lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5Cl)c4)n[nH]c2-3)CC1
InChIKey: IQWDSXALWDOBBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5cccc(Cl)c5)c4)n[nH]c2-3)CC1
InChIKey: ISTDZFSLGBFOSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: RCYHOLUDUHCVPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.62, ALogP 3.47, HBA 6, HBD 1, PSA 53.62, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(Cl)cc5)c4)n[nH]c2-3)CC1
InChIKey: FGFJRXLUHTZULT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)cs1
InChIKey: BFOAUCMLYYUSJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.62, ALogP 3.47, HBA 6, HBD 1, PSA 53.62, QED 0.34
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1
InChIKey: ZQAAOPZGDVVWQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): Cc1ccc(OCC#Cc2cc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)cs2)cc1C
InChIKey: WONXMHQMFAYOEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.69, ALogP 5.5, HBA 5, HBD 1, PSA 44.39, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5cccnc5)c4)n[nH]c2-3)CC1
InChIKey: KOVQOPFMQNTHLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.63, ALogP 4.28, HBA 6, HBD 1, PSA 57.28, QED 0.38
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: IAUVKJCDBROOOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.67, ALogP 5.44, HBA 4, HBD 1, PSA 35.16, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: XLFRQLJIJDYJDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 479.65, ALogP 4.92, HBA 5, HBD 2, PSA 47.19, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MSCSBWUJPPGNKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 507.66, ALogP 4.24, HBA 5, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNS(=O)(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: ZYTYSRROLBLFDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 543.72, ALogP 3.79, HBA 6, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Oc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: FYSQKPRMNIHYDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 523.66, ALogP 4.6, HBA 6, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: HGFXSKQDBRUULO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 4718 nM (pChEMBL 5.329999923706055)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Nc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: GLIHHDLJQYXTMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.68, ALogP 4.63, HBA 5, HBD 3, PSA 76.29, QED 0.29
Compound (SMILES): CN1CCN(c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: FFBGHFCQJSJHIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 466.61, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CN1CCN(CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: XJODRXDUZDKWPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 494.66, ALogP 4.93, HBA 5, HBD 1, PSA 44.39, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)c1
InChIKey: NEJMZWVLFRWQSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MIHZNEWRGNWDAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.65, ALogP 6.37, HBA 4, HBD 1, PSA 41.15, QED 0.3
Compound (SMILES): CN1CCC(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: PSKBKYZDYZDOOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.65, ALogP 6.02, HBA 4, HBD 1, PSA 41.15, QED 0.31
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1
InChIKey: NMSQRSDUTSVSBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OPEFANHGJWQXDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.52, ALogP 3.97, HBA 4, HBD 5, PSA 145.37, QED 0.26
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WAQIMKACBOJZPE-ZQPTVKGJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 753.98, ALogP 4.95, HBA 8, HBD 5, PSA 175.4, QED 0.13
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: FCGCXNCKEPAINT-OHTWKVNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 788, ALogP 5.15, HBA 8, HBD 5, PSA 175.4, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-ATIZSFMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RARVWDBODUOHND-TWJOJJKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.69, ALogP 4.28, HBA 6, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-MIPYOGIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-GOGZTAQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-VZNYXHRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-CSBHBGLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-KJHMZRPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: UAINFKIWGXQGLE-MOUTVQLLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 564.72, ALogP 2.85, HBA 7, HBD 4, PSA 146.3, QED 0.27
Compound (SMILES): COC(=O)N1CCC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21
InChIKey: DBZAANSLBHGISI-PRHODGIISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 313.18, ALogP 3.93, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): COC(=O)N1CCC[C@@H]2C[C@@H](Sc3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21
InChIKey: KWTPYGLAMAYBSJ-CDHAZOANSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 18240 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.37, ALogP 6.15, HBA 4, HBD 0, PSA 42.43, QED 0.54
Compound (SMILES): COC(=O)N1CC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21
InChIKey: BONCJABJHPDBDR-WRWORJQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.16, ALogP 3.54, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Clc1cc2c(c(Cl)n1)[C@@H]1NCC[C@@H]1C[C@H]2Sc1ccccc1
InChIKey: FMAQHSMVAOOHGC-CKUKBARFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 26360 nM (pChEMBL 4.579999923706055)
Descriptors: MW 351.3, ALogP 5.28, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: XSJWOMAHMIQEAO-YTTGMZPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.69, ALogP 4.69, HBA 7, HBD 0, PSA 91.46, QED 0.26
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C(C)(C)C
InChIKey: CUCYVGNNTAIIAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 363.43, ALogP 2.8, HBA 8, HBD 0, PSA 83.02, QED 0.55
