lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GTWVAFQZRLTJKI-XIRDDKMYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 704.31, ALogP 0.92, HBA 6, HBD 3, PSA 139.42, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: VSZJRQLOONCQGF-HGNGGELXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 614.18, ALogP -0.6, HBA 5, HBD 4, PSA 150.28, QED 0.32
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(-c3ccoc3)cc2)cc1
InChIKey: GZSICQXFYSJPMJ-GRTNUQQKSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 318.38, ALogP 4.01, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: PZTIUYOSLCGXHH-UMIAIAFLSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 401.47, ALogP 4.5, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: QOECKRKOTZOPSW-GRTNUQQKSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 337.42, ALogP 2.59, HBA 4, HBD 2, PSA 67.59, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 726.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(N3CCOC3=O)c2)cc1
InChIKey: BOBKEFAGKDQWKR-MCJVGQIASA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 2.71, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl
InChIKey: SIQOPNNGDZLCED-JUDYQFGCSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 349.48, ALogP 3.56, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: ZJCLOPWIBMPEKA-KZDWWKKTSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.57, ALogP 4.34, HBA 6, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4ccccc4OC)CC3)nc1-2
InChIKey: ZKLZJXGGGOMHIM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.59, ALogP 3.09, HBA 8, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4ccco4)CC3)nc1-2
InChIKey: AQWDNHQURKZWRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 436.51, ALogP 3.24, HBA 7, HBD 0, PSA 72.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4ccccc4)CC3)nc1-2
InChIKey: YYSZFBQTFOSIAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 446.55, ALogP 3.64, HBA 6, HBD 0, PSA 59.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4cccs4)CC3)nc1-2
InChIKey: VPTROEDHDNXYHP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 0, PSA 59.83, QED 0.59
Compound (SMILES): Cc1c(F)cccc1[C@H]1COC(N)=N1
InChIKey: IOHOUWIYOVWGHV-SECBINFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(NC(=O)OCc3ccccc3)c(N3CCOCC3)c2)cc1
InChIKey: HVQAVRGTDVWKEI-KZDWWKKTSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 486.57, ALogP 4.34, HBA 6, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2NC(=O)OCc2ccccc2)CC1.Cl.Cl
InChIKey: PXIGWLFKDTVIQC-PEAFHPNTSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 499.62, ALogP 4.25, HBA 6, HBD 3, PSA 99.93, QED 0.45
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCCCC3)c(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: FYQMFGITROVBSR-CLSOAGJSSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 484.6, ALogP 5.49, HBA 5, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@H]4C[C@@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-AAYDIPMQSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation thrombin assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 13340 nM (pChEMBL 4.875)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIKey: WCJDWNUHDMSTQS-QEHHYHKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 9.91 nM (pChEMBL 8)
Descriptors: MW 1108.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1c1ccccc1
InChIKey: JHGJAAPNOIHGDJ-XGUPMAOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1053.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: LYMSQSXUWSVHEJ-AQSQZJRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1067.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(N)=O
InChIKey: DSMPYVZTHHPQKD-HXVUFMGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 653.83, ALogP -0.16, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: VTWPYQOXXLXWJD-OXSQTJFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1081.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN([C@@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3c3ccccc3)CC2)C1=O
InChIKey: IYYPPYLIGSSILC-RQCIJDPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1063.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O
InChIKey: YCXVWJZSWBPGRO-UFRKFLGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1008.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)C1=O
InChIKey: MCUGZTRVJVPHRW-CRDWDMSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1022.11
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2
InChIKey: BDZJIXFHXRVQQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 476.58, ALogP 3.41, HBA 7, HBD 0, PSA 69.06, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C4CCCO4)CC3)nc1-2
InChIKey: UBONXKDRGHQECY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 440.54, ALogP 2.51, HBA 7, HBD 0, PSA 69.06, QED 0.71
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C4CCCCC4)CC3)nc1-2
InChIKey: XZWHYCOUQRVXMF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 452.6, ALogP 3.91, HBA 6, HBD 0, PSA 59.83, QED 0.69
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C(C)(C)C)CC3)nc1-2
InChIKey: PUTMHKMKVABQQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 426.56, ALogP 3.38, HBA 6, HBD 0, PSA 59.83, QED 0.75
Compound (SMILES): CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: GXMFPDCIAWSZFR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged recombinant human c-Kit without catalytic domain expressed in mammalian expression system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.56, ALogP 5.98, HBA 7, HBD 5, PSA 134.06, QED 0.18
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
InChIKey: URWCXPXBBITYLR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 269.14, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: VOIHJDKJPGOZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activities of compounds disclosed herein were determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen Ltd., Paisley, UK). Recombinant, phosphorylated p38 MAPKγ (MAPK12: Invitrogen) was diluted in HEPES buffer, mixed with the test compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 μM) and ATP (100 μM) were added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific). The site-specific protease cleaves non-phosphorylated peptide only and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) for which high ratios indicate high phosphorylation and low rat
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 562.67, ALogP 7.21, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HBQMROYUNHRFSB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 526.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 740.21, ALogP 7.54, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-GLKLCERHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 45814.19 nM (pChEMBL 4.340000152587891)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-DPZDJSCESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 36728.23 nM (pChEMBL 4.429999828338623)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: URAOTUAUNTXFLY-KZWIZSPCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3882.58
