lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: IVLRAHPECPEXTN-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.61, ALogP 4.51, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COC(C)(C)[C@@H]1C[C@H]1C(=O)Nc1cc2cc(C3CCN([C@]4(C)COC[C@@H]4O)CC3)c(Cl)cc2cn1
InChIKey: BWNSVPQWVGAVHA-HQXRWGSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 502.06, ALogP 4.22, HBA 6, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cc1cc(C)n(CCSSCCn2nc(C)cc2C)n1
InChIKey: HQCURCJIEGMYHD-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.49, ALogP 3.39, HBA 6, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): O=C1Nc2ccc(NCc3c(F)cccc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: SYURNQNXGMEZCR-GDNBJRDFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: RSIWUODOHJGCRM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 463.59, ALogP 5.07, HBA 6, HBD 1, PSA 66.11, QED 0.46
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(C4CCCC4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: XHXOCJXYZXLDRI-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 0.5, HBA 9, HBD 4, PSA 138.76, QED 0.53
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(C(=O)O)cc2s1
InChIKey: MLYXMALTIGQLLF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.78, ALogP 4, HBA 5, HBD 4, PSA 111.55, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: LHEVQARANJPCFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.4, ALogP 3.07, HBA 8, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): O=c1ccc2ccc(COC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cc2o1
InChIKey: VKWSRUWNMWEHHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.28, ALogP 5.25, HBA 5, HBD 0, PSA 57.26, QED 0.4
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)Nc1ccc(O)cc1
InChIKey: LXSRCZCQWGUWFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.43, ALogP 4.48, HBA 4, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1cnn(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)c1
InChIKey: BGNKKPFXZFEZKK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.38, ALogP 1.48, HBA 6, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): Cn1ncc2c(NC3(C)CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: HATDTYJOSPDZLI-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.46, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CC(C)(CO)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: DJVJRNGBPQDBJO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 414.93, ALogP 3.47, HBA 7, HBD 3, PSA 79.18, QED 0.67
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)c(C)c1
InChIKey: RILDWXOQLWEXDG-IUXPMGMMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(Br)c2)o1
InChIKey: QQYUEOCJTFRHGG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 621.5, ALogP 4.84, HBA 10, HBD 3, PSA 155.12, QED 0.18
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(c2ccccc2)C(=O)C1
InChIKey: HUQDBDMQKROGGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 472.48, ALogP 2.37, HBA 5, HBD 1, PSA 95.48, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIKey: UBHRMCNTIWNKMH-SIKLNZKXSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 593.59, ALogP 4.9, HBA 5, HBD 4, PSA 136.04, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: DVFPZHIGALOAEH-QGZVFWFLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1076.47 nM (pChEMBL 5.96999979019165)
Descriptors: MW 556.09, ALogP 4.11, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: WDVRKVPNGSFWTB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 477.58, ALogP 3.95, HBA 5, HBD 2, PSA 66.73, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(Br)cc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: OYUFHCIUBHSKQX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 636.94, ALogP 6.23, HBA 9, HBD 4, PSA 134.67, QED 0.16
Compound (SMILES): [2H]C([2H])([2H])c1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-GUBGJCPWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha screen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HRNKXLATVXBONQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.42, ALogP 2.57, HBA 7, HBD 1, PSA 98.58, QED 0.62
Compound (SMILES): OC[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: GQHICRTXIJFNDS-XJKSGUPXSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.34, ALogP 6.14, HBA 3, HBD 1, PSA 46.26, QED 0.51
Compound (SMILES): NCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MEGNCLBXJMSXAB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.53, ALogP 1.89, HBA 5, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): O=C1CN(Cc2ccccc2)C(=O)C(Cc2cccc(O)c2I)N1
InChIKey: AKPYHERVTMOJST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.25, ALogP 2.07, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Cl)cc2)s1)NO
InChIKey: OYYRRTVDCDBRLF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 54.27 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.89, ALogP 3.65, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(CCCCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: CWUMYDYQSNEPDL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.58, ALogP 4.01, HBA 7, HBD 3, PSA 103.27, QED 0.24
Compound (SMILES): CC1(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)CC1
InChIKey: VENITOQSWPGNMQ-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 629.8, ALogP 3.33, HBA 6, HBD 3, PSA 120.08, QED 0.43