Compound (SMILES): CN1CCC[C@H]1c1cccnc1.Cl
InChIKey: HDJBTCAJIMNXEW-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cl.N[C@@H]1C2CCC1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: YZJIECALXLTNCG-BPTQXMDWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cl.Clc1ccc([C@H]2CC3CCC2[C@H]3NCc2ccccc2)cn1
InChIKey: PGMOPMSLFHJZGQ-RBVDIROQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.84, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cl.Clc1ccc([C@H]2CC3CCC2[C@@H]3NCc2ccccc2)cn1
InChIKey: PGMOPMSLFHJZGQ-INPIPGCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.84, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Oc1ccc(Oc2ccccc2)cc1
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 530000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CCCC(=O)Nc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: KPJVAJKOYAIKHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.47, ALogP 3.77, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)CC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: NYPQCTPHAZXZHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.5, ALogP 4.01, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)C(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: RFQTVGNEJZNMJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.47, ALogP 3.62, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)CC(C)=O)nc3c2ncn3C(C)C)cc1
InChIKey: AIEJEGOJSNWOCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.45, ALogP 2.95, HBA 8, HBD 2, PSA 111.03, QED 0.56
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)c3ccc(OC)cc3)nc3c2ncn3C(C)C)cc1
InChIKey: NPPQRNPDLAVKSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.51, ALogP 4.29, HBA 8, HBD 2, PSA 103.19, QED 0.42
Compound (SMILES): CCCC(=O)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZYMNQQOSQZQDNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.89, ALogP 4.41, HBA 6, HBD 2, PSA 84.73, QED 0.63
Compound (SMILES): CC(C)CC(=O)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: YEDQWWDQDOYQFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.91, ALogP 4.66, HBA 6, HBD 2, PSA 84.73, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: GYBKTTNXKZFJGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.89, ALogP 4.27, HBA 6, HBD 2, PSA 84.73, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nc(NCc3ccc(Cl)cc3)c3ncn(C(C)C)c3n2)cc1
InChIKey: MYPJEWVNJIBZCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.93, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.41
Compound (SMILES): CCCC(=O)Nc1nc(NCCOC)c2ncn(C(C)C)c2n1
InChIKey: QUYAMSUTSINHEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 2.2, HBA 7, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): COCCNc1nc(NC(=O)CC(C)C)nc2c1ncn2C(C)C
InChIKey: AJCNVTZWQKPXGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.42, ALogP 2.45, HBA 7, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1620.69
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C(C)(C)C
InChIKey: CUCYVGNNTAIIAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 363.43, ALogP 2.8, HBA 8, HBD 0, PSA 83.02, QED 0.55
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1620.69
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WAQIMKACBOJZPE-ZQPTVKGJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 753.98, ALogP 4.95, HBA 8, HBD 5, PSA 175.4, QED 0.13
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: FCGCXNCKEPAINT-OHTWKVNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 788, ALogP 5.15, HBA 8, HBD 5, PSA 175.4, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-ATIZSFMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RARVWDBODUOHND-TWJOJJKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.69, ALogP 4.28, HBA 6, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-MIPYOGIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-GOGZTAQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-VZNYXHRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-CSBHBGLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-KJHMZRPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: UAINFKIWGXQGLE-MOUTVQLLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 564.72, ALogP 2.85, HBA 7, HBD 4, PSA 146.3, QED 0.27
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C(C)(C)C
InChIKey: CUCYVGNNTAIIAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 363.43, ALogP 2.8, HBA 8, HBD 0, PSA 83.02, QED 0.55
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C(C)(C)C
InChIKey: CUCYVGNNTAIIAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 363.43, ALogP 2.8, HBA 8, HBD 0, PSA 83.02, QED 0.55
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WAQIMKACBOJZPE-ZQPTVKGJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 753.98, ALogP 4.95, HBA 8, HBD 5, PSA 175.4, QED 0.13
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: FCGCXNCKEPAINT-OHTWKVNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 788, ALogP 5.15, HBA 8, HBD 5, PSA 175.4, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-ATIZSFMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RARVWDBODUOHND-TWJOJJKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.69, ALogP 4.28, HBA 6, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-MIPYOGIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-GOGZTAQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-VZNYXHRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-CSBHBGLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-KJHMZRPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: UAINFKIWGXQGLE-MOUTVQLLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 564.72, ALogP 2.85, HBA 7, HBD 4, PSA 146.3, QED 0.27
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WAQIMKACBOJZPE-ZQPTVKGJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 753.98, ALogP 4.95, HBA 8, HBD 5, PSA 175.4, QED 0.13