lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN(C)C)c3)CC2)cs1
InChIKey: SHQDMXDGBWKKKZ-PSWAGMNNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 603.72, ALogP 5.68, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)cs1
InChIKey: AUNBWLAPOMPOPZ-MKPDMIMOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 659.78, ALogP 5.84, HBA 9, HBD 3, PSA 125.91, QED 0.2
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: HHMHLYOYUICOAC-WMPKNSHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 645.76, ALogP 5.45, HBA 9, HBD 3, PSA 125.91, QED 0.22
Compound (SMILES): O=C(N[C@H]1CC[C@@H](NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCOCC3)c2)CC1)c1csc(CO)n1
InChIKey: IDVQQNLNHIMGCO-PLQXJYEYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 661.76, ALogP 4.64, HBA 10, HBD 4, PSA 146.14, QED 0.19
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN(C)C)c3)CC2)n1
InChIKey: DNONIZUKZJQPPF-WMPKNSHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 597.69, ALogP 5.62, HBA 7, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)n1
InChIKey: CBTXIBGWNHIYEA-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 653.75, ALogP 5.78, HBA 8, HBD 3, PSA 125.91, QED 0.21
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCOCC5)c4)CC3)cn12
InChIKey: OTNQYGNDXUAMEA-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 678.76, ALogP 5.64, HBA 9, HBD 3, PSA 130.32, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN(C)C)c4)CC3)cn12
InChIKey: KGEIAZQIRCWTQH-MKPDMIMOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 636.73, ALogP 5.87, HBA 8, HBD 3, PSA 121.09, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCCOCC5)c4)CC3)cn12
InChIKey: ZZQVIKMAVDANAH-RNPORBBMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 692.79, ALogP 6.04, HBA 9, HBD 3, PSA 130.32, QED 0.17
Compound (SMILES): CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)N[C@H]2CC[C@@H](NC(=O)c3cn4cc(F)ccc4n3)CC2)c1
InChIKey: SJGSDOWJAQWCHC-WMPKNSHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 640.69, ALogP 5.71, HBA 8, HBD 3, PSA 121.09, QED 0.19
Compound (SMILES): O=C(N[C@H]1CC[C@@H](NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1)c1cn2cc(F)ccc2n1
InChIKey: ZNOLBJWRZRPJPY-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 696.75, ALogP 5.87, HBA 9, HBD 3, PSA 130.32, QED 0.17
Compound (SMILES): Cc1cccc(O)c1C(=O)N[C@H]1CC[C@@H](NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCOCC3)c2)CC1
InChIKey: LFNCYAMTTNERTN-HNRBIFIRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 654.74, ALogP 5.7, HBA 8, HBD 4, PSA 133.25, QED 0.18
Compound (SMILES): Cc1cccc(O)c1C(=O)N[C@H]1CC[C@@H](NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1
InChIKey: QRWJVFRGMXXWEH-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 668.77, ALogP 6.09, HBA 8, HBD 4, PSA 133.25, QED 0.17
Compound (SMILES): O=C(N[C@H]1CC[C@@H](NC(=O)c2nc3ccccc3[nH]c2=O)CC1)c1cc(F)cnc1Oc1cccc(-c2ccc(O)cc2CN2CCOCC2)c1
InChIKey: LPUHBMMPHHFHAH-MKPDMIMOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 692.75, ALogP 4.93, HBA 9, HBD 4, PSA 158.77, QED 0.17
Compound (SMILES): O=C(N[C@H]1CC[C@@H](NC(=O)c2ncccc2O)CC1)c1cc(F)cnc1Oc1cccc(-c2ccc(O)cc2CN2CCOCC2)c1
InChIKey: UEDFRNFASVBNTC-WMPKNSHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 641.7, ALogP 4.79, HBA 9, HBD 4, PSA 146.14, QED 0.2
Compound (SMILES): O=C(N[C@H]1CC[C@@H](NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCOCC3)c2)CC1)c1cncc(O)c1
InChIKey: UNWPSEOEUTWMDS-MKPDMIMOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 641.7, ALogP 4.79, HBA 9, HBD 4, PSA 146.14, QED 0.2
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCOCC5)c4)CC3)c2n1
InChIKey: ROTBBHWGOYXVOT-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 693.78, ALogP 5.35, HBA 10, HBD 3, PSA 143.21, QED 0.19
Compound (SMILES): CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)N[C@H]2CC[C@@H](NC(=O)c3cccc4[nH]cnc34)CC2)c1
InChIKey: SHSLIWBXBWXQAH-PLQXJYEYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 622.7, ALogP 5.79, HBA 7, HBD 4, PSA 132.47, QED 0.16
Compound (SMILES): CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)N[C@H]2CC[C@@H](NC(=O)c3cccc4ocnc34)CC2)c1
InChIKey: SNFZVTIPSJBSOR-PLQXJYEYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 623.69, ALogP 6.06, HBA 8, HBD 3, PSA 129.82, QED 0.18
Compound (SMILES): CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)N[C@H]2CC[C@@H](NC(=O)c3cccc4oc(=O)[nH]c34)CC2)c1
InChIKey: QIVXQKWRWRFHQT-PSWAGMNNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 639.68, ALogP 5.35, HBA 8, HBD 4, PSA 149.79, QED 0.17
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12
InChIKey: MPZREFQMQSSBPR-HJWAMQHWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 729.9, ALogP 7.17, HBA 8, HBD 2, PSA 104.1, QED 0.16
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
InChIKey: IWFKTDGQARWPEC-MAYPULDCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 675.81, ALogP 5.98, HBA 8, HBD 3, PSA 112.89, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
