lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: YWVMUBXMAXBGMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.76, ALogP 6.28, HBA 5, HBD 1, PSA 66.37, QED 0.23
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)=O
InChIKey: OTEFEZRIUOWLMH-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 26.39 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.49, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.65
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIKey: JHZBGABHBYHHQJ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 595.61, ALogP 4.97, HBA 11, HBD 1, PSA 144.28, QED 0.24
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1
InChIKey: HOLKSORSINFXCU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.38, ALogP 2.45, HBA 5, HBD 2, PSA 89.59, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4nccs4)nc23)ccc1=O
InChIKey: QQYWBZGZWKOKDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human recombinant A2A adenosine receptor expressed in HeLa cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.36, ALogP 1.2, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1F
InChIKey: QJNYOQCRJJMAOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.57, ALogP 4.58, HBA 6, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(OC)c1
InChIKey: ZSQBZHSEKFHACX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.59, ALogP 1.61, HBA 7, HBD 1, PSA 97.41, QED 0.58
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(NCC5CC5)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: JBZXCVJMHBRIQH-PXOHRUDZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.54, ALogP 2.39, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: PWNZBAASKKTHKD-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 1: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.34, ALogP 2.59, HBA 6, HBD 1, PSA 91.56, QED 0.73
Compound (SMILES): CC(=O)N(C)[C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)C1
InChIKey: XHVWORJNXNUHPG-FGTMMUONSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.53, ALogP 3.21, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: IOIAUTHANNJTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.44, ALogP 5.79, HBA 3, HBD 1, PSA 43.26, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(/C=C/C(=O)O)cc1
InChIKey: QZSNOYWWSMIMDW-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.49, ALogP 6.53, HBA 4, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCC2
InChIKey: GGNSWSHWBNPNHR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.61, ALogP 4.52, HBA 5, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CCN(CC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: QQZUXIPREWBYRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.83, ALogP 4.86, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1CCCC1C
InChIKey: CKQCVWBSTGBKKE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.61, ALogP 1.87, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)NC3CCCCC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: MDPRXNGQKGGOGF-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.72, ALogP 5.13, HBA 5, HBD 2, PSA 91.64, QED 0.4
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCNCC3)[nH]c2n1
InChIKey: DURVPEAYOPCPRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (Trade mark), 2 mM dithiothreitol, pH 7.5] was used and adjusted at 4 μM substrate, 20 mM MgCl2 and 200 μm ATP to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the dephosphorylated BTK to 0.46 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 μL of the drug solution or a control solution (4% DMSO-assay buffer), 5 μL of the substrate mixture solution, and 10 μL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 2 hours, and then quenched by adding 60 μL of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 522.58, ALogP 4.4, HBA 7, HBD 4, PSA 121.85, QED 0.27
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: UPMMDWKICAXXHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 6746 nM (pChEMBL 5.170000076293945)
Descriptors: MW 560.75, ALogP 5.67, HBA 6, HBD 1, PSA 79.26, QED 0.25
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCCCC6)CC5)cc4)CC3)c2c1
InChIKey: BUJHZQAFBFGPSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2832 nM (pChEMBL 5.550000190734863)
Descriptors: MW 593.86, ALogP 7.44, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCCc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: RQZREBGUWYXWLE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 749.83, ALogP 6.32, HBA 12, HBD 1, PSA 146.73, QED 0.14
Compound (SMILES): CC(C)c1n[nH]c2nccc(-n3cnc(-c4cccnc4)c3)c12
InChIKey: YSZFOKSPOWYUHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90-alpha N-terminal domain assessed as change in enthalpy by measuring dissociation constant at 100 uM at 25 degC by isothermal titration calorimetry
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 304.36, ALogP 3.33, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C)CC2)CCCCC1)c1ccccc1
InChIKey: JHOUTKHANFQIQK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.52, ALogP 3.38, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: INPSGUFUHICSGX-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 196.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 479.59, ALogP 2.77, HBA 9, HBD 3, PSA 105.05, QED 0.48
Compound (SMILES): CCC(Cn1ccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: JQRCRQFMLHQPQB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 320.39, ALogP 4.21, HBA 4, HBD 2, PSA 58.28, QED 0.74
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: ZAZCXKUHBDUQPR-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Inhibition of mouse vanin-1
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 368.44, ALogP 1.87, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cc4c(cn3)OCCC4)ccc2F)[C@H]1F
InChIKey: LTQMLVAKQYOIKN-NHTJXEOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.5, ALogP 3.8, HBA 6, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): CNCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: IRKGQXHMYKLWGS-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.39, ALogP 1.95, HBA 5, HBD 2, PSA 75.5, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3CN)nc12
InChIKey: JKNUFTLFBIQEOQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 336.44, ALogP 2.87, HBA 6, HBD 3, PSA 102.74, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)COC3CCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: CDGNGVUMRVPJQG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.66, ALogP 3.31, HBA 6, HBD 1, PSA 92.08, QED 0.6
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DMYVADPKXVMAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 2.55, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): CC(C)Nc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: YWJWDUDJFCEAHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human Btk in human Raji cells assessed as PhosY223 measured after 30 mins by cellular HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.31, ALogP 2.13, HBA 4, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIKey: OMRCZUXUJTVDIM-ROUUACIJSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.56, ALogP 3.58, HBA 8, HBD 1, PSA 119.67, QED 0.62
Compound (SMILES): CCc1cc(NCCN(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)n3)cc2n1
InChIKey: NDBAKJFFGXQJAD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.58, ALogP 3.46, HBA 10, HBD 2, PSA 119.9, QED 0.32
Compound (SMILES): O=C(NCCO)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: KXJAITYXUIRBHQ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 333.35, ALogP 1.72, HBA 5, HBD 2, PSA 83.7, QED 0.44
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cccc(CN(C)C)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: FGZCLHINZBWLRN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.74, ALogP 4.69, HBA 7, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): Cc1c[nH]nc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: YCNCRJTXQCPWIF-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 480.49, ALogP 5.04, HBA 5, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): CNc1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: DXCQCQQVFIQCLH-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.47, ALogP 3.36, HBA 7, HBD 2, PSA 84.73, QED 0.65
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-ZZTFNPIZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion assay relative to control
Measurement: Ki = 294.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GHZYGSCCYQLHKJ-WOZUAGRISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.59, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: JPYUNASOLYOJCC-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 464.57, ALogP 1.67, HBA 9, HBD 2, PSA 104.26, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JMPBYHWIJHABFL-OXVZNCNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1521.8
Compound (SMILES): CN(CCO)c1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: RHARXRRWIJJDNO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 521.59, ALogP 3.35, HBA 11, HBD 2, PSA 133.03, QED 0.31
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCOCC4)C3)[nH]c12
InChIKey: JEABPUKFLIDJEN-CABCVRRESA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.45, ALogP 2.99, HBA 3, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: VAEWFQCITXBDBC-PEZBUJJGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.42, ALogP 5.96, HBA 6, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: JUHOFPRGVXWYBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): O=C(CCC(=O)N1CCc2ccccc21)OCC(F)F
InChIKey: ZBGADGOMZKMKIY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum 1 (unknown origin) expressed in HEK293 cells harbouring TCF/LEF luciferase reporter gene assessed as modulation of Wnt/beta-catenin signalling pathway preincubated with recombinant Wnt-3A for 1 hr followed by addition to reporter cell plate incubated overnight by luminescence based microplate reader analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.27, ALogP 2.16, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: WWEJTDIMOQEDOI-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.64, ALogP 2.08, HBA 6, HBD 1, PSA 107.1, QED 0.58
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2ccc3cccc(F)c3n2)c1
InChIKey: HYKQHZNSFPXBGH-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.46, ALogP 4, HBA 7, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIKey: CLEWFGBKGLPWLT-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.29, ALogP 4.07, HBA 3, HBD 2, PSA 68.69, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWGJKYEJBSBDL-UICZIBORSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1172.2
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cnsc3)cc12
InChIKey: LMCPTHXQJRIIJO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 258.31, ALogP 1.51, HBA 5, HBD 2, PSA 84.66, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: QADDVLGUGQIQSK-MLLHWJJZSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Binding affinity towards GLP-2 receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3344.83
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(F)cc1
InChIKey: BQPVWJGTRGSJEM-VXLYETTFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 422.44, ALogP 4.32, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCC(F)F)C3)cc2oc1=O
InChIKey: KUHCABBCAHJPQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.45, ALogP 4.55, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccc(F)c3F)[nH]c2n1
InChIKey: BEGUUMOKKGMCFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.26, ALogP 2.67, HBA 4, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1
InChIKey: BLLYDXOGWVQJBD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 536.64, ALogP 3.94, HBA 9, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3cnc5c(c3)OCCO5)C4)cccc2s1
InChIKey: BEABEBZOCUAAFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.59, ALogP 1.65, HBA 9, HBD 1, PSA 122.16, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(Cl)c1
