lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: AAJFUPPGIOEABR-XWCQLPRDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1996.4
Compound (SMILES): Brc1nn(-c2ccc3ncccc3c2)c2nc(N[C@@H]3CC[C@@H](c4ncc[nH]4)C3)ncc12
InChIKey: MAEKFAHNWPAWRK-HUUCEWRRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.35, ALogP 4.6, HBA 7, HBD 2, PSA 97.2, QED 0.39
Compound (SMILES): C=C(CO)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PYMPFVLMNCPYQB-MQXQNARFSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide binding to human NTCP in HEK293 cells preincubated for 5 mins followed by substrate addition and measured after 10 mins using by microplate scintillation counter analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.8, ALogP 7.11, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: CMKHQKYAIADDSU-PKNBQFBNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by spectrophotometer analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 541.54, ALogP 3.56, HBA 6, HBD 1, PSA 129.51, QED 0.23
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1ccc(Cl)cc1N3
InChIKey: HGPDRJPVYNVHBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Ic1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1
InChIKey: UGZASRPZTFYHQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5HT2B expressed in human HEK293 cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.34, ALogP 6.51, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN4CCOCC4)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: MQZRJXHOWGEEOE-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.61, ALogP 4.94, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: LBUBOVDIVJKNAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.49, ALogP 5.62, HBA 7, HBD 2, PSA 120.64, QED 0.42
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(Cl)cccc3N2)c(C)c1
InChIKey: YWXAKPOHVSEBCL-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 286.76, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCCN(CCCC)c1ccc2cc(/C=C/c3c[n+](C)cc4ccccc34)ccc2c1.[I-]
InChIKey: XCNOOROLGCVDKV-GVYCEHEKSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) fibrils
Measurement: Kd = 97900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 423.62, ALogP 7.39, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): Cc1cnc(Nc2cccc(C(=O)NC3CCCNC3)c2)nc1NCc1cccc(F)c1
InChIKey: QPBJXAAAPIUOJP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.52, ALogP 3.76, HBA 6, HBD 4, PSA 90.97, QED 0.45
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccncc5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: GOUWLWVICWNDMQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 257.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 570.1, ALogP 4, HBA 9, HBD 2, PSA 115.09, QED 0.3
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N2)n1
InChIKey: IWBMTMOXRFICLO-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.47, ALogP 2.28, HBA 7, HBD 3, PSA 148.69, QED 0.61
Compound (SMILES): O=C(CNc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: HVAPSGDEGXCRKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 46470 nM (pChEMBL 4.329999923706055)
Descriptors: MW 614.51, ALogP 7.51, HBA 8, HBD 3, PSA 114.2, QED 0.15
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: FJDRIIZKOJAMPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.89, ALogP 3.88, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CC(C)Oc1cc(C#N)ccc1Nc1ncnc2ccn(C)c12
InChIKey: FOQNSWUDBARUFL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.36, ALogP 3.37, HBA 6, HBD 1, PSA 75.76, QED 0.8
Compound (SMILES): CCN(c1cc(-c2ccc(CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: VTFRXQGXNWEXEV-RWYGWLOXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 29810 nM (pChEMBL 4.53000020980835)
Descriptors: MW 885.53, ALogP 8.72, HBA 10, HBD 3, PSA 146.6, QED 0.11
Compound (SMILES): Cc1c(CCSCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: QGSXSICJBHJXJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 4.12, HBA 5, HBD 1, PSA 59.3, QED 0.56
Compound (SMILES): NCCCc1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: NEZWQTPIFLCMQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.56, ALogP 3.96, HBA 8, HBD 3, PSA 136.88, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C(C)C)CC4)ccn3c2CN2CCOCC2)c(OC)c1
InChIKey: IMPSBXPZQTZDBB-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.63, ALogP 3.38, HBA 8, HBD 0, PSA 54.71, QED 0.51
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cnc5ccccc5n4)CC3)c2[nH]1
InChIKey: YNLFKAHBQKICHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 360.42, ALogP 2.12, HBA 5, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): CC1C(c2ccc(N3CCOC3=O)cc2)=NN(C(=O)c2ccc(Br)cc2)C1c1ccccc1
InChIKey: BOOBWYAYDWCYRQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 504.38, ALogP 5.64, HBA 4, HBD 0, PSA 62.21, QED 0.46
Compound (SMILES): CN1CCCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: RHMYVCZSMOIFAS-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.54, ALogP 5.47, HBA 8, HBD 1, PSA 94.92, QED 0.37
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)cn4)CC3)cc2[nH]c1=O
InChIKey: NFVDWUAJZMYDKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccncc2)CC1
InChIKey: WHHBPRCBDKOCSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 350.38, ALogP 1.03, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](C(=O)NC(C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1
InChIKey: HIGHHQGDTOZNED-FGYKNJOZSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 673.74, ALogP 5.91, HBA 9, HBD 2, PSA 149.57, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OPVSQJNPLWLKDU-PUKDPEDVSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 48660 nM (pChEMBL 4.309999942779541)
Descriptors: MW 631.71, ALogP 5.34, HBA 8, HBD 3, PSA 143.5, QED 0.3
Compound (SMILES): Cn1ccnc1CN1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3F)nnn12
InChIKey: DVUXAOANTGIHEF-GDBMZVCRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.39, ALogP 1.77, HBA 7, HBD 0, PSA 61, QED 0.72
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CNc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: KPYPTEAAFNYLBL-JVWAILMASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) expressed in baculovirus incubated for 10 mins by europium-labeled antiphosphotyrosine/enhancement solution based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.55, ALogP 5.35, HBA 5, HBD 2, PSA 66.38, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: NBUHUJNHILRCAK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressing in human HEK293 cell membranes under dark condition by radioligand based competition binding assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.47, ALogP 3.44, HBA 9, HBD 1, PSA 131.16, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIKey: FZPJYIIJUFGDEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.52, ALogP 1.63, HBA 6, HBD 1, PSA 95.5, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1C1=C(c2ccc(CC3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.Cl
InChIKey: VJGPDWLTBIWJPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor alpha degradation in human MCF7 cells incubated for 4 hrs by Alexa-488 dye based in-cell western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 518.07, ALogP 7.48, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIKey: UEZIPJPABXSKCS-RUZDIDTESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 575, ALogP 5.19, HBA 9, HBD 1, PSA 126.69, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LVYIYYGXSDQMMQ-NUMDGUEPSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) by SPR analysis
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1765.07
Compound (SMILES): CS(=O)(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: WYCCWOMXNFAYQP-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 336.42, ALogP 1.52, HBA 5, HBD 1, PSA 88.18, QED 0.89
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3ccncc3)nc3c2cnn3C(C)C)c(C)c1F
InChIKey: LGVTYHNKQRPTBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 4647 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.48, ALogP 3.45, HBA 6, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: OEOMRDPSXDKZNH-VCZQVZGSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1018.75
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc(Cl)c1
InChIKey: JPOHYLPUZPVSBC-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1033.58
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PDVGHNLYEORSTH-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1104.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: NTLOUJULONJFMR-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.39, ALogP 3.26, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc1
InChIKey: FLLBWNKVJUZVQT-RSAXXLAASA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.4, ALogP 0.8, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: NPFAUGYEWVKESQ-AQRCPPRCSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to GID4 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 789.96, ALogP -1.82, HBA 11, HBD 12, PSA 285.97, QED 0.04
Compound (SMILES): COc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O
InChIKey: NPUWDJQZPQKPAA-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 5796 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccsc2)n1
InChIKey: UEULTOGEXFWTLK-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.34, ALogP 2.89, HBA 6, HBD 2, PSA 93.79, QED 0.42