InChIKey: QRGFWLQABJUBCF-FLSDQSJTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 689.84, ALogP 6.29, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: KHZJHZKEYDLJSM-SWBIORQWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 653.8, ALogP 5.38, HBA 8, HBD 3, PSA 113.41, QED 0.22
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN(C)C)cc4)c3)CC2)cs1
InChIKey: XICMKLUOIJBVLJ-WMPKNSHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 587.72, ALogP 5.98, HBA 7, HBD 2, PSA 96.45, QED 0.25
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CCCOCC5)cc4)c3)CC2)cs1
InChIKey: MCAYEGAYJGQRAY-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 643.78, ALogP 6.14, HBA 8, HBD 2, PSA 105.68, QED 0.23
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)n1
InChIKey: SEJPEMTVJDFOTD-JFAUGGILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 656.83, ALogP 6.1, HBA 8, HBD 3, PSA 108.48, QED 0.2
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5csc(CO)n5)CC4)c3)cc2)C[C@H](C)N1
InChIKey: SGFUDHJHEHBYDF-FKYXBBJVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 672.83, ALogP 5.28, HBA 9, HBD 4, PSA 128.71, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN(C)C)cc5)c4)CC3)cn12
InChIKey: JAZLKGHXHRERHZ-ISILISOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 620.73, ALogP 6.17, HBA 7, HBD 2, PSA 100.86, QED 0.2
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCCOCC6)cc5)c4)CC3)cn12
InChIKey: NVWPLACNJIFCAK-MEKGRNQZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 676.79, ALogP 6.33, HBA 8, HBD 2, PSA 110.09, QED 0.19
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5cn6cc(F)ccc6n5)CC4)c3)cc2)C[C@H](C)N1
InChIKey: ZGLFHCGMJMJNKY-UFDCYXHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 693.8, ALogP 6.12, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5ncccc5O)CC4)c3)cc2)C[C@H](C)N1
InChIKey: OYEUVOUPAFDHRV-BMAQFFHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 652.77, ALogP 5.43, HBA 8, HBD 4, PSA 128.71, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C
InChIKey: YMDDNHVKLZLDFS-JFAUGGILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 669.8, ALogP 5.08, HBA 9, HBD 4, PSA 133.64, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIKey: INVRHWDUKKEWBU-SWBIORQWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 653.8, ALogP 5.38, HBA 8, HBD 3, PSA 113.41, QED 0.22
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIKey: GMTGEEMBGWOFAJ-JFAUGGILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 669.8, ALogP 5.08, HBA 9, HBD 4, PSA 133.64, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cc(O)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIKey: IPAJHMLMONLPPL-JFAUGGILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 669.8, ALogP 5.08, HBA 9, HBD 4, PSA 133.64, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)nn1C
InChIKey: NHMOUBDVWKKDSJ-FKYXBBJVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 669.8, ALogP 5.08, HBA 9, HBD 4, PSA 133.64, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: BOLHCUZVJPHIDF-FLSDQSJTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 681.86, ALogP 5.81, HBA 8, HBD 3, PSA 113.41, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCC(N6CCCC6)CC5)cc4)c3)CC2)nn1C
InChIKey: UCFLPCZZROQSNW-AQOUDTPCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 707.89, ALogP 6.3, HBA 8, HBD 2, PSA 104.62, QED 0.19
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: BIEGUOUGXUGXQL-IDXOVHGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 755.96, ALogP 5.93, HBA 10, HBD 3, PSA 120.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIKey: JHTLYFBBYQROBV-DZHYTCOUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 764.94, ALogP 6.18, HBA 9, HBD 4, PSA 128.29, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: BMXCVAGNZYUFIB-CTNMRGLWSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in horse serum using butyrylthiocholine iodide as substrate after 120 mins by Ellman's method
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 602.86, ALogP 6.65, HBA 6, HBD 2, PSA 127.2, QED 0.26
Compound (SMILES): CC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: XVDRHYGNDFAGFN-CTNMRGLWSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Pacific electric ray AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 604.87, ALogP 6.73, HBA 6, HBD 2, PSA 127.2, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(=O)CCCCC(=O)O
InChIKey: WFDSSHLGLSSCAL-RNMYOVDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in horse serum using butyrylthiocholine iodide as substrate after 120 mins by Ellman's method
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 698.98, ALogP 9.39, HBA 6, HBD 2, PSA 127.2, QED 0.11
Compound (SMILES): C=C(C=O)[C@@H]1CC[C@]2(C)C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PEXSLIJXRWANOX-BIPUANEUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in horse serum using butyrylthiocholine iodide as substrate after 120 mins by Ellman's method
