lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CRVXLQKAPLCTCE-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 588.72, ALogP 6.95, HBA 5, HBD 1, PSA 54.82, QED 0.23
Compound (SMILES): CNC(=O)c1cccn(Cc2ccccc2)c1=O
InChIKey: FPNFBPWMDHIOEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIKey: ZTLZATIRMPQDDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): CNCCCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n(C(C)c2ccccn2)c(=O)n1C
InChIKey: UHXICNQEYQYKEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 4.15, HBA 9, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4ccc(O)cc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: WRSQALMYGAXWHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer binding based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 534.02, ALogP 5.56, HBA 6, HBD 2, PSA 82.76, QED 0.3
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2c(F)cccn12
InChIKey: FGEAKGKYBVSAPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.52, ALogP 2.85, HBA 8, HBD 0, PSA 58.67, QED 0.44
Compound (SMILES): CC(C)N1CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CC1
InChIKey: ICGCUTWXDZTTCO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.65, ALogP 4.97, HBA 9, HBD 1, PSA 80.57, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIKey: IPMKACLQKVBVRU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JOYSLHNWDIQPJZ-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.33, ALogP 1.39, HBA 6, HBD 4, PSA 127.15, QED 0.38
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCCCC1
InChIKey: WDBVNQIUPILMLV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.4, HBA 6, HBD 2, PSA 102.68, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(COc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)nn1
InChIKey: FRINERHVUNJDNZ-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 580.99, ALogP 2.46, HBA 13, HBD 2, PSA 166.71, QED 0.26
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1)c1noc2c1CCCC2
InChIKey: NHZOXLBODXISMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.43, ALogP 3.55, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): Cc1c(CC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12
InChIKey: XVCCCGLFCYIGHL-SANMLTNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured after 20 mins by gel-based assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 559.62, ALogP 6.01, HBA 6, HBD 2, PSA 109.75, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCN(C)CC3)nc12
InChIKey: NNUYEYWSYDPUIJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.47, ALogP 3.29, HBA 5, HBD 0, PSA 43.06, QED 0.71
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: IKYDYHTYCMZFSI-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Autotaxin LPC Cascade Assay: The efficacy of the Examples described herein, as inhibitors of ATX are demonstrated and confirmed by pharmacological in vitro assays. The following assays and their respective methods are carried out with the compounds according to the present invention. Activity possessed by the compounds may be demonstrated in vivo. Those skilled in the art will appreciate that a variety of assay formats may be used to determine the activity of the compounds of this invention.Autotaxin LPC Cascade Assay:Assay Buffer:100 mM Tris-HCl, pH=9500 mM NaCl5 mM MgCl25 mM CaCl20.05% Triton X 100Reagents:Enzyme Source Stock conc Working conc. Final conc. Autotaxin X-Chem 4.6 μM 20 nM 5 nM LPC Sigma L5254 8 mM in assay buffer 400 μM 100 μM Choline Oxidase Sigma C5896 50 U/mL in water 0.8 U/mL 0.1 U/mL HRP Sigma P8375 1000 U/mL in water 8 U/mL 1 U/mL Ampliflu Red Sigma 90101 100 mM in DMSO 400 μM 50 μM.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.02, ALogP 4.45, HBA 5, HBD 2, PSA 118.71, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CNCC(F)(F)C3)nc12
InChIKey: LXEJRJAGCWCVIJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.42, ALogP 3.19, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): COC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1
InChIKey: YMPJBKLLEMBQMA-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.49, ALogP 5.14, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): CCn1c(-c2ccc(C#N)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JRBLMJFHEDGSCP-DYTRJAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.49, ALogP 2.99, HBA 6, HBD 1, PSA 101.24, QED 0.75
Compound (SMILES): COc1cccc(Nc2ccccc2C(=O)O)c1-c1ccccc1
InChIKey: UEWOSCXBXTWSBU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.36, ALogP 4.8, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCc2ccccc2)cc1
InChIKey: ZFWJZSVWDAXDPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.3, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1(C)SCC(CN2CCN(Cc3ccccc3)CC2)S1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: ZWKWHWQLAROLPL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 322.54, ALogP 3.39, HBA 4, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)c1
InChIKey: FNDFGNMCQOJEDG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: YCTWVOJHPYUVON-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.25, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cccnc2)ncc1Cl
InChIKey: ZXKIYROXQGLAMR-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCN(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)NO)cc1
InChIKey: BNRIUARBTBAOTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Oc1ccccc1-c1csc(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)n1
InChIKey: RJQGUDGACCVZHO-MZJWZYIUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.51, ALogP 6.86, HBA 5, HBD 2, PSA 57.51, QED 0.19
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4nccs4)c(C)nc23)C1
InChIKey: MOVIJXGVJTVNAV-CYBMUJFWSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.46, ALogP 2.18, HBA 7, HBD 1, PSA 75.42, QED 0.78
