lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C(\C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ZHOWKHLSVSSENE-QDEBKDIKSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 246.28, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C/C=C(/C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ZHOWKHLSVSSENE-JYOAFUTRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 246.28, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C/C=C\C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: PGTJSAIUYORJJG-IHWYPQMZSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 232.25, ALogP 2.77, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C/C(C#Cc1ccc(CCC(=O)O)c(F)c1)=C/CO
InChIKey: JVYDPNBFCZQRAE-FLIBITNWSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.28, ALogP 2.13, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIKey: GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 457.85, ALogP 1.39, HBA 8, HBD 2, PSA 125.6, QED 0.58
Compound (SMILES): CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: YUHNXUAATAMVKD-PZJWPPBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.92, ALogP 2.35, HBA 9, HBD 1, PSA 131.67, QED 0.46
Compound (SMILES): CC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: BHJMELKTZVNNOP-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 499.89, ALogP 1.96, HBA 9, HBD 1, PSA 131.67, QED 0.49
Compound (SMILES): CCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: HJESERJRGZLQIY-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 527.94, ALogP 2.74, HBA 9, HBD 1, PSA 131.67, QED 0.42
Compound (SMILES): CCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: VWQSLTQANOVCAG-JTHBVZDNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 541.97, ALogP 3.13, HBA 9, HBD 1, PSA 131.67, QED 0.39
Compound (SMILES): Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: QFLGNZXBWIQDLQ-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed and purified to homogeneity. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (Millipore #12-379) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minute incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.91, ALogP 4.47, HBA 6, HBD 1, PSA 99.3, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1
InChIKey: CPMHHQADTDWUSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 453.54, ALogP 5.44, HBA 5, HBD 2, PSA 94.28, QED 0.37
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccsc1)(N1CCC[C@H](N)C1)C(=O)N2
InChIKey: REVXYXMYDPWVSB-LBOXEOMUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 in human MV4-11 cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.53, ALogP 3.64, HBA 6, HBD 2, PSA 84.39, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: DKGDSOBOFUOPQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay (BD1: amino acids K57-E168): Compound dilution series were prepared in DMSO via a 3-fold serial dilution from 2.5 mM to 42 nM. Compounds were then diluted 6:100 in assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) to yield 3× working solutions. Six microliters (μL) of the working solution was then transferred to white, low-volume assay plates (Costar #3673). A 1.5× assay mixture containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and the Alexa-647-conjugated probe molecule was also prepared. Twelve μL of this solution were added to the assay plate to reach a final volume of 18 μL. The final concentration of 1× assay buffer contains 2% DMSO, 50 μM-0.85 nM compound, 8 nM His-tagged bromodomain, 1 nM Europium-conjugated anti-His-tag antibody and 100 nM or 30 nM probe (for BDI or BDII, respectively). After a one-hour incubation at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 563.72, ALogP 4.83, HBA 8, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: KODRSHGSDLNFGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) by Alexa-647 conjugated probe based TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
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 His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: XRQXPDFUZRIANE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 after 20 mins by Alphascreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 0, PSA 83.19, QED 0.45
Compound (SMILES): CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
InChIKey: XVECNLUKQDKOST-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to CECR2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.69, ALogP 5.34, HBA 7, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CZNFQLDDPKKPMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 203.2, ALogP 1.18, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: XGBOARWPNSLLHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.33, ALogP 2.86, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
InChIKey: MWJQMQXBUJYTHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.64, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cn1cnc(-c2cc(-c3nnn[nH]3)ccn2)c1
InChIKey: JYEUQFOUZAUNTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 227.23, ALogP 0.66, HBA 6, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: SMXDPQZYSIFABV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): COC(=O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: CDSIWRGJSKHJRV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.29, HBA 6, HBD 0, PSA 66.24, QED 0.66
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 recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1
InChIKey: MAYCQAAYKTWJKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 357.34, ALogP 2.22, HBA 6, HBD 2, PSA 97.47, QED 0.67
Compound (SMILES): O=C(O)c1ccncc1NCC1CCCc2cc(Oc3ccccc3)ccc21
InChIKey: RUIDTLFWDJICDV-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 374.44, ALogP 5.1, HBA 4, HBD 2, PSA 71.45, QED 0.63
Compound (SMILES): O=C(O)c1ccncc1NCC12CC3CC(CC(C3)C1)C2
InChIKey: TUXVCHDESZTZON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): 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 rt for 30 min, 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 hr incubation at rt.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=C(O)c1ccncc1Nc1nn(C2CCCC2)c2ccc(F)cc12
InChIKey: LJHFNRZRNINLGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 340.36, ALogP 4.13, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): Cn1nc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: ZNABVSMDKOBVOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 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 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
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 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 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 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant N-terminal FLAG-tagged Tev-KDM4C (1 to 366 residues) (unknown origin) using K3K9me3 as substrate preincubated for 10 mins followed by substrate addition by rapid fire demethylase assay
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.45, ALogP 3.32, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(Nc3cc(Cl)ccc3O)nc2c1)N1CCOCC1
InChIKey: BFCHTJAXNSVMOE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A using H3K4me2 and ADHP substrate assessed as inhibition of resorufin formation by peroxidase coupled enzyme assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.87, ALogP 2.69, HBA 6, HBD 3, PSA 107.55, QED 0.57
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: Inhibition of KDM1A in human THP1 cells assessed as inhibition of CD11b expressing cells incubated for 4 days by DAPI staining based flow cytometry
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 369.47, ALogP 4.01, HBA 5, HBD 2, PSA 73.63, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl
InChIKey: UTUPQHXDVDJNQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by peroxidase coupled enzyme assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 435.91, ALogP 5.46, HBA 4, HBD 1, PSA 72.47, QED 0.38
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: Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization by bioluminescence assay
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
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: Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization by bioluminescence assay
Measurement: EC50 = 2.042 nM (pChEMBL 8.6899995803833)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant A1 receptor expressed in CHOA1 cell membranes incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.38, ALogP 3.87, HBA 6, HBD 1, PSA 69.29, QED 0.73
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3ccccc32)N1
InChIKey: CVPPUYGSPNIDQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
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: Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.4, ALogP 3.61, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): CCCCCc1cc(C(=O)N[C@H]2COc3ccccc3NC2=O)n[nH]1
InChIKey: KSXXLKPPWYRQCT-HNNXBMFYSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 342.4, ALogP 2.27, HBA 4, HBD 3, PSA 96.11, QED 0.7
Compound (SMILES): O=C(N[C@@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: HMBAEAQKWTXBHE-QGZVFWFLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 2.39, HBA 5, HBD 2, PSA 93.46, QED 0.74
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: Binding affinity to mouse RIP1 (1 to 378 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization 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 human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
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), 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 376.42, ALogP 2.45, HBA 5, HBD 2, PSA 87.47, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CCc2ccccc21
InChIKey: QIFUAERRNRWOHL-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of Flag-tagged human RIP1 (1 to 324 residues) after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 375.43, ALogP 2.97, HBA 4, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: GNVWJABJQSHDON-YDAXCOIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 744.93, ALogP 6.73, HBA 6, HBD 3, PSA 133.91, QED 0.09
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: ADAKEJQIRIAPEC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 673.58, ALogP 6.53, HBA 8, HBD 3, PSA 156.52, QED 0.14
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 by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
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 by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 1404 nM (pChEMBL 5.849999904632568)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 9069 nM (pChEMBL 5.039999961853027)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 4467 nM (pChEMBL 5.349999904632568)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) after 1.5 hrs by FPA assay
Measurement: Ki = 997 nM (pChEMBL 6)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
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 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed in baculovirus preincubated for 15 mins followed by addition of cold ATP/gamma32P-ATP measured after 20 mins in presence of MgCl2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.59, ALogP 4.62, HBA 7, HBD 3, PSA 117.62, QED 0.45
Compound (SMILES): CN1Cc2cc(O)ccc2N(C)C1c1c(Cl)cccc1Cl
InChIKey: BMOGOJGTAVLCMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.22, ALogP 4.28, HBA 3, HBD 1, PSA 26.71, QED 0.85
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: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]23 from PSMA in human LNCAP cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 918.91, ALogP 1.08, HBA 20, HBD 6, PSA 355.89, QED 0.03
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@H](NC2CC2)CC1
InChIKey: SHEWZWKNEYRLAO-MXVIHJGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 614.22, ALogP 6.16, HBA 10, HBD 3, PSA 123.06, QED 0.23
Compound (SMILES): CCN(CC)[C@H]1CC[C@@H](c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: WSOBXSNTAZSKJF-SZPZYZBQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 630.26, ALogP 6.75, HBA 10, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: WSOBXSNTAZSKJF-HZCBDIJESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 630.26, ALogP 6.75, HBA 10, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](c3cc(OC4CC4)c(Nc4ncc(Cl)c(Nc5cn(C)nc5S(=O)(=O)C(C)C)n4)cc3C)CC2)CC1
InChIKey: FNHUSQPNRSRGMK-RQNOJGIXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 685.29, ALogP 5.57, HBA 11, HBD 2, PSA 134.58, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
InChIKey: PFLWFNPSIVNWBO-WGSAOQKQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 652.24, ALogP 4.96, HBA 11, HBD 3, PSA 157.2, QED 0.26
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 mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 628.94, ALogP 8.71, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(Cl)c1
InChIKey: URJRCICJSDOPRN-OKILXGFUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(Cl)c1
InChIKey: URJRCICJSDOPRN-ZIAGYGMSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)c(Cl)c1
InChIKey: RTENVCBFDRQMCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.8, ALogP 4.44, HBA 4, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1
InChIKey: IWJRDPWZVOOBCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.79, ALogP 4.75, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1
InChIKey: DPNKKEVPAFIVKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.8, ALogP 4.65, HBA 3, HBD 1, PSA 62.55, QED 0.73