lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: ZNABVSMDKOBVOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.26, ALogP 1.81, HBA 6, HBD 2, PSA 92.93, QED 0.75
Compound (SMILES): CC(C)Cn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
InChIKey: HHHITATYTCPWBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.37, ALogP 3.18, HBA 6, HBD 2, PSA 95.63, QED 0.54
Compound (SMILES): COc1cc(COc2cc3nccc(C(=O)O)c3[nH]2)ccc1Cl
InChIKey: VTUTUCVVSXMISL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 332.74, ALogP 3.5, HBA 4, HBD 2, PSA 84.44, QED 0.75
Compound (SMILES): O=C(O)c1ccnc2cc(OCc3ccc(Cl)c(OCC4CC4)c3)[nH]c12
InChIKey: RHPSPIUSPOTEGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.81, ALogP 4.28, HBA 4, HBD 2, PSA 84.44, QED 0.65
Compound (SMILES): O=C(O)c1ccnc2cc(OCc3ccc(Cl)c(OC(F)(F)F)c3)[nH]c12
InChIKey: ZMBZYRJHWCFIQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 386.71, ALogP 4.39, HBA 4, HBD 2, PSA 84.44, QED 0.68
Compound (SMILES): Cn1cnc(-c2nccc3c(O)nc(OCCCC(F)(F)F)nc23)c1
InChIKey: GVIVKUKLHYWHES-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 353.3, ALogP 2.85, HBA 7, HBD 1, PSA 85.95, QED 0.71
Compound (SMILES): Cc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)s1
InChIKey: JSKGRNMNSFBKJQ-DLBZAZTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 357.48, ALogP 3.33, HBA 5, HBD 2, PSA 63.25, QED 0.86
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@]4(N)CCc4ccccc4)cc3)cc2)CC1
InChIKey: VNZUIBQXPADFGI-LMSSTIIKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Pichia pastoris preincubated for 15 mins followed by substrate addition measured after 30 mins by MAO-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 4.51, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2ccc([C@H]3C[C@@H]3N)cc2)c1
InChIKey: UNMUJLUQVFHXSH-MSOLQXFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 3-(2-Aminophenyl)-3-oxopropanamine as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 3.32, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cc1ccc(-c2cnc(NC[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: YCCRZPBTSZSNQO-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: In Vitro Enzyme Inhibition Assay LSD-1: This assay determines the ability of a test compound to inhibit LSD1 demethylase activity. E. coli expressed full-length human LSD1 (Accession number O60341) was purchased from Active Motif (Cat #31334).The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties of compounds to LSD1 were determined in 384-well plate format under the following reaction conditions: 0.1 nM LSD1, 50 nM H3K4me1-biotin labeled peptide (Anaspec cat #64355), 2 μM FAD in assay buffer of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-unmodified histone H3 lysine 4 (H3K4) antibody (PerkinElmer) in the presence of LSD1 inhibitor such as 1.8 mM of Tranylcypromine hydrochloride (2-PCPA) in LANCE detection buffer (PerkinElmer) to final concentration of 12.5 nM and 0.25 nM respectively.The assay reaction was performed according to the following procedure: 2 μL of the mixture of 150 nM H3K4me1-biotin labeled peptide with 2 μL of 11-point serial diluted test compound in 3% DMSO was added to each well of plate, followed by the addition of 2 μL of 0.3 nM LSD1 and 6 μM of FAD to initiate the reaction. The reaction mixture was then incubated at room temperature for one hour, and terminated by the addition of 6 μL of 1.8 mM 2-PCPA in LANCE detection buffer containing 25 nM Phycolink Streptavidin-allophycocyanin and 0.5 nM Europium-anti-unmodified H3K4 antibody. Plates were read by EnVision Multilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.47, ALogP 4.01, HBA 5, HBD 2, PSA 73.63, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCCCN)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: APPMXIIOSPZAMH-HJYQNBTFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1160.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TVCTVZBYROZMPQ-NHMPIGKUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1220.4
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: NYHLRBMDXQBOIB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant A2A receptor expressed in human HeLa cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.38, ALogP 3.87, HBA 6, HBD 1, PSA 69.29, QED 0.73
Compound (SMILES): O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: HMBAEAQKWTXBHE-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.37, ALogP 2.39, HBA 5, HBD 2, PSA 93.46, QED 0.74
Compound (SMILES): O=C(N[C@H]1COc2ccccc2NC1=O)c1cccc(Oc2ccccc2)c1
InChIKey: AWXYMMISTIIAIH-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.4, ALogP 3.61, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21
InChIKey: KNOUWGGQMADIBV-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of mouse RIP1 in mouse L929 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis by Cell titer-Glo luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CSc2ccccc21