Compound (SMILES): Nc1cccc(C(O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: JBXSUIUQLMJZMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 354.43, ALogP 2.66, HBA 4, HBD 3, PSA 106.41, QED 0.63
Compound (SMILES): Oc1ccc(P(=[Se])(c2ccccc2)c2ccccc2)cc1
InChIKey: WPRTUVBKGRAHMM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-fused ERbeta expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.25
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: GVMJDLKGZYANBE-LNHOJHAFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.49, ALogP 4.69, HBA 5, HBD 0, PSA 79.53, QED 0.62
Compound (SMILES): CON(C)C(=O)[C@H]1CC2=C(CCCC2(C)C)C[C@@H]1c1ccccc1
InChIKey: OYAZTYLQOQBWQM-MSOLQXFVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 327.47, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIKey: BTYCWDQBPUJMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 288.37, ALogP 2.21, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC#N)C4)C3)nc21
InChIKey: IXEUIMZVQATPKI-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509.45, ALogP 4.68, HBA 8, HBD 0, PSA 97.66, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2C3CCC2CC3)c(Cl)c1Cl)C(F)(F)F
InChIKey: ULGQKJZFNOWUAH-HIFPTAJRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 643.54, ALogP 4.61, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)c(Cl)c1
InChIKey: SPZFHDGEKBUECT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.88, ALogP 8.24, HBA 5, HBD 2, PSA 84.59, QED 0.2
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4cccnc4)cc3c2=O)c1
InChIKey: UILWXZATKSXREE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 3475 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.42, ALogP 3.58, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIKey: ZEMJUJNMCGYHGO-MUUNZHRXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant full length EP300 (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.55, ALogP 5.2, HBA 5, HBD 2, PSA 86.5, QED 0.31
Compound (SMILES): CN1CCc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: DBMHKZBFBXKEKU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 523.64, ALogP 4.7, HBA 7, HBD 3, PSA 108.06, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2OC)cc(OC)c1OC
InChIKey: JUUJZKITOSRZND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.52, ALogP 3.86, HBA 7, HBD 1, PSA 65.08, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)C(O)CCc1ccc(Cl)cc1
InChIKey: AWQGJEVAGAQGEL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.82, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): C#CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IPSUZAWLWZPFLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 236.32, ALogP 3.16, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(Cl)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: TUYZTCVXZJVQSJ-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2 expressed in baculovirus infected insect cells using luciferin-1A2 as substrate preincubated with enzyme-substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.84, ALogP 3.3, HBA 6, HBD 3, PSA 108.23, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)ncc1Cl
InChIKey: PQTGAAIDDFNDPD-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 396.88, ALogP 4.16, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(Cn5cnccc5=O)sc34)c2O1)N1CCNCC1
InChIKey: SFXAEXHJQAFFCR-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508, ALogP 2.96, HBA 8, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YXOGIYRHKPJBHA-UNHORJANSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1040.2
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC(=O)c2ccccc2)n1
InChIKey: JTDKLSIWEKINCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.47, ALogP 4.46, HBA 6, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: SZDDZBVLLIRYFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.73, ALogP 6.94, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NKKWRWVCPQIRKR-GVDBMIGSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(N)=O
InChIKey: TYUDOPVEMCACJG-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 967.15, ALogP -2.87, HBA 12, HBD 18, PSA 443.85, QED 0.02
Compound (SMILES): Cc1cc([S+](C)[O-])c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: BTXLYXKGVHWKCE-RMMAMLODSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 > 304 nM (pChEMBL 6.517000198364258)
Descriptors: MW 550.65, ALogP 4.45, HBA 5, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccco2)C1
InChIKey: FTZQFUVNCMYZHL-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 241.33, ALogP 3.37, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): O=C(NC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: CUFBKSWMOJCBKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 357.36, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCOC(=O)C(F)(F)C(O)CCc1ccccc1
InChIKey: UDJGURMROHPTIB-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): C[C@@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: UTZQQYRSTGZNIH-OLZOCXBDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 179 nM (pChEMBL 6.75)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2F)c1=O
InChIKey: KPFRBZATRPWYSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.36, ALogP 1.29, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: WICPQPFMJZZNCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241383 from human A2AR expressed in CHO cells by competitive binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 556.67, ALogP 2.02, HBA 11, HBD 4, PSA 182.36, QED 0.24
Compound (SMILES): CCN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: NRRPTUSBUXMISU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.85, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: BOLHPHFIRKJXMT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 622.21, ALogP 3.85, HBA 10, HBD 1, PSA 104.31, QED 0.36
