lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: SMXDPQZYSIFABV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel 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 < 10 nM (pChEMBL 8)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of KDM2B (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1-BD2 (N21 to P380 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of KDM4B (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel 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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 5 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen® Streptavidin-coated Donor beads, and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 μg/ml beads. The assay reaction was initiated by the following: 3 μl of the mixture of 90 nM H3K36me2-biotin labeled peptide and 0.6 μM alpha-ketoglutaric acid with 3 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of 384 well Proxiplate (Perkin Elmer), followed by the addition of 3 μl of 0.9 nM FBXL10 to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 3 μl of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA containing appropriate dilution of anti H3K36me1 antibody. Plates were incubated at room temperature for 40 minutes, followed by addition of 3 μl of 50 m/ml AlphaScreen® Streptavidin-coated Donor beads and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates were read by EnVisionMultilabel Reader in AlphaScreen mode after a minimum of 2 hour or up to overnight incubation at room temperature. The AlphaScreen signal for each well was used to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel 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 < 10 nM (pChEMBL 8)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Enzyme Inhibition Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384-well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel 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 < 10 nM (pChEMBL 8)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel 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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Activity Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 5 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen® Streptavidin-coated Donor beads, and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 μg/ml beads.The assay reaction was initiated by the following: 3 μl of the mixture of 90 nM H3K36me2-biotin labeled peptide and 0.6 μM alpha-ketoglutaric acid with 3 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of 384 well Proxiplate (Perkin Elmer), followed by the addition of 3 μl of 0.9 nM FBXL10 to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 3 μl of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA containing appropriate dilution of anti H3K36me1 antibody. Plates were incubated at room temperature for 40 minutes, followed by addition of 3 μl of 50 μg/ml AlphaScreen® Streptavidin-coated Donor beads and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates were read by EnVisionMultilabel Reader in AlphaScreen mode after a minimum of 2 hour or up to overnight incubation at room temperature. The AlphaScreen signal for each well was used to determine inhibition constant (IC50).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: YWZXVOUKTPVGKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): COC(=O)c1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: HIXHOBYQJQZEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.19, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: HKOGEZCYHMAXBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): O=C(Nc1cc(CO)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DHPKYHMTJHTQKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.39, ALogP 2.9, HBA 4, HBD 3, PSA 94.56, QED 0.79
Compound (SMILES): COCc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: KHKNDHVTUWWADD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.42, ALogP 3.55, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cc(CN2CCOCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LNLSVTCWVQLNIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 3.24, HBA 5, HBD 2, PSA 86.8, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)CC1
InChIKey: MWMTZLUYNDSKJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.54, ALogP 3.15, HBA 5, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): O=C(Nc1cc(CN2CCCCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: XBIUKPXUYROLSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc1
InChIKey: URMALQKFRQFSGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: PWWHQERJKXLERO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): O=Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: MZWFSHNLGOBBSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.38, ALogP 3.22, HBA 4, HBD 2, PSA 91.4, QED 0.83
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YDXQVABEPJBULM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.4, ALogP 3.19, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(Nc1cccc(CO)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PEDNSWRLVHWPEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.39, ALogP 2.9, HBA 4, HBD 3, PSA 94.56, QED 0.79
Compound (SMILES): COCc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YHJZSFHIQAQIBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.42, ALogP 3.55, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: JXYWLUPPWXUGMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.5, ALogP 3.24, HBA 5, HBD 2, PSA 86.8, QED 0.79
Compound (SMILES): CN1CCN(Cc2cccc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)n2)CC1
InChIKey: NSLLDWCUSCDHJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.15, HBA 5, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): O=C(Nc1cccc(CN2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: MEOSMYVZUOFNIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): O=C(Nc1cccc(CN2CCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZHGPXTXAVBCOTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.5, ALogP 4, HBA 4, HBD 2, PSA 77.57, QED 0.81
Compound (SMILES): CCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: QRVWMWPFAKMZQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.52, ALogP 4.25, HBA 4, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): Cc1cnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)cn1