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-HUUCEWRRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: MAO-B Inhibitory Assay: A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 μL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1−(test compound count−blank)÷(control−blank))×100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a reaction solution (50 mM Tris-HCl (pH 8.0), 0.1% BSA, 1 mM DTT) containing LSD1 enzyme, and the mixture was reacted at room temperature for 60 min. Biotin-histone H3 mono methylated K4 peptide solution (NH2-ART(me-K)QTARKSTGGKAPRKQLAGGK(Biotin)-CONH2) was added to start the reaction. After reaction at room temperature for 5 min, 2-PCPA solution was added to terminate the reaction. A detection solution (800 mM potassium fluoride, 0.1% BSA) containing europium-labeled anti-histone H3 antibody (Wako Pure Chemical Industries, Ltd.) and Streptavidin-XL665 (Cisbio) was further added, and the mixture was left standing for 60 min. A time-resolved fluorescence (excitation 320 nm, emission 615 nm, 665 nm) was measured by Envision (PerkinElmer). The LSD1 inhibitory rate (%) of the test compound was calculated by the following formula. inhibitory rate (%)=(1−(test compound count−blank) (control−blank))×100The count of the LSD1 enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and LSD1 enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human PR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: WHZIOQODOSOYPX-DGIIRHPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 365.47, ALogP 4.48, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: BEMMPKXTCFGEAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.52, ALogP 3.94, HBA 7, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
InChIKey: QRUAIHIOEIIASP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BVMMMLLTDUAVFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MKNK1 by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JZCVQLIASALOPP-FMIVXFBMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCO2
InChIKey: UKFPGYWBGLNLOJ-DHZHZOJOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 216.24, ALogP 1.95, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1
InChIKey: WBCONKPHYUGGFA-XYOKQWHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): O=C1OCC/C1=C\c1ccc2ncsc2c1
InChIKey: FMOOGIYSVBVFIT-WEVVVXLNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 231.28, ALogP 2.63, HBA 4, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCCO2
InChIKey: AGAPXMAFESZJGN-JXMROGBWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 232.24, ALogP 1.79, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1
InChIKey: MTQKRKLSQROTRY-BJMVGYQFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 245.3, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
InChIKey: DMARRXYRWLAEFB-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.34, ALogP 2.11, HBA 4, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc2ncsc2c1
InChIKey: KVKWXEDCCDYLBI-BAQGIRSFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 261.33, ALogP 1.64, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: SPOXLGWYPOBCPZ-OEAKJJBVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 456.52, ALogP 5.24, HBA 3, HBD 1, PSA 61.39, QED 0.4
Compound (SMILES): O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: USPGQEVDVWVOTF-BUVRLJJBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 498.55, ALogP 5.07, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: BYMHEMITBJZMDH-MFKUBSTISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.6, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-ISGJEAITSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: DADKNPLCFNNWII-OEAKJJBVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7624 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.52, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: YIJXPXUAVWVXFR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 376.39, ALogP 4.39, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: BKJYVCPUKCJUBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 21305 nM (pChEMBL 4.670000076293945)
Descriptors: MW 426.43, ALogP 3.58, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21
InChIKey: AXXQTTPUMYEBOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 470.55, ALogP 5.21, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: XEVLMTSZUBIPOS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum using OPTS substrate by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 300.79, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)c1
InChIKey: HDJKZMBKHFPSSU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)cc1
InChIKey: GPWYEGZCLUSIDX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): C=CCNC(=O)Nc1cncc2nc(-c3ccccc3)cnc12
InChIKey: ROVFNLCGTHSKOF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): Fc1ccc(Nc2cncc3nc(-c4ccccc4)cnc23)cc1Cl
InChIKey: IUZVIJYTCSDYGR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.78, ALogP 5.23, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)cncc3n2)cc1
InChIKey: VAIRWATWZQOTMN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)cc1
InChIKey: FOGGTLYHDTZVPS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)c1
InChIKey: SNSKMGFZGTWQSI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MVWVWWBAONWJOC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCNC(=O)Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: WALGXADGJIZYNY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.83, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: SZVCJSVITVKTQV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 4.42, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: ZEYJXRCHEFTSTA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MKYBMEVSJFNENA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc3nc(-c4ccccc4)cnc23)cc1
InChIKey: LEZPQBWEYFVLLL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: XKTJJUVGORXSKR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: UXNGTVMJGBIVEX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: PQROQALKBIJILZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: SIQKTWQNQGTCLQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COc1cccc(Nc2cc3nc(-c4ccccc4)cnc3cn2)c1
InChIKey: WDUHSVJZBUZHNP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCCCC5)cc4)cc3n2)cc1
InChIKey: IPMWRJCOSJLTQI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n2)cc1
InChIKey: NFYWVJCAMOJHHV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): c1ccc(-c2cnc3cc(Nc4ccc(N5CCCCC5)cc4)ncc3n2)cc1
InChIKey: BYHRBRFVUCUWQO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: AXJTYBJJTVPELP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: UMKXZBLGOSKWKR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4cc(OC)ccc4OC)c3n2)cc1
InChIKey: UOJSYTFKPYHYHF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: RTYGBULZXQMRLX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: IKUXHAZDRPCANL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1
InChIKey: SZPJDPHRQQQTIT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51