Compound (SMILES): Fc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: DFUVXGRKRJJWCN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 262.29, ALogP 4.52, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(Sc3cccc(OC)c3)c[nH]c2n1
InChIKey: IZHPZALXILXALJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.51, ALogP 5.59, HBA 5, HBD 3, PSA 79.04, QED 0.34
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CF)C(=N)N3)c2)cn1
InChIKey: DDJPZDFVKYYYNV-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.47, ALogP 1.82, HBA 7, HBD 3, PSA 134.13, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1-c1cc(Cl)cc2cc(C(=O)N[C@H]3C[C@@H](O)C3)oc12
InChIKey: PVANEXPBWDHVOM-CALCHBBNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
Measurement: EC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 424.88, ALogP 4.67, HBA 5, HBD 2, PSA 95.49, QED 0.62
Compound (SMILES): CCN(CC)CCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: CSRQZSQHVQJVKH-LOSJGSFVSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 661.88, ALogP 7.59, HBA 8, HBD 0, PSA 99.21, QED 0.26
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DZOXHHUQYQUKJB-KHKKPXNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2055.4
Compound (SMILES): N#CC1CCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)COB3O)n1
InChIKey: ZQOKNSIYLYPMLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 351.18
Compound (SMILES): COc1ccccc1[SeH]
InChIKey: WPFQUBYKYUXKNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 187.1
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4ccccc43)CC2)cc1
InChIKey: LMHLQJPFNQJKMD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.6, ALogP 5.83, HBA 3, HBD 0, PSA 11.41, QED 0.33
Compound (SMILES): C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccn2)CCN1C(=O)C(=O)C1CC1
InChIKey: NHYRUWAZWACFJL-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 463.54, ALogP 1.29, HBA 6, HBD 1, PSA 116.33, QED 0.67
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: VVIOPSMXXVLJLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.55, ALogP 4.15, HBA 6, HBD 0, PSA 110.06, QED 0.48
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: FSBFERQGFVBNEJ-NOYKIMNZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside by fluorescence polarization analysis
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.87, ALogP 2.03, HBA 10, HBD 2, PSA 154.66, QED 0.33
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2cccs2)c2ccccc12)NCCCn1ccnc1
InChIKey: MXMWCTJAZQHXKE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.59, ALogP 3.67, HBA 7, HBD 1, PSA 85.99, QED 0.37
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2cc(Cl)ccn21
InChIKey: QQISVBCXYHRRPX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 324.56, ALogP 3.05, HBA 3, HBD 0, PSA 44.24, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: IUJZTEUCYTYWAY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.29, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)CC1)c1ccc(Cl)cc1.Cl
InChIKey: PLWWTXSONLTEJK-GMUIIQOCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.99, ALogP 1.95, HBA 7, HBD 2, PSA 93.7, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)C(c1n[nH]c2c1CCC2)N1Cc2ccccc2C1=O
InChIKey: VNCMBWDONILNBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.45, ALogP 2.69, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BACWTDCVYNWWBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 2.92, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GYQPZOSISUXOLW-FWOYJKSFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1940.38
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(N4CCn5nccc5C4)cc3)ncc2Cl)n[nH]1
InChIKey: QUDAVQIMXVMAON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.98, ALogP 4.93, HBA 9, HBD 3, PSA 112.47, QED 0.3
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MMZYGJCCLIZGBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.58, ALogP 3.09, HBA 6, HBD 3, PSA 89.18, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: GCUCOOOKZBTXKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.53, ALogP 4.68, HBA 5, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): CC(C)CC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]3OC(=O)CC(C)C)[C@H]12
InChIKey: OFEHNAGHZZIPIM-DSJARIJYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 69740 nM (pChEMBL 4.159999847412109)
Descriptors: MW 794.93, ALogP 5.67, HBA 14, HBD 1, PSA 196.49, QED 0.09
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCc2cccc(C(=O)[O-])c2)c2ccccc12.[Na+]
InChIKey: IKTPTZDYJOZHCN-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.47, ALogP 5.89, HBA 5, HBD 1, PSA 83.21, QED 0.4
