lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JHLONFVVTLRHIZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.31, ALogP 1.46, HBA 6, HBD 2, PSA 89.61, QED 0.74
Compound (SMILES): NCCOc1nc(-c2ccncc2)cc2cnccc12
InChIKey: DAGKXAWMGQZKFD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.03, HBA 5, HBD 1, PSA 73.92, QED 0.78
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: YUJAAMQBNNAQRP-NSHDSACASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1
InChIKey: UNULBQHMZBESJQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.45, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)cc2cnccc12
InChIKey: AJFLRCLZEMUXCH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.09, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GIVLJYSTNKNCGZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.32, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCCNCC3)n2)ccn1
InChIKey: VLUGUCDUHZVABE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): NC1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1
InChIKey: KHGDEZDNICAMOO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.39, ALogP 2.62, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: QYTBMLLWBZLPMF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): OCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: ZZKAMKCYEYGTEB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1
InChIKey: VSSNHBWGDBKVPE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12
InChIKey: LVTMCZDGGRXWOX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12
InChIKey: WZFQFSZXBRORHS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.39, ALogP 2.42, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1
InChIKey: RNYFYIRYVORHDX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.66, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12
InChIKey: DVMQYKHCZLPSAP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.36, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12
InChIKey: LBRQDCWYCRVFAG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
InChIKey: NCMIECXUNJAKKP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: NCCCPSXRJCJMFM-SVBPBHIXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.54, ALogP 4.47, HBA 4, HBD 2, PSA 67.15, QED 0.61
Compound (SMILES): CNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIKey: UTRSLGXBKJOIRA-SVBPBHIXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.54, ALogP 4.47, HBA 4, HBD 2, PSA 67.15, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: YNCMVQQKWQNOFI-SVBPBHIXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 445.54, ALogP 4.47, HBA 4, HBD 2, PSA 67.15, QED 0.61
Compound (SMILES): C=CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: FFRGIVVMNHPPFO-VMPREFPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 471.58, ALogP 5.03, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CCCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: TYUXMRIDXHTDQS-VMPREFPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.59, ALogP 5.25, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: OSKDMVSXGCOTPM-VMPREFPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.59, ALogP 5.25, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): C=C(C)CNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: OSHOGUDTDATFEO-KYJUHHDHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 503.59, ALogP 5.56, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): CCCNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: YVAPHXZZWXOCGQ-VMPREFPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 491.58, ALogP 5.39, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: VFKWDQUKNZHRGJ-NSOVKSMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.57, ALogP 4.86, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1C(N)=O
InChIKey: OFTMUCFQUMDPJG-UIOOFZCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.51, ALogP 4.21, HBA 4, HBD 2, PSA 81.14, QED 0.63
Compound (SMILES): CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C(O)[C@@]21C
InChIKey: OGNWUAHMYGXINC-INXLQGPBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.56, ALogP 4.36, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: PSUYASCNWJWXIN-KYJUHHDHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 487.62, ALogP 5.64, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): CC1(NC(=O)c2c(F)cccc2CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)CC1
InChIKey: CDBSIQRVNUKFJK-KYJUHHDHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 503.59, ALogP 5.54, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): CC(C)(CO)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: KXFOKMDICLMBPJ-KYJUHHDHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 503.62, ALogP 4.62, HBA 5, HBD 3, PSA 87.38, QED 0.44
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(=O)NC1(CO)CC1
InChIKey: RGQWGNGUFUBHCQ-JDXGNMNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.59, ALogP 4.51, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(N)=O
InChIKey: NOPSHHNSMPEYDB-UIOOFZCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 449.5, ALogP 4.35, HBA 4, HBD 2, PSA 81.14, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O
InChIKey: USAOJXKZYFGDCJ-UIOOFZCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.5, ALogP 4.35, HBA 4, HBD 2, PSA 81.14, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cc(F)ccc1C(N)=O
InChIKey: GPUXTAWXWZICAT-UIOOFZCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 449.5, ALogP 4.35, HBA 4, HBD 2, PSA 81.14, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1c(F)cccc1C(N)=O
InChIKey: RXKOONOMKQNYFS-IZZNHLLZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 449.5, ALogP 4.35, HBA 4, HBD 2, PSA 81.14, QED 0.61
Compound (SMILES): C[C@@]12C(=Cc3c(cnn3-c3ccc(F)cc3)C1O)CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O
InChIKey: DORYFYCTDHJKDW-MGURPGMTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.5, ALogP 3.84, HBA 5, HBD 3, PSA 101.37, QED 0.53
Compound (SMILES): Cc1cc2cnn(-c3ccc(F)cc3)c2cc1CCC(=O)CCc1ccc(F)cc1C(=O)O
InChIKey: DLUYVJPDWRVKQB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 448.47, ALogP 5.44, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1[C@H](O)C[C@@]2(O)CCc1ccc(F)cc1C(N)=O