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)nc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: BRSZXJLRINXERP-SNYZSRNZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 502.62, ALogP 4.02, HBA 5, HBD 5, PSA 142.22, QED 0.14
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIKey: ZBRBBDJXHBEGHX-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.5, ALogP 3.94, HBA 7, HBD 1, PSA 94.82, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1C
InChIKey: MKOMUKJUMGJJEX-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.48, ALogP 4.17, HBA 8, HBD 0, PSA 87.97, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1
InChIKey: ZJQILEZGHUJAIA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 497.6, ALogP 4.22, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): CC[C@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C
InChIKey: QSSFMHWXECOYDW-JTSJOTPCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 1, PSA 88.32, QED 0.29
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCl)c(=O)c2cc1F
InChIKey: WTSYRNAZXPASJF-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of protein interaction with 5'-biotin-labeled forked DNA measured after 1 hr by ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 499.07, ALogP 6.21, HBA 5, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: ZDPDSOSJYHXBSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 322.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.77, ALogP 8.36, HBA 3, HBD 1, PSA 47.56, QED 0.18
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: OWHASZQTEFAUJC-GJRPNUFSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Substrate activity at OATP1B1 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1045.2
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCCC(C(=O)O)C3)cc1c2=O
InChIKey: SPABJWKOIWCDAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 407.4, ALogP 2.37, HBA 6, HBD 1, PSA 92.5, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2COC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: CJCNOTJDZIWTHH-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 433.45, ALogP 2.47, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): CC(C)C(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: QTHYJPJCJGLSOU-NVFCPKKYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 624.81, ALogP 2.51, HBA 10, HBD 3, PSA 158.18, QED 0.19
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6ccc[nH]6)n5[B-]4(F)F)C=C3)cc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: RFNMAFLNVMGRSW-JLHYYAGUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 841.74
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4(C(F)(F)F)CC4)CC3)n2n1)C1CC1
InChIKey: LKFRLRZKCXCSBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 419.41, ALogP 3.04, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ASQAOBCEFQHITK-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.6, ALogP 0.36, HBA 7, HBD 3, PSA 140.39, QED 0.41
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccccc1
InChIKey: AVFXAMHRFSTYGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 372.43, ALogP 2.95, HBA 5, HBD 3, PSA 98.04, QED 0.55
Compound (SMILES): CC[C@H]1c2cc(Cl)ccc2C(=O)N1c1cncc2c1CCC[C@H]2NC(C)=O
InChIKey: AHGMMDGLVYRHKC-MOPGFXCFSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 3634 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: VOLPYGCWCBVKEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 513.62, ALogP 2.52, HBA 6, HBD 2, PSA 134.15, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCC#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: SHWNWKZTLWXAOG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 1.59, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: UZGGCPPNHPWZKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.36, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: SBVPWWCCIVFUKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.62, ALogP 7.34, HBA 3, HBD 1, PSA 47.56, QED 0.24
Compound (SMILES): [O-][S+](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MACFTPBZAOCTFN-SDTLAYBJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.64, ALogP 4.02, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1=NOC2(CCN(C)CC2)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: APKQXDMBJZPYQM-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 560.7, ALogP 4.96, HBA 8, HBD 2, PSA 121.8, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2ccccc2OC[C@@H](O)CNC(C)C)cc1
InChIKey: RQBHBLJWXRRJKV-FTGFMQHASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced response pre-incubated for 45 mins under constant violet light conditions by FRET assay
Measurement: IC50 = 28.94 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.45, ALogP 3.8, HBA 6, HBD 3, PSA 95.31, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: FIYKGARMISXQRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.5, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: YETAWRPZGSRKAX-BQYQJAHWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 479.85, ALogP 6.04, HBA 3, HBD 2, PSA 78.61, QED 0.24
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: SBQXZROAPGSYPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.46, ALogP 3.42, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ncc(C)cn4)cc3)n2)cc1
InChIKey: BPXSDCWXGIANCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 522.61, ALogP 4.1, HBA 10, HBD 2, PSA 136.06, QED 0.18
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1
InChIKey: MVDJTCFLEZIJEJ-QVIHXGFCSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: VIHMOJVYFRPWEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-B Enzyme: Sigma, Cat No. M7441.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIKey: VGRNFHJXEIFRTK-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24