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): O=C1OC(Cc2ccc(Cl)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: KRZIYEYLOLUPKE-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.81, ALogP 3.37, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4n[nH]c(C)n4)n3)cc2C1
InChIKey: XJQXZSJBGHTRBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.96, ALogP 4.62, HBA 7, HBD 3, PSA 111.72, QED 0.39
Compound (SMILES): CCCc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: PKMSGXKNNBJYJW-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 508.57, ALogP 3.52, HBA 9, HBD 0, PSA 92.93, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Oc2cnc3[nH]ccc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BGFACLXCJIGARU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 488.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.82, ALogP 6.67, HBA 3, HBD 3, PSA 79.04, QED 0.33
Compound (SMILES): C[N+](C)(CCOc1ccc(/C=C/c2ccccc2)cc1)C1CCCCC1.[I-]
InChIKey: YIJNJFYPKGUVPF-IERUDJENSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 350.53, ALogP 5.64, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NCc5ccccc5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIKey: YISZBDXVOHPRMW-WVZXCZDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using peptide YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 5 to 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 607.61, ALogP 2.33, HBA 11, HBD 4, PSA 166.15, QED 0.22
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCOCC4)cc3)c2)CC1
InChIKey: SILGKIHBEUNPKR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 604.72, ALogP 6.47, HBA 6, HBD 1, PSA 83.58, QED 0.29
Compound (SMILES): Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)n1
InChIKey: FRMRMICQRLBKQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding Assay: Lanth: For the binding assay, 4 ul 2×HPK1 and Eu-anti-GST antibody were added to each well of the assay plate using a Multidrop reagent dispenser. The solutions were incubated in a 23 C incubator for 1 h. To each well of the assay plate was added 4 ul 2× Tracer-222 using a Multidrop reagent dispenser. The solutions were again incubated in a 23 C incubator for 1 h. The results of the assay were read using an Envision plate reader with the following parameters: TR_FRET, 340ex/615 and 665em; 100 usec Delay; and 200 usec integration.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 319.37, ALogP 2.93, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.Cl
InChIKey: MGBVNDUTHSYBNT-LXSLMTMVSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 773.18, ALogP 9.11, HBA 10, HBD 3, PSA 154.25, QED 0.03
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(F)cc1F
InChIKey: LBBWYBIVLDSOSM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.49, ALogP 2.89, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: YYYBKJJQZFONFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 558.48, ALogP 4.02, HBA 7, HBD 1, PSA 112.12, QED 0.2
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)CCCc3ccccc3)ccc2NC1=O
InChIKey: WWRBRRKSNFUGAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.45, ALogP 3.04, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGSMZHDDHVZCIH-IADDZVCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ISWASSOYCZSSNY-NJCCJZKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.76, ALogP 5.56, HBA 5, HBD 1, PSA 81.34, QED 0.53
Compound (SMILES): O=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCCn5c(=O)cnc6ccc(F)cc65)CC[C@@H]43)nc2N1
InChIKey: PZXXERXLOKOADL-KNBMTAEXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 508.51, ALogP 2.19, HBA 9, HBD 2, PSA 127.68, QED 0.49
Compound (SMILES): N[C@H]1C[C@@H]1c1c(F)cccc1OCc1ccccc1
InChIKey: XBAFNPTXZHEJKJ-JSGCOSHPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 257.31, ALogP 3.22, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-RKDXNWHRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: ZAMFPEKDJVOEJW-GGEMBVPQSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 781.93, ALogP 6.71, HBA 8, HBD 4, PSA 186.31, QED 0.11
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(Br)c1
InChIKey: NCNLXOVUMYYQHZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.37, ALogP 3.58, HBA 5, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(Cl)cc2)n1
InChIKey: KTMYXXQWWSANLJ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 2734 nM (pChEMBL 5.559999942779541)
Descriptors: MW 238.63, ALogP 1.93, HBA 4, HBD 2, PSA 75.35, QED 0.84
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC(=O)c2ccccc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: CHNAPUBHXDSXOI-QXVSIQMFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 724.63, ALogP 7.85, HBA 5, HBD 4, PSA 116.76, QED 0.13