InChIKey: VKYXFJWDROICHX-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 465.5, ALogP 3.32, HBA 5, HBD 3, PSA 101.37, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4ccccc4O3)O2)cc1I
InChIKey: JACXXNKFZHKOCV-BNUWZPBDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.19, ALogP 1.52, HBA 9, HBD 2, PSA 129.08, QED 0.46
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: KUZUMGUBLCNMDV-XDBDKROASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.22, ALogP 1.83, HBA 9, HBD 2, PSA 129.08, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)O2
InChIKey: PHICKMLQKNWAEO-QYXZXOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 652.39, ALogP 4.26, HBA 9, HBD 2, PSA 129.08, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: SBYMVBDCBVXPCA-MRPAQEQASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 540.53, ALogP 3.96, HBA 9, HBD 2, PSA 129.08, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](F)[C@@H](COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: HJWOBFOEHNCYBU-MRPAQEQASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 202.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 542.52, ALogP 4.94, HBA 8, HBD 1, PSA 108.85, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1F)O2
InChIKey: TWUKUGLVYRKWCG-FYPOAMBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 549.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 654.38, ALogP 5.23, HBA 8, HBD 1, PSA 108.85, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2
InChIKey: SPYSWTOTYSJXHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.44, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC1CCN2CCc3c([nH]c4ccccc34)C2C1
InChIKey: RAGBGCLEOLTWAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.35, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC1CC2(CCCCCC2)NCc2ccccc21
InChIKey: SCTQGWGHNXRRAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.39, ALogP 4.38, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1
InChIKey: WRZFUOOSXMQGBT-LVZFUZTISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.4, ALogP 4.27, HBA 3, HBD 1, PSA 35.83, QED 0.66
Compound (SMILES): CC1C(c2ccccc2)NC(c2ccccc2)C(C)C1(C)O
InChIKey: PPULLACTYCCYOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.43, ALogP 4.1, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): N#CCOCC(O)C[n+]1ccccc1
InChIKey: MPSLUYZOSZOJCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 193.23, ALogP -0.12, HBA 3, HBD 1, PSA 57.13, QED 0.52
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc(-c4ccccc4)cs3)CC2)CN1)N1CCSC1
InChIKey: LRBGIBKMTXKBEG-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 429.62, ALogP 2.2, HBA 7, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nccn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: AMILULTTYUWGOV-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 412.56, ALogP 1.26, HBA 7, HBD 1, PSA 56.64, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: SLEYJVVDOYZMHK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 414.54, ALogP 0.05, HBA 9, HBD 1, PSA 82.42, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: VRTJIZXTIAZUOX-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.55, ALogP 1.11, HBA 8, HBD 1, PSA 79.18, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nnnn3C3CCCCC3)CC2)CN1)N1CCSC1
InChIKey: BDHDPZBZVBHTFL-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 420.59, ALogP 0.56, HBA 9, HBD 1, PSA 82.42, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: PFBJWLLYVUAYDY-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 412.56, ALogP 1.26, HBA 7, HBD 1, PSA 56.64, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: MKTWYHLBVMOVKA-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 480.56, ALogP 2.28, HBA 7, HBD 1, PSA 56.64, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: CYNIHEXFNGMKLP-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 479.57, ALogP 3.33, HBA 6, HBD 1, PSA 53.4, QED 0.73
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(F)cc2)n1
InChIKey: PKKLUHOOKXHOLO-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1
InChIKey: IUBVFVIHMGDKMU-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2F)n1
InChIKey: BNLCXVRYPIGTBM-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: MLPXYKUETNTPKP-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.04, ALogP 2.22, HBA 7, HBD 1, PSA 56.64, QED 0.75
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(C#N)cc2)n1
InChIKey: AVIMZQODWSMXOY-SFTDATJTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.6, ALogP 1.44, HBA 8, HBD 1, PSA 80.43, QED 0.75
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCCCCC1
InChIKey: IARYZBOIUVHJGF-XKZIYDEJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.47, ALogP 4.87, HBA 4, HBD 2, PSA 65.56, QED 0.63
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCCNCC1
InChIKey: SYXGRVJAKXGVFV-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 389.45, ALogP 3.29, HBA 5, HBD 3, PSA 77.59, QED 0.6
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIKey: MDAJELCLWMJVCO-JAIQZWGSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.43, ALogP 2.89, HBA 5, HBD 3, PSA 77.59, QED 0.61
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)CC1
InChIKey: XKYCCMQBKCBXCH-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.46, ALogP 3.24, HBA 5, HBD 2, PSA 68.8, QED 0.67
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c(CN3CCNCC3)cccc21
InChIKey: UFIQXYHMDXKPOP-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 3.19, HBA 4, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O
InChIKey: ZSHOEUJOJHPBFX-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.46, ALogP 3.2, HBA 5, HBD 2, PSA 66.59, QED 0.67
Compound (SMILES): CCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O
InChIKey: PFSYTADIWFWMQW-XKZIYDEJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.48, ALogP 3.59, HBA 5, HBD 2, PSA 66.59, QED 0.64
Compound (SMILES): CCCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O
InChIKey: DPJCDHRBPXCOKI-UCQKPKSFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.51, ALogP 3.98, HBA 5, HBD 2, PSA 66.59, QED 0.59
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(OCc1ccccc1)c2CN1CCNCC1
InChIKey: WPCAFUUVDWYWAL-YUMHPJSZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.55, ALogP 4.77, HBA 5, HBD 2, PSA 66.59, QED 0.4
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O
InChIKey: GZGLZFSLPIMAQV-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3cnccc13)C2=O
InChIKey: GZVLKFFYCJUAPT-JMIUGGIZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccncc13)C2=O
InChIKey: LBKHGMSDKVXRDB-JMIUGGIZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3cccnc13)C2=O
InChIKey: SNFXRDPAATZIPK-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccn2)n1
InChIKey: MKJRNYHUGVCOAT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccncc2)n1
InChIKey: IJDHFVAKOANXKP-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccnc2)n1
InChIKey: UXAIVDRJTIGEDL-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(C#N)cn2)n1
InChIKey: BHIUICRGVPSMPQ-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.59, ALogP 0.83, HBA 9, HBD 1, PSA 93.32, QED 0.73
Compound (SMILES): Cc1cc(N2CCN([C@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-UXHICEINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@H]3CN[C@@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-WOJBJXKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(Cl)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RIZIKUPKARHIHW-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 58.39 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(Cl)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: MTTMESFCDRUDDX-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 24.93 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(Cl)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: REALJRMCVZWNGR-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 29.29 nM (pChEMBL 7.53000020980835)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5c(Cl)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: LRXLQBUTYGJFFA-BGPJRJNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 34.78 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: YQXGFXQVFDBNAW-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: WNXYQJTYRFWWBW-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: VAIXRGBIBJDQOR-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 10.09 nM (pChEMBL 8)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5c(F)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RVKSOBLJSXCXOU-BGPJRJNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 12.09 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: UVOMDMPNKDDAPV-RFCMRFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 31.15 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: HZWMXNCZDNFHCX-RFCMRFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 32.44 nM (pChEMBL 7.489999771118164)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: OMHADMUYXNIWKC-RFCMRFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): Cc1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: IPOYUYPGABKIKO-NAQXRUJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 71.51 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.5, ALogP 3.28, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(O)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: HKHLLRBNDGYEOA-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 17.18 nM (pChEMBL 7.760000228881836)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(O)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: HZSFPQYWNLRPTE-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(O)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: DGHNSHLVCSYREX-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 20.32 nM (pChEMBL 7.690000057220459)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): CN1CC[C@]23Cc4nc5c(O)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: LDIKVNSDGDZXPY-BGPJRJNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 45.05 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.47, ALogP 2.67, HBA 5, HBD 3, PSA 76.82, QED 0.55
Compound (SMILES): COc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: RBWOAAFKCGKUGE-RFCMRFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 20.12 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): COc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3.Cl
InChIKey: HVWVHIIPEUQRRH-RFCMRFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 29.39 nM (pChEMBL 7.53000020980835)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): COc1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: BNYFJZUEAYEQLE-RFCMRFBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 21.89 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): COc1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIKey: RCRZIFPUNHBIAK-NAQXRUJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 39.84 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.49, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(C(F)(F)F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: DOJVFSFEATZSFP-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 61.01 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(C(F)(F)F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: WFSPNMHYOYCKEW-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 52.27 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(C(F)(F)F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: AFSAFTCCDILSKS-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5c(C(F)(F)F)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: FFDJFIQFJDZTFK-BGPJRJNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.47, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.56
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc([N+](=O)[O-])c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RWONLUFYZLSTSQ-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 12.19 nM (pChEMBL 7.909999847412109)
Descriptors: MW 417.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.73, QED 0.47
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc([N+](=O)[O-])cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: ZCVWPWXNAXSJQF-AKEJJZJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 24.48 nM (pChEMBL 7.610000133514404)
Descriptors: MW 417.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.73, QED 0.47