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@@H](c2cccc(Cl)c2Cl)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: RHJXGCAFKFZCLB-HNZCNSHZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 645.03, ALogP 7.95, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): Cc1cccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: KNMNZDRDINMSIK-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.59, ALogP 3.35, HBA 7, HBD 4, PSA 90.15, QED 0.44
Compound (SMILES): CC(C1CCCCC1)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: ADAAOWJCZJSQAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 506.58, ALogP 3.13, HBA 5, HBD 1, PSA 95.48, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1
InChIKey: JKWJZVDIZBVTCO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.59, ALogP 2.69, HBA 9, HBD 1, PSA 110.29, QED 0.38
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: YVQOKYZMVIZLET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 635.15, ALogP 5.79, HBA 4, HBD 2, PSA 129.58, QED 0.19
Compound (SMILES): O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: LSYKAZDUIZMLHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.38, ALogP 6.18, HBA 2, HBD 3, PSA 65.12, QED 0.43
Compound (SMILES): CC(C)CNC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: NEMFCPLWLXJXIB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 6714.29 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.05, ALogP 3, HBA 7, HBD 6, PSA 140.3, QED 0.18
Compound (SMILES): Nc1nnc(CCCCCCc2nnc(N)[se]2)[se]1
InChIKey: ITWVNCFILLOOBH-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.2
Compound (SMILES): O=C(NCc1ccccn1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MVWSNDOWPJFWMM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.58, ALogP 3.53, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(O)c2)cc1
InChIKey: YVSCFBMNNHSKHY-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.56, ALogP 1.97, HBA 5, HBD 4, PSA 124.6, QED 0.49
Compound (SMILES): COc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: NQXUFHZBTKYDQB-AQURJOKPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 > 90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 468.55, ALogP 5.8, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1cccc(OCCC(C)(C)O)c1
InChIKey: HVLSHBWTHXMKND-SJCDMKQGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 414.59, ALogP 4.89, HBA 4, HBD 3, PSA 69.92, QED 0.62
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
InChIKey: NJSBYJDACKEXSS-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 5.36, HBA 5, HBD 2, PSA 66.38, QED 0.41
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(Cl)c(O)c3)s2)c1=O
InChIKey: RJAJFEYLQCEHCJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.8, ALogP 2.08, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C(F)(F)I
InChIKey: GHGXSDVJGRMPNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.13, ALogP 2.57, HBA 5, HBD 1, PSA 67.77, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c2)cc1
InChIKey: XADHWMPKONEAES-HOTGVXAUSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 transfected in African green monkey COS-1 cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.38, ALogP 1.33, HBA 6, HBD 4, PSA 148.18, QED 0.5
Compound (SMILES): CCOC(=O)C(Cc1cnccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: MQVJJCKYRZLQFN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.46, ALogP 3.18, HBA 6, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JEXSOFPQDXJKCO-GOSISDBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.46, ALogP 2.82, HBA 7, HBD 1, PSA 95.34, QED 0.75
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NNC(=O)Nc1ccccc1
InChIKey: HVBOXOKXYDSIHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.48, ALogP 2.83, HBA 6, HBD 4, PSA 108.04, QED 0.51
Compound (SMILES): C=C1[C@@H]2[C@@H](OC(C)=O)OC=C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)[C@H]2CC/C(C)=C/C[C@H]1O
InChIKey: HZPBMZKVJYTDIC-YJMHAQLESA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96QT4
Assay: Inhibition of human TRPM7 transfected in Tet-inducible HEK293-T-REx cells assessed as inhibition of channel current in presence of 780 uM intracellular Mg2+ by whole cell patch clamp analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.57, ALogP 3.9, HBA 8, HBD 1, PSA 108.36, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: XQZSGOBAYDQIAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 137.54 nM (pChEMBL 6.860000133514404)
Descriptors: MW 442.95, ALogP 4.84, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCc1ccc(C(F)(F)F)cc1
InChIKey: MHCWCKVMCHDNKV-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.26, ALogP 3.11, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@H](C(N)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XDWBNVSRKJFXBF-JLRHDYOBSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP -1.24, HBA 11, HBD 4, PSA 187.64, QED 0.36
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc21
InChIKey: HBBPDNLIBIZZFL-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8698 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Cn1c(=O)ccn(Cc2ncc(-c3cccc(O)c3)s2)c1=O
InChIKey: GPDLFIQVHNOJNY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 315.35, ALogP 1.42, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOC3(c4ccccn4)CCOC4(CCCC4)C3)CC2)n1
InChIKey: VILSZFKXSYCHGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.6, ALogP 5.04, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CC(=O)N/N=C\c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIKey: SFTVHONZBVQLAK-UFFNXBFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.43, ALogP 3.53, HBA 6, HBD 3, PSA 119.51, QED 0.28
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JCZHWVONQTUZII-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 530.61, ALogP 3.9, HBA 8, HBD 1, PSA 106.78, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(N)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: ODTGXINNSNOMFG-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 432.63, ALogP 3.79, HBA 4, HBD 2, PSA 80.36, QED 0.73
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccccc3S(N)(=O)=O)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: IXHUCPVVPYRMGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(C3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: LQRWGLLYGJBSEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.55, ALogP 7.87, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): CCNc1cc2c(=O)n(CC(=O)Nc3ccc4nncn4c3)nc(C(C)C)n2n1
InChIKey: BIRHXGZSXMUDGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.43, ALogP 1.13, HBA 10, HBD 2, PSA 123.51, QED 0.5
Compound (SMILES): COCCNc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: NORQKSQEJGBQGQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.42, ALogP 1.53, HBA 8, HBD 3, PSA 102.91, QED 0.53
Compound (SMILES): O=C1c2nc3ccccc3c(=O)n2C2C=CC([N+](=O)O)=CC12
InChIKey: VHANRRAMCXJVLJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.26, ALogP 1.37, HBA 5, HBD 1, PSA 92.27, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cnc(OC3CCNCC3)cn2)c2ncccc2c1
InChIKey: CMWYFKYOUDIBBD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 363.42, ALogP 2.72, HBA 6, HBD 2, PSA 89.03, QED 0.74
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: HAJZMHJFOROAIK-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@@H](O)[C@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIKey: FZDYDDBXXVCRTR-YMRXKLBXSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.42, ALogP 1, HBA 8, HBD 2, PSA 118.51, QED 0.71
Compound (SMILES): CCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: XSNUQYQJULXZFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 387.17, ALogP 2.36, HBA 6, HBD 4, PSA 124.67, QED 0.28
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1ccnn1C.Cl
InChIKey: BZBZJRADBZILEV-NFJCIPKMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.52, ALogP 4.36, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: CSPJLYBIZHGIMW-GQLYJEGOSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.32, ALogP 3.2, HBA 4, HBD 3, PSA 93.35, QED 0.35
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4cc(F)cc(F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: LFAAXEJCOZHVLW-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 485.45, ALogP 0.63, HBA 10, HBD 4, PSA 153.34, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC[C@H]4CC[C@@H](O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MHYITYGETZOBDO-WEJIIORJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP -0.3, HBA 11, HBD 5, PSA 173.57, QED 0.33
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4ccc(I)c(F)c4)CO3)c2n1
InChIKey: QUDWUIDMIRCCRB-CABCVRRESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.33, ALogP 3.74, HBA 6, HBD 1, PSA 82.57, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSc4ccccc43)cc2)[C@H]1NC(C)=O
InChIKey: QKQJUYKNXGRHQU-DKRHUIDYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 523.7, ALogP 4.88, HBA 6, HBD 3, PSA 90.9, QED 0.41
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BPJZBJSKRCTGHO-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Antagonist activity at URP-activated RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma by BRET assay (Rvb = 7.33 +/- 0.10 No_unit)
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 679.87, ALogP 7.94, HBA 5, HBD 3, PSA 111.26, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1sccc1Cc1ccccc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: LBVNKYABASNBOL-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry analysis
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 557.48, ALogP 7.04, HBA 5, HBD 2, PSA 88.26, QED 0.22
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BZXDRURNUJWBEW-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: WRMAEJQLGNASMS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.67, ALogP 4.53, HBA 7, HBD 0, PSA 55.01, QED 0.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: YEMGKUJZEBAMPK-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.72, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccccc2)[nH]c2ccc(OC)cc12
InChIKey: XUEPCOYZPABNSW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Partial agonist activity at human melatonin MT1 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.16, HBA 4, HBD 3, PSA 83.58, QED 0.63
Compound (SMILES): N[C@@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: VPYZGXYQYYTKOV-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.77, ALogP 1.64, HBA 8, HBD 2, PSA 111.97, QED 0.68
Compound (SMILES): O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: PKIIMWVWMVSBBB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 566.43, ALogP 4.59, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCC3)C1
InChIKey: RHXZAHXCRFJYGK-FYZYNONXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 1758 nM (pChEMBL 5.75)
Descriptors: MW 427.55, ALogP 4.06, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-QQUTXWOLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: YAXGFAAKCUOWNM-GXHLCREISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.63, ALogP 4.33, HBA 7, HBD 3, PSA 104.71, QED 0.55