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 452.68, ALogP 6.59, HBA 3, HBD 0, PSA 51.21, QED 0.35
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C
InChIKey: NYKDGMAQHBPJEP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.61, ALogP 3.67, HBA 7, HBD 1, PSA 120.23, QED 0.57
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1C
InChIKey: NKCDYNRFOWEPIB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.62, ALogP 3.6, HBA 7, HBD 1, PSA 120.23, QED 0.56
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C
InChIKey: XSMLKZSDIOCRAB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.02, ALogP 3.76, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)c(F)c3)CC2)nc1C
InChIKey: TVGWXIMBKUOORE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.6, ALogP 3.55, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIKey: WRIBCZHOWSHAQP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.56, ALogP 3.39, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC
InChIKey: HTLSHVIBVRTDJO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.65, ALogP 3.52, HBA 8, HBD 1, PSA 120.23, QED 0.41
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIKey: ASNANLLWWPHWLI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 482.61, ALogP 3.42, HBA 7, HBD 1, PSA 120.23, QED 0.57
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C
InChIKey: AIEZQZWTYKTYFP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.02, ALogP 3.76, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF
InChIKey: OWQNXYKCLLYXRL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 486.57, ALogP 3.27, HBA 7, HBD 1, PSA 120.23, QED 0.54
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F
InChIKey: NMNRBHBBEHCKPN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.56, ALogP 3.74, HBA 7, HBD 1, PSA 120.23, QED 0.52
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OC
InChIKey: MBOJSAPYFOVGAC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.58, ALogP 2.81, HBA 8, HBD 1, PSA 129.46, QED 0.54
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCC
InChIKey: XEJKJRFUFIJWBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.63, ALogP 3.75, HBA 7, HBD 1, PSA 120.23, QED 0.5
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: KJISXCXUAKYGDC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 3.11, HBA 7, HBD 1, PSA 120.23, QED 0.59
Compound (SMILES): O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1
InChIKey: ITFKVPSANNTLSY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.88, ALogP 3.55, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: PNEWYJAVBOHPBV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.82, ALogP 4.12, HBA 4, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIKey: RWNBRJVPUHBSOO-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.81, ALogP 5.14, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2Cl)CC1
InChIKey: XYHQUIZIKKPHJI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.26, ALogP 3.75, HBA 4, HBD 1, PSA 57.7, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccn2)CC1
InChIKey: NNQYGHMBDVJEOJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.82, ALogP 3.1, HBA 4, HBD 1, PSA 57.7, QED 0.93
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NKVDNSYOQCHSPP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.83, ALogP 3.7, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: WACXILJDTLIUQQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.28, ALogP 4.36, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: NNLDXWUFIKYMAP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.83, ALogP 4.72, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: HXXFECZOTCLGQT-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.96, ALogP 4.2, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIKey: KKXYJOKHEMJIPY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.75, ALogP 5.01, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(CN2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIKey: RJKILFJPMFZSEA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.34, ALogP 4.44, HBA 3, HBD 0, PSA 19.37, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1
InChIKey: BBLIMOBJCIHGMR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.49, ALogP 4.52, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: XMIMIFRXLOGETC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.5, ALogP 4.09, HBA 5, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: LOFVXWLOOPZBFS-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.35, ALogP 4.01, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1C
InChIKey: OZDUZNWBQHEMEU-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.84, ALogP 4.51, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)C(C)C1
InChIKey: GDNKBQYGUYABJG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.97, ALogP 4.19, HBA 6, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2Cl)C(=O)C1
InChIKey: KSHBYOAZJGFPRH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.26, ALogP 3.88, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc3c(ccn3C(=O)Nc3ccccc3)c2)cc1
InChIKey: YSQVVCXSUZWLNZ-DNQXCXABSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.51, ALogP 6.07, HBA 4, HBD 2, PSA 88.4, QED 0.36
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: GFZROQDSTNHYON-UGYRHGBJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 684.64, ALogP 5.33, HBA 6, HBD 2, PSA 108.21, QED 0.28
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: GFZROQDSTNHYON-NQRKHCKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 684.64, ALogP 5.33, HBA 6, HBD 2, PSA 108.21, QED 0.28
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: ZXYZSJNZXHJXGN-YYKDGAFASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 698.67, ALogP 5.72, HBA 6, HBD 2, PSA 108.21, QED 0.25
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: ZXYZSJNZXHJXGN-FHOPPDQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 698.67, ALogP 5.72, HBA 6, HBD 2, PSA 108.21, QED 0.25
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@H](C(=O)N(C)[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: MAPIZDJAOZBEQV-ASBGCZSISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 670.61, ALogP 5.46, HBA 6, HBD 2, PSA 108.21, QED 0.3
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-DVPATIJRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-OJYUPXFASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-MBHJPFBNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-WQQDEEPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: SIKLDCLWWFQVPB-VFRLIFGCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 698.67, ALogP 5.55, HBA 6, HBD 3, PSA 117, QED 0.23
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: AAOQXJXMHFUVEW-PSDCGHEKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 670.61, ALogP 5.29, HBA 6, HBD 3, PSA 117, QED 0.27
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: ILNKXLDEGWOZEM-JYMGWXSCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 684.64, ALogP 5.68, HBA 6, HBD 3, PSA 117, QED 0.24
Compound (SMILES): CNCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: HNKBZHVHLLZTPI-VFRLIFGCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 698.67, ALogP 5.42, HBA 6, HBD 3, PSA 103.01, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIKey: FNRNSHYJPSMLNY-RRTCDKLQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 712.69, ALogP 5.76, HBA 6, HBD 2, PSA 94.22, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIKey: XMPTXHOOQJHYLU-WECIHKQLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 726.72, ALogP 6.15, HBA 6, HBD 2, PSA 94.22, QED 0.22
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIKey: GXKBHFYZTAQYCX-ANHUGMMASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 685.62, ALogP 5.19, HBA 6, HBD 3, PSA 111.21, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIKey: NJRDJJXQKVSGAM-QTQRRKOQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 699.65, ALogP 5.58, HBA 6, HBD 3, PSA 111.21, QED 0.23
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N(C)[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: XBLWQJLPPDULRX-CWOZATMYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 698.67, ALogP 5.5, HBA 6, HBD 2, PSA 108.21, QED 0.27
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N(C)[C@H](Cc3ccccc3)C(=O)NCCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: BIMUNMUNYKAENM-OFCNLKHVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 712.69, ALogP 5.89, HBA 6, HBD 2, PSA 108.21, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n2cccc12
InChIKey: ZJOMPHXQPXYRIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 182.23, ALogP 2.8, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)nc(C)c1cccn12
InChIKey: CJWIPGQNHSIVSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 3.1, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GYHZPLAYSPRYBA-CLOPGDOJSA-E
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human recombinant VEGF165 by surface plasmon resonance assay
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 1706.49
Compound (SMILES): NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ICOBNEXLFYOZOC-SVSDVRNOSA-E
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human recombinant VEGF165 by surface plasmon resonance assay
Measurement: Kd = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1595.39
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human recombinant VEGF165 by surface plasmon resonance assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1664.45
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1)c1ccccn1
InChIKey: CPPMBQFJZFCAOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.41, ALogP 2.24, HBA 6, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIKey: FEXNVXBOAUKZPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.45, ALogP 2.78, HBA 5, HBD 3, PSA 115.81, QED 0.3