lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2Cc3cccc(C(=O)NO)c3C2)[nH]c1C
InChIKey: APXXOQCOOOYNJR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 1.67, HBA 4, HBD 3, PSA 81.25, QED 0.57
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-SNVBAGLBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccn12
InChIKey: SIEFDHTYPNIYLU-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 499.66, ALogP 2.24, HBA 7, HBD 1, PSA 88.41, QED 0.5
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1
InChIKey: VWPWGCSEEUQWCP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C92S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)c1
InChIKey: CPEQGTWOIWIAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: YNFFYZZNLPBMCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.58, ALogP 2.55, HBA 7, HBD 2, PSA 121.6, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4ccc5c(N)c6c(nc5c4)CCCC6)CC3)c2c1
InChIKey: VSOMMGVYTLABPP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): O=C1NCCN1c1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: OUFYOWHGJCSWTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 373.39, ALogP 3.96, HBA 3, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIKey: WSDGRLFPCSFYMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.79, ALogP 1.94, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C2CCCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: RYSNQAIEVYOCHJ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 602.53, ALogP 5.89, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)cn1
InChIKey: BDILQALLYCHDBI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WBTJOPXRJMWQAC-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 550.67, ALogP 3.86, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCOCC1)c(O)c2=O
InChIKey: XGMAGKLMXYOTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.45, ALogP 1.12, HBA 8, HBD 2, PSA 105.92, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GZCDNIGGYFEPLV-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 593.71, ALogP 6.5, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: BSSPFSBICAYDDO-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 646.56, ALogP 4.56, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
InChIKey: NPLGDPLOUGTYDQ-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.38, ALogP 2.43, HBA 7, HBD 1, PSA 99.25, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccccc2)CC1
InChIKey: KTPPYJYRIASWLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 332.81, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: YZEZRWGWUQTWOH-ZJZGAYNASA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 571.76, ALogP 1.53, HBA 7, HBD 5, PSA 173.48, QED 0.13
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: WCFGUNSMMYRPDE-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.54, ALogP 4.14, HBA 6, HBD 0, PSA 45.89, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: SOIQVEVFDNZKNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(C)(C)C)c2ccccc12
InChIKey: IENUAHONTOGODN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 577.79, ALogP 4.64, HBA 7, HBD 2, PSA 122.3, QED 0.46
Compound (SMILES): CO[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: WFURHGQSYMLPGD-KQSJJWDHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.54, ALogP 3.32, HBA 5, HBD 1, PSA 71.51, QED 0.86
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: PSFPATVFAWGHAJ-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 591.7, ALogP 6.26, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): COc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1
InChIKey: XUUNJTRRXBMTHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 450.54, ALogP 3.9, HBA 7, HBD 0, PSA 72.22, QED 0.29
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of human ULK2
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: YOVFATBJXCAXFD-MLCQCVOFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.77, ALogP 0.67, HBA 7, HBD 7, PSA 209.36, QED 0.06
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC2)c2ccccc12)C(F)(F)F
InChIKey: NAHXYUDPBBTKMC-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.64, ALogP 4.65, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): C[C@]12CCC(F)(F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: IAUZMYDKXKABJI-LPOYBJAFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.49, ALogP 3.94, HBA 4, HBD 1, PSA 62.28, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-LEWJYISDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: LEYMDIOZOMLNOX-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.95, ALogP 3.77, HBA 4, HBD 2, PSA 74.17, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: WKCUMDOOJAZCDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: BMOKUKWSLKUAHZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 333.42, ALogP 3.95, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): C[C@]1(C(F)(F)F)OC[C@@](C)(c2cccc(NC(=O)c3ccc(Br)cn3)c2)N=C1N
InChIKey: YGNDEESWZOXXLA-ROUUACIJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type human APP751 expressed in CHO cells incubated for 24 hrs by immunoassay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.28, ALogP 4.02, HBA 5, HBD 2, PSA 89.6, QED 0.71
Compound (SMILES): COc1ccc(CC(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: FQIFNDZFJZGLNV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 513.63, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(c1nc3ccccc3[nH]1)C2
InChIKey: NFVNMDJMFFYYOD-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O.Cl
InChIKey: OYVPOOBKAUXRGD-UNTBIKODSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human C-terminal 10-His tagged KLK5 preincubated for 10 mins followed by Boc-Val-Pro-Arg-MCA peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.97, ALogP 2.15, HBA 6, HBD 3, PSA 123.57, QED 0.47
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 200 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cnccn3)sc2n1
InChIKey: CWJBGKDKRPFHJM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: QASVPBUHXFHHTG-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.07, HBA 3, HBD 2, PSA 69.24, QED 0.39
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(F)c4F)c3c2)n1
InChIKey: IMFKOPJGEHGUDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.44, ALogP 4.54, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: ZNALLTSSUXRQGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.5, ALogP 2.03, HBA 7, HBD 2, PSA 118.36, QED 0.74
Compound (SMILES): COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1
InChIKey: OKTGXQMSOