lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LEMPBGCFFWGHBZ-OPXMRZJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(Nma)-NH2 as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 6 hrs by fluorimeter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.02, ALogP 6.02, HBA 4, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(-c2ccccc2)s1)Cc1ccc(-c2ccccc2)s1)NO
InChIKey: BNXKHSOCCRLCBI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli BL21 (DE3) cells by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 504.72, ALogP 7.6, HBA 5, HBD 2, PSA 52.57, QED 0.11
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
InChIKey: REEKVEYVOMDHAS-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of E-4031 from hERG by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.55, ALogP 4.76, HBA 7, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIKey: XBFZSSVCJZBCFQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human NCI-H358 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 473.51, ALogP 3.85, HBA 6, HBD 2, PSA 118.48, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JSVQSOCCWRHOES-KKLWWLSJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 expressed in CHO cells using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated with enzyme for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence based analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1128.51
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: YJFPNKWMXKHGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 35.01 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.51, ALogP 1.67, HBA 9, HBD 1, PSA 154.55, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
InChIKey: CEGMXGCEQZMHBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.48, ALogP 2.3, HBA 7, HBD 2, PSA 108.8, QED 0.42
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C(C)C)C2)c1
InChIKey: RVZUBLMVVIWYLZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 491.58, ALogP 5.6, HBA 5, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WOCYSDBHUJLEPT-LVZFUZTISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 394.88, ALogP 1.95, HBA 5, HBD 2, PSA 99.23, QED 0.36
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): N#CNc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: RAWDFXAXTMRTEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.45, HBA 6, HBD 1, PSA 102.46, QED 0.52
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1
InChIKey: TZPUNPWJLMOANL-CQSZACIVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.55, ALogP 4, HBA 8, HBD 2, PSA 106.26, QED 0.45
Compound (SMILES): CC(C)c1c(-c2cnn(CCNC(=O)CCl)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: TUVMHEGGYLIJHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by Alphascreen assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.83, ALogP 1.24, HBA 7, HBD 2, PSA 120.87, QED 0.62
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(C)(=O)=O)c4)n3)cc2n1C(C)C
InChIKey: NIIMEGBHZANHEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR del (746 to 750) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.48, ALogP 2.53, HBA 10, HBD 1, PSA 120.48, QED 0.53
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: JBFWLYUTIKICBY-ROUUACIJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 528.56, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.38
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-KAYWLYCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): CN(C)[C@@H](CNC(=O)NC[C@H]1Cc2ccccc21)CC1CCCCC1
InChIKey: CVAGCOURADIXBK-RTBURBONSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4R (unknown origin) assessed as beta-arrestin recruitment
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 343.52, ALogP 3.53, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CN(C)CC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: NAQNNHXKZLRATI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 422.49, ALogP 3.72, HBA 4, HBD 2, PSA 46.94, QED 0.74
Compound (SMILES): O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC-8 (unknown origin)
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C/C=C/C(F)(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ZIJYDOFMALQXKA-BJMVGYQFSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Covalent inhibition of CDK12 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.61, ALogP 4.8, HBA 9, HBD 1, PSA 96.25, QED 0.33
Compound (SMILES): COCCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: ITTLOVMLDJLFJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.93, ALogP 3.37, HBA 6, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: DPLOYGIYFRQQBR-UHFFFAOYSA-N
Target: CTP synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U2N0
Assay: Inhibition of rat CTPS2 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.57, ALogP 4.03, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C(C#N)=C/c5ccccc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: MCGRCAVMPSXODJ-XIEYBQDHSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Covalent inhibition of CDK12 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.7, ALogP 4.81, HBA 10, HBD 1, PSA 137.11, QED 0.18
Compound (SMILES): CCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: MHKJNNRTQJGJPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 75.22 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.56, ALogP 2.45, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)(F)F)CC1
InChIKey: OMKAVXZZBVVUSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 463.51, ALogP 5.81, HBA 5, HBD 1, PSA 44.29, QED 0.41
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIKey: RGKSOFASRNLNSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: RBGNHCYGFBRIRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Enzymatic 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.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 268.28, ALogP 2.41, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)Cn2nnnc2N1C
InChIKey: BMPACYNXUBMMCR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.51, ALogP 1.81, HBA 10, HBD 2, PSA 129.98, QED 0.46
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: GZIIELZICVUEPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 931.63, ALogP 13.04, HBA 5, HBD 2, PSA 76.92, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C[Se]c2ccccc2)cc1
InChIKey: RSDVRTVGDAKOCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.36
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: RZVZIIULURBNHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: YUPFREUXJQYMPE-GMDQBBKYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 5108.73
Compound (SMILES): Oc1cccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: KJHPDBTYGMOOOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4R (unknown origin) by camp reporter assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: HZXKZCKONTXGPN-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 2 mM ATP by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.49, ALogP 4.96, HBA 5, HBD 2, PSA 104.69, QED 0.44
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(C(N)=O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: IRANDDJFXGLTGA-MZPPDMDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 493.74, ALogP 4.97, HBA 4, HBD 1, PSA 58.8, QED 0.54
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: YAMCSSMXRPDPSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-pentazocine from sigma 1 receptor in human MCF7 cells assessed as dissociation constant in presence of 2-(3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-5-methoxy-3,4-dihydroisoquinolin-1(2H)-one incubated for 120 mins by saturation binding assay
Measurement: Kd = 13.82 nM (pChEMBL 7.860000133514404)
Descriptors: MW 841.18, ALogP 11.94, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C(C)C)c(OC)c4)nn32)CC1
InChIKey: XQMGYYWEPWXCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 481.6, ALogP 3.57, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: XNVVTSSPSNFSCT-IBGZPJMESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin) by Z'LYTE assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.56, ALogP 4.83, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cc(C)cc2C(=O)NO)cc1
InChIKey: XZKOJHGCRNWYSW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 449.53, ALogP 1.78, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): CN(CC(=O)NCc1ccccc1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WNSAXKBODJJHCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as beta-arrestin recruitment preincubated for 10 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.44, ALogP 3.67, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: UDCAKLDMNJRQKW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A R110L mutant expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 6.11, HBA 5, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
InChIKey: HIWYRXWPCQHOSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Displacement of N-terminal FITC-labeled Ub from biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli incubated for 1 hr by fluorescence competition assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.91, ALogP 2.12, HBA 5, HBD 2, PSA 116.67, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIKey: LFAOBOWYZYMDBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal NanoLuc-fused full length lysed GSK3B (unknown origin) transfected in HEK293T cells incubated for 2 hrs in presence of tracer K8 by NanoBRET assay
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 287.33, ALogP 1.27, HBA 6, HBD 4, PSA 107.62, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
InChIKey: AIGSGJXYLHDMBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P13Kbeta (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.55, ALogP 1.65, HBA 11, HBD 3, PSA 157.48, QED 0.34
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CC(O)C4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: CWZYHYDTJZNWHW-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length human ALDH1A2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.27, HBA 6, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: OYNBEDDKSIPEQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GNPNHJBMXRSFCP-LQPPUZIUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 preincubated for 30 mins followed by LDLR addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1483.87
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: BQIQXEUZWUATST-GNAFDRTKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane measured after 45 mins by topcount scintillation counting method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: VTTDYXLYODLROC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.49, ALogP 5.49, HBA 5, HBD 2, PSA 86.17, QED 0.41
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: OODPPJDFRMJIDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc(F)c3)C4=O)nn2)cc1
InChIKey: ZNBGSCKJUKPSDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 19.72 nM (pChEMBL 7.710000038146973)
Descriptors: MW 521.49, ALogP 2.21, HBA 9, HBD 1, PSA 154.55, QED 0.3
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)O)c2C#N)cc1
InChIKey: BHGICTOJXFKNKP-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.51, ALogP 5.51, HBA 6, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
InChIKey: LRKSTCBIGUUOED-DCHMLSIZSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: EC50 = 166.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 397.5, ALogP 3.28, HBA 4, HBD 1, PSA 63.56, QED 0.36
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LEMPBGCFFWGHBZ-OPXMRZJTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(Nma)-NH2 as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 6 hrs by fluorimeter analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.02, ALogP 6.02, HBA 4, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIKey: XBFZSSVCJZBCFQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human NCI-H441 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.51, ALogP 3.85, HBA 6, HBD 2, PSA 118.48, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JSVQSOCCWRHOES-KKLWWLSJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10 expressed in baculovorus-infected Sf21 cells using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured every 10 secs for 15 mins by fluorescence based analysis
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1128.51
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: YJFPNKWMXKHGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 33.46 nM (pChEMBL 7.46999979019165)
Descriptors: MW 483.51, ALogP 1.67, HBA 9, HBD 1, PSA 154.55, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
InChIKey: CEGMXGCEQZMHBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.48, ALogP 2.3, HBA 7, HBD 2, PSA 108.8, QED 0.42
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C(C)C)C2)c1
InChIKey: RVZUBLMVVIWYLZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.58, ALogP 5.6, HBA 5, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1
InChIKey: TZPUNPWJLMOANL-CQSZACIVSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of PRKAA1 (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.55, ALogP 4, HBA 8, HBD 2, PSA 106.26, QED 0.45
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(C)(=O)=O)c4)n3)cc2n1C(C)C
InChIKey: NIIMEGBHZANHEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 412.48, ALogP 2.53, HBA 10, HBD 1, PSA 120.48, QED 0.53
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: JBFWLYUTIKICBY-ROUUACIJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 528.56, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.38
Compound (SMILES): CN(C)CC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: NAQNNHXKZLRATI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 267.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.49, ALogP 3.72, HBA 4, HBD 2, PSA 46.94, QED 0.74
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: DPLOYGIYFRQQBR-UHFFFAOYSA-N
Target: CTP synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P70303
Assay: Inhibition of mouse CTPS2 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 442.57, ALogP 4.03, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: MHKJNNRTQJGJPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 44.15 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.56, ALogP 2.45, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: RBGNHCYGFBRIRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Enzymatic 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 < 100 nM (pChEMBL 7)
Descriptors: MW 268.28, ALogP 2.41, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)Cn2nnnc2N1C
InChIKey: BMPACYNXUBMMCR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pS1292 phosphorylation incubated for 2 hrs by MSD analysis
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.51, ALogP 1.81, HBA 10, HBD 2, PSA 129.98, QED 0.46
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: GZIIELZICVUEPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 931.63, ALogP 13.04, HBA 5, HBD 2, PSA 76.92, QED 0.06
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: HZXKZCKONTXGPN-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.49, ALogP 4.96, HBA 5, HBD 2, PSA 104.69, QED 0.44
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: YAMCSSMXRPDPSN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor in human MCF7 cells assessed as displacement of compound by measuring inhibition constant of DTG incubated for 120 mins by saturation binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 841.18, ALogP 11.94, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: XNVVTSSPSNFSCT-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 4.83, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: UDCAKLDMNJRQKW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A R110M mutant expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 6.11, HBA 5, HBD 1, PSA 106.47, QED 0.29