InChIKey: ABTODZKWEKKTIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): Cc1nccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LEBKMPSDNMCBGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): Cc1cncc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: DQVLNFBISYHATC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: AWEGSLJDAPXFHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.43, ALogP 4.56, HBA 3, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12
InChIKey: CIQQNJQVGQVLBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.45, ALogP 4.57, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): O=C(Nc1cc(CF)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BHGNYQXAUNNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.39, ALogP 3.88, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/human recombinant N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3/NCoR2 (unknown origin) using Boc-Lys(Ac)-AMC as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3nc[nH]c3n2)cc1
InChIKey: ZVHABBMEQZWREZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.31, ALogP 0.74, HBA 6, HBD 3, PSA 126.65, QED 0.65
Compound (SMILES): N=C1NCCN1CCc1cccnc1
InChIKey: QADWQGMWAAFRAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 190.25, ALogP 0.46, HBA 2, HBD 2, PSA 52.01, QED 0.73
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: FIDFOKXGSVPIKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 491.03, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
InChIKey: RATQMQSQVVIPRC-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 624.74, ALogP 5.6, HBA 10, HBD 2, PSA 115.58, QED 0.25
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: BIZOILFPHZPSFU-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 5.2, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CC2CCNCC2)CC4)cn1
InChIKey: ATPXBZVWLPYKSS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.56, ALogP 0.96, HBA 10, HBD 2, PSA 109.73, QED 0.6
Compound (SMILES): Cn1nc(-c2cnc(N)cn2)nc1C1(c2ccccc2)CC1
InChIKey: YWGOZHRSUNXEDY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.35, ALogP 1.93, HBA 6, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ILZFYEVILPMVFJ-PFBBQXJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1588.79
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: XLCBQUCCOPILIO-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.48, ALogP 3.75, HBA 8, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCO)c2cn1
InChIKey: RVRXIFHRYITMFV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.47, ALogP 2.97, HBA 6, HBD 4, PSA 125.47, QED 0.46
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-AREMUKBSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: SSZUHZABDOLUMK-GVKWWOCJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=c1c(C2NCCc3c2[nH]c2ccccc32)c(O)[nH]c(=S)n1Cc1ccc(F)cc1
InChIKey: ZJHUDWNYBZVQFU-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5 beta1 integrin (unknown origin) by cell migration assay
Measurement: IC50 = 15520 nM (pChEMBL 4.809999942779541)
Descriptors: MW 422.49, ALogP 3.52, HBA 5, HBD 4, PSA 85.84, QED 0.38
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: DLSDMIFQSZNKOD-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.41, ALogP 3.45, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccc(C#N)n4)CC[C@@H]32)C1
InChIKey: IPSNRKIXJQOHNO-NYBDTYKHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: URCAOPIAZJXYAB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.6, ALogP 3.4, HBA 8, HBD 4, PSA 141.48, QED 0.19
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CCN3CCCC3)[nH]c(=O)c2s1
InChIKey: OAULMYPUJIIBNW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.43, ALogP 2.32, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: OTXIMGRGLLRPFF-GZTJUZNOSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cncnc3)ccc(C)c2cn1
InChIKey: LRWFDEKCPDECFN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.36, ALogP 3.14, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): Nc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: HBNOVHDANOCZNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.47, ALogP 4.65, HBA 6, HBD 2, PSA 81.13, QED 0.43
Compound (SMILES): NC(=O)c1sc(Oc2ccc(N)nc2)c2c1CCc1cnsc1-2
InChIKey: MIRNBYWEECOSRO-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 344.42, ALogP 2.84, HBA 7, HBD 2, PSA 104.12, QED 0.76
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNC3)cc2)cc2sccc21
InChIKey: OAZVHMYGOGQYLZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.59, ALogP 5.06, HBA 6, HBD 2, PSA 64.52, QED 0.39
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C(O)c6cn(Cc7ccc(F)cc7)nn6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZCLVDGVENGQYCQ-UJEFXNTGSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 707.79, ALogP -0.49, HBA 14, HBD 9, PSA 231.24, QED 0.17
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 in Wnt-activated human MDA-MB-231 cells assessed as reduction in canonical Wnt signaling transactivation by Wnt-responsive luciferase reporter assay
Measurement: IC50 = 3409 nM (pChEMBL 5.46999979019165)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: GBRGVCGOKJCFLO-WZHKBMRHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CCC(C)[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: XALZLQWBCKCGBZ-GLGOKHISSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 18107 nM (pChEMBL 4.739999771118164)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: JSEUAWBEBRLEJF-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.28, ALogP 2.54, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2OCC2CCN(CC3CCNCC3)CC2)cc2sccc21
InChIKey: ILTIJVZNOCXXGD-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.65, ALogP 4.58, HBA 6, HBD 2, PSA 58.53, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): CSCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: RLYUXOZMLZAAPI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 316.45, ALogP 4.36, HBA 4, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)n1
InChIKey: QXLMUZJTNLPDOC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.31, ALogP 2.66, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2c(Cl)cccc2[nH]1
InChIKey: DLIOJXXDGNNPJA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.84, ALogP 3.73, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1
InChIKey: PUJSFHKEPIXRAF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.44, ALogP 4.58, HBA 5, HBD 3, PSA 91.83, QED 0.47