InChIKey: LYHGCXADSYJYPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 306.76, ALogP 3.92, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cn1cc(Nc2ncc3cccc(OC4CCNCC4)c3n2)cn1
InChIKey: YSFKXOKSGISVTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.39, ALogP 2.24, HBA 7, HBD 2, PSA 76.89, QED 0.77
Compound (SMILES): Oc1cccc(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1
InChIKey: RHRPEZRIYKIIFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 437.03, ALogP 7.47, HBA 3, HBD 2, PSA 45.15, QED 0.32
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N4CCC4)cc3)cc(OC(C)C)c2)n1)OCC
InChIKey: KCYXUDZLRCFLSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 606.64, ALogP 5.33, HBA 10, HBD 1, PSA 138.29, QED 0.24
Compound (SMILES): O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O)c1cc2ccccc2[nH]1
InChIKey: VOALUBYHXLQXRI-WEWMWRJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.58, ALogP 3.94, HBA 4, HBD 4, PSA 88.59, QED 0.41
Compound (SMILES): C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: SBNJYWNAFUZIRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 4.014 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.66, ALogP 4.59, HBA 9, HBD 3, PSA 99.58, QED 0.18
Compound (SMILES): COc1cc(N2CCCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: HVHGKNVNBUOQLH-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.53, ALogP 2.75, HBA 8, HBD 3, PSA 95.82, QED 0.55
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: CBDQLFAEDZMFED-DFXFOWLGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCNCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZWZBXYCUIUOCOO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 581.72, ALogP 2.86, HBA 9, HBD 3, PSA 136.63, QED 0.37
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BOSHROJUQKKPJB-WUXMJOGZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 515.57, ALogP 4.29, HBA 6, HBD 4, PSA 124.12, QED 0.14
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: OYUDYQMFVRHPIY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.56, ALogP 4.57, HBA 11, HBD 1, PSA 147, QED 0.29
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(O)c2)n1
InChIKey: MXEDVKWPVQFWSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 302.34, ALogP 3.43, HBA 5, HBD 2, PSA 81.83, QED 0.77
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC(C)(F)CC1
InChIKey: OYERXNJAVFMVLJ-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 571.62, ALogP 5.39, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: AVVCUBKDSASMOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.61, ALogP 4.22, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cnc(-c2ccc3cc[nH]c3c2)s1
InChIKey: RSVNFRRFTRLZNG-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 4.53, HBA 4, HBD 3, PSA 83.8, QED 0.37
Compound (SMILES): COC(=O)c1ccc(CCNC(=N)N/N=C/c2c[nH]c3c(C)cc(OC)cc23)cc1
InChIKey: OUFHJZDMKRBSGJ-LGJNPRDNSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.47, ALogP 2.96, HBA 5, HBD 4, PSA 111.59, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(N)=O
InChIKey: ISUSGGCFRFGSTB-FWEHEUNISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 681.8, ALogP -0.69, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cc3c(F)ccc(C)c3[nH]2)cc(N2CCC(N(C)C)CC2)c1
InChIKey: XVHXNJGDPXXSIT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.52, ALogP 4.71, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5ncccn5)cc4)CC3)c(F)cc2c1=O
InChIKey: IYXZPIBXDPHISI-QOSDPKFLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 592.61, ALogP 3.59, HBA 10, HBD 2, PSA 162.45, QED 0.29
Compound (SMILES): NCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BSJMRBFKESJTGO-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 1.69, HBA 5, HBD 2, PSA 89.49, QED 0.44
Compound (SMILES): CCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: FOHRUUBOCOTEHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 409.49, ALogP 3.5, HBA 6, HBD 1, PSA 86.35, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCNC/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FYCJWOKHMZXDCO-STOPEUEJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1490.78
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-n3ccnc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: LYQZRJRDOZDDJD-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 586.97, ALogP 4.92, HBA 10, HBD 4, PSA 159.56, QED 0.22
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: TXIZSRVUVVGWCN-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 492.47, ALogP 2.98, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2o1
InChIKey: JVLLOOJUXDLXDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.53, ALogP 1.78, HBA 8, HBD 1, PSA 122.41, QED 0.54
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIKey: PCIMAPRFESVGNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.73, ALogP 4.11, HBA 6, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BSIYUYVHXBWCGF-CYDBCKOSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.65, ALogP 4.57, HBA 8, HBD 4, PSA 122.11, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCO)c2)o1
InChIKey: YBHXMLDVPTWSAS-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD-L1 assessed as dissociation constant by micro-scale thermophoresis analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.48, ALogP 4.54, HBA 6, HBD 3, PSA 83.21, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2
InChIKey: QYDDQJVHZBTEMT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UVVNAPSOFKJDBJ-XKAFMRQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 1618.96
Compound (SMILES): Cc1nc(N2C[C@@H](c3ccc(C(N)=O)[nH]3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: RITIWIMNLXCFDP-GJZGRUSLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 430.51, ALogP 3.08, HBA 5, HBD 4, PSA 123.92, QED 0.39
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1
InChIKey: DDTIUWSUHLYLSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCS(=O)(=O)CC3)cc2F)N1CC(C)(C)F
InChIKey: OQOCZBHNNNNUOQ-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.41, QED 0.56