChIKey: YRFHFYADBWEMCM-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 540.49, ALogP 1.7, HBA 10, HBD 3, PSA 195.71, QED 0.12
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](Cn2cncn2)[C@H]1O
InChIKey: TVZXNRBSXOWPLP-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.95, ALogP 2.46, HBA 10, HBD 3, PSA 126.66, QED 0.38
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](Cn2cnnn2)[C@H]1O
InChIKey: WCXYLSGCLLNVTG-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.94, ALogP 1.86, HBA 11, HBD 3, PSA 139.55, QED 0.37
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](Cn2ncnn2)[C@H]1O
InChIKey: YNIGJIRJNKGCOQ-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 489.94, ALogP 1.86, HBA 11, HBD 3, PSA 139.55, QED 0.37
Compound (SMILES): CC(C)CCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: SKHUMRSIWUJZLG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.49, ALogP 4.01, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: WSZXJGMRKVWQMQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.47, ALogP 3.62, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCC2CCCCC2)cc1
InChIKey: RRJOKUJDATUVCA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.53, ALogP 4.54, HBA 3, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): CCCCCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: JTQATWGVTYJOFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.49, ALogP 4.15, HBA 3, HBD 2, PSA 58.36, QED 0.7
Compound (SMILES): CC(C)(C)CCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: RDLWAHGUMRAINK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.52, ALogP 4.4, HBA 3, HBD 2, PSA 58.36, QED 0.75
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1
InChIKey: MHMZXSWPNPTRJO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCc2cccs2)cc1
InChIKey: UEJHOGALMBEICD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.54, ALogP 4.26, HBA 4, HBD 2, PSA 58.36, QED 0.59
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCc2cccc(F)c2)cc1
InChIKey: BZYRMCWIFYJDQA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 389.47, ALogP 4.3, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCc2cccc(F)c2)cc1
InChIKey: ZMVONCRUSPSYFZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.5, ALogP 4.34, HBA 3, HBD 2, PSA 58.36, QED 0.58
Compound (SMILES): CC1(C)CCC(NCc2ccc(N3CCCc4cc(C(N)=O)ccc43)cc2)CC1
InChIKey: QCELLVWEWPFFJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)cc1
InChIKey: WAMNYXSYMFPZCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.52, ALogP 4.13, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccc(F)cc3C2)cc1
InChIKey: GETAIAPAYGYKHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.51, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2CCOCC2)cc1
InChIKey: ZAMOPJQSIOHWTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.53, ALogP 3.78, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2CCN(C3CCOCC3)CC2)cc1
InChIKey: KNCBWLPRVGFIGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.61, ALogP 3.6, HBA 5, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cccc(CNCCC2=CCCCC2)c1
InChIKey: TWMQOWPVAYQCMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cccc(C(=O)NCCC2=CCCCC2)c1
InChIKey: LPMUAJZQFSNIBG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.53, ALogP 4.49, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1cc(N2CCCc3cc(C(N)=O)ccc32)ccc1CNC1Cc2ccccc2C1
InChIKey: ZEZRSLZPDWJTOF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.55, ALogP 4.44, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(F)c1
InChIKey: WXVWWJSTSHLJIZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.51, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1
InChIKey: HOFDLRTVYHOXTG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.5, ALogP 4.41, HBA 3, HBD 2, PSA 58.36, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(C(F)(F)F)c1
InChIKey: UBOJGCQPKPOMDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.52, ALogP 5.15, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(Cl)c1
InChIKey: FVKGMUUQKBJQCS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.97, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): Cc1cc(CNC2Cc3ccccc3C2)ccc1N1CCCc2cc(C(N)=O)ccc21
InChIKey: RTMKJNVIHXHNIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.55, ALogP 4.44, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): Cc1cc(CNCCC2=CCCCC2)ccc1N1CCCc2cc(C(N)=O)ccc21
InChIKey: YDNWOYMILPCFGF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.57, ALogP 5.16, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): Cc1cc(N2CCCc3cc(C(N)=O)ccc32)ccc1CNCCC1=CCCCC1
InChIKey: MQJIODLKUZQOLV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.57, ALogP 5.16, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): C1=C(CCNCc2ccc(N3CCCc4ccccc43)cc2)CCCC1
InChIKey: AARVZQPNWZBFDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.52, ALogP 5.75, HBA 2, HBD 1, PSA 15.27, QED 0.53