InChIKey: KXBWKWXLJDJUTG-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.47, ALogP 3.13, HBA 5, HBD 1, PSA 75.44, QED 0.74
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CNc2ccccc21
InChIKey: FILOHPAPJRJFDF-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 376.42, ALogP 2.45, HBA 5, HBD 2, PSA 87.47, QED 0.73
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4ccccc4C(F)(F)F)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: WINJOECYQHXQMQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs in presence of 1% FBS by FPA based competition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 840.75, ALogP 9.19, HBA 7, HBD 3, PSA 135.18, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4cccc(C(F)(F)F)c4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: MKRUMIFVVFWNJZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs in presence of 1% FBS by FPA based competition assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 840.75, ALogP 9.19, HBA 7, HBD 3, PSA 135.18, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4cccn4C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FHWAEJRHPVQMKO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 775.76, ALogP 7.51, HBA 8, HBD 3, PSA 140.11, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4ccoc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: LCLPIOHJGZKBQV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 762.72, ALogP 7.76, HBA 8, HBD 3, PSA 148.32, QED 0.11
Compound (SMILES): CC(=O)NCc1cccc(S(=O)(=O)NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1
InChIKey: LQKRTTLTEQKXRW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 710.68, ALogP 6.88, HBA 7, HBD 3, PSA 135.18, QED 0.13
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)C(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: GZKGTLYHWUBJEK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 738.74, ALogP 7.51, HBA 7, HBD 3, PSA 135.18, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)CC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: DDQBTVMWOYEMLA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 752.76, ALogP 7.9, HBA 7, HBD 3, PSA 135.18, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccccc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: NMFCQGOCMLIFDA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 762.72, ALogP 7.76, HBA 8, HBD 3, PSA 148.32, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccncc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: XUOWHTUFGDRCCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 763.7, ALogP 7.16, HBA 9, HBD 3, PSA 161.21, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: VNLUUSGOJIHLES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 725.74, ALogP 8.09, HBA 8, HBD 3, PSA 131, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: PLUDXXQQJHWPGO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 759.76, ALogP 8.29, HBA 8, HBD 3, PSA 131, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(N(C)CCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: BDFSISDMEYIABU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 773.79, ALogP 8.31, HBA 8, HBD 2, PSA 122.21, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NC4Cc5ccccc5C4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: VJULYCPFGCLEOF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 771.77, ALogP 8.21, HBA 8, HBD 3, PSA 131, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Br)c(S(=O)(=O)NCCO)c2)s1
InChIKey: RYCGEXLWAPGHHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 434.34, ALogP 2.11, HBA 6, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): COc1ccc(-c2sc(NC(C)=O)nc2C)cc1S(=O)(=O)NCCO
InChIKey: GOHKFNRLRAIJSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.47, ALogP 1.36, HBA 7, HBD 3, PSA 117.62, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: UTWQYDSXPBWHQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.97, ALogP 3.03, HBA 6, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)C2CCCC2)sc1-c1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: GKXNPIBYSLVVPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.98, ALogP 3.17, HBA 6, HBD 3, PSA 108.39, QED 0.61
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(O)cc3)c2)s1
InChIKey: SRAVGWPJMUEVII-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.93, ALogP 4.24, HBA 6, HBD 3, PSA 108.39, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)s1
InChIKey: NSZMXUXTPZEXIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 = 245.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.92, ALogP 4.67, HBA 5, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)NCCO
InChIKey: ZIAQCNNEFUFRMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.55, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.62
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIKey: KAXNDTMKFONXJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.6, ALogP 4.76, HBA 7, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIKey: PLUYFBRIGUAKBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 1 hr in presence of MnCl2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.59, ALogP 4.62, HBA 7, HBD 3, PSA 117.62, QED 0.45
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
InChIKey: OZXNUTGMCCPZLB-ZEQRLZLVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in Reaction Buffer containing 40 μM NAAG to a final volume of 100 μL. Then, 25 μL of this solution was transferred to each of three wells in a microtiter plate, and 5 μL aliquots were serially diluted into 20 μL of solution containing 40 μM NAAG over 10 wells (5-fold dilutions). Inhibitor concentration therefore ranged over 6 orders of magnitude in these experiments. rhPSMA (20 ng/mL in Reaction Buffer, 20 μL, R&D Research) was then added to each well. The plate was incubated at room temperature for 15 min, and then heated to 95 °C. for 3 minutes. The plate was allowed to cool to room temperature, and glutamic acid levels were measured using a commercially available Amplex® − Red Glutamic Acid/Glutamate Oxidase Assay Kit (Invitrogen). Fluorescence intensities were measured using a Synergy 2 multiwell plate reader (Biotek), fitted with excitation and emission filters of 545 nm and 590 nm, respectively. Ki values were obtained from IC50 values using the Cheng-Prusoff equation, a substrate concentration of 20 μM, and a Km value of 0.925 μM.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 742.7, ALogP 1.01, HBA 16, HBD 6, PSA 318.97, QED 0.04
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
InChIKey: FYBZEJITZIQBMD-ACHIHNKUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in Reaction Buffer containing 40 μM NAAG to a final volume of 100 μL. Then, 25 μL of this solution was transferred to each of three wells in a microtiter plate, and 5 μL aliquots were serially diluted into 20 μL of solution containing 40 μM NAAG over 10 wells (5-fold dilutions). Inhibitor concentration therefore ranged over 6 orders of magnitude in these experiments. rhPSMA (20 ng/mL in Reaction Buffer, 20 μL, R&D Research) was then added to each well. The plate was incubated at room temperature for 15 min, and then heated to 95 °C. for 3 minutes. The plate was allowed to cool to room temperature, and glutamic acid levels were measured using a commercially available Amplex® − Red Glutamic Acid/Glutamate Oxidase Assay Kit (Invitrogen). Fluorescence intensities were measured using a Synergy 2 multiwell plate reader (Biotek), fitted with excitation and emission filters of 545 nm and 590 nm, respectively. Ki values were obtained from IC50 values using the Cheng-Prusoff equation, a substrate concentration of 20 μM, and a Km value of 0.925 μM.
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 918.91, ALogP 1.08, HBA 20, HBD 6, PSA 355.89, QED 0.03
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UXZPRKAHCBPPDA-LYJCWSOSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 628.94, ALogP 8.71, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: FVHRTMALRHTFIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C1CC1
InChIKey: VUIKGURXLCYPIJ-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C1CC1
InChIKey: VUIKGURXLCYPIJ-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIKey: COFRNOOALHPCJT-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 269.35, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIKey: COFRNOOALHPCJT-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C1CCCCC1
InChIKey: UPDZNBGLMNMPFD-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C1CCCCC1
InChIKey: UPDZNBGLMNMPFD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)(C)CCNc1ncnc2c1nn1ccccc21
InChIKey: HHIMHZFKPVFWSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 269.35, ALogP 3.13, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCC(C)(C)Nc1ncnc2c1nn1ccccc21
InChIKey: PLEWNFVHHMWHBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 2.88, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(NC4CCCCC4)ncnc3c2c1
InChIKey: ILGCWVIQXYCYSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(NC4CCCCCC4)ncnc3c2c1
InChIKey: JOBBNADSLAYKJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 281.36, ALogP 3.41, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): c1ccn2nc3c(NC4CCCCCCC4)ncnc3c2c1
InChIKey: IFMLONFXPGBHMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.39, ALogP 3.8, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(Nc1ncnc3c1nn1ccccc31)C2
InChIKey: NBFCGVYVLNPVSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.35, ALogP 2.86, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): c1ccn2nc3c(NC4C5CC6CC(C5)CC4C6)ncnc3c2c1
InChIKey: ZRTSMEPGGWNWDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 319.41, ALogP 3.51, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): c1ccn2nc3c(NC45CC6CC(CC(C6)C4)C5)ncnc3c2c1
InChIKey: NZJJGERSRVKNOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 319.41, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): OC12CC3CC(C1)CC(Nc1ncnc4c1nn1ccccc41)(C3)C2
InChIKey: VQFWCVJRLWXIEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.41, ALogP 2.77, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): FC1(F)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: UXRMWQYSPUWNGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 303.32, ALogP 3.27, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): C[C@H]1CC[C@H](Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: KXVXHDZDIBASDI-HAQNSBGRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 281.36, ALogP 3.27, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: FTXDDNJNCMXZRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(N[C@H]4C[C@@H]5CC[C@H]4C5)ncnc3c2c1
InChIKey: KQNFMYWDXNSOHC-WOPDTQHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 279.35, ALogP 2.88, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1ncnc3c1nn1ccccc31)C2(C)C
InChIKey: YWDRLQJERKWZHT-XJFOESAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.43, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: JWDOHVSTMORFKO-ALERXTORSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1267.53
Compound (SMILES): O=C1CCC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RXEUXKSOBMBISK-RWLBOTFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.748 nM (pChEMBL 9.130000114440918)
Descriptors: MW 341.45, ALogP 2.54, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: KPFJYRMZTKXKJH-KPRFIHOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 400.52, ALogP 3.68, HBA 3, HBD 3, PSA 59.49, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIKey: MRHCIINEVDJAOZ-NODVFIEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.55, ALogP 4.07, HBA 3, HBD 3, PSA 59.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-NODVFIEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3
InChIKey: ZPAYHZRIBLQGNL-DXISBFFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C\c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-ZKAOPGHISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C\c1ccccc1
InChIKey: KPNWEHZMMBQVLY-PEUQAMBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-SLSARJKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1
InChIKey: KPNWEHZMMBQVLY-LEAAFYOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Br)n2c1
InChIKey: GHHHWOPNWZYRLT-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in xenopus oocytes
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 348.24, ALogP 2.53, HBA 3, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3ccccc3CN2)CC1
InChIKey: YLRVVUNTBVYUEG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 338.47, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3c(Cl)ccc(O)c3CN2)CC1
InChIKey: IXFUXXZRMXAXCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.91, ALogP 4.39, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): c1ccc2c(c1)CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: CTEQSPIFLRGKGG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 332.49, ALogP 3.68, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1C(=O)c2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: FGHKLORYAMQWHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.5, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: XSRIHAZBRFZRIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells after 60 mins by liquid scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.53, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Oc1ccc(Cl)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: HBTHUUQDNVQVHD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 382.94, ALogP 4.04, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: NRBKSEMIVLUNEF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.39, ALogP 4.15, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): Oc1cccc2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: LSDHJVNCQHDVCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)NC2
InChIKey: CPMLYZUSUXTRIP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): c1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)CO2
InChIKey: SNUYVAGJPNKKOA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.48, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: YJMRQGRZSJFPFQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in HEK293 cells assessed as inhibition of N/OFQ-induced [35S]GTPgammaS binding after 1.5 hrs by scintillation proximity assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.5, ALogP 4.77, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cccc2c1CC[C@H](NC(=O)N(C)C)C2
InChIKey: JZJRNNWTYHSFGH-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)N(C)C)C2
InChIKey: YEUPQAFFNFOQJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16.38 nM (pChEMBL 7.789999961853027)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2
InChIKey: NTWUGWNPVACDLR-LBPRGKRZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 22.41 nM (pChEMBL 7.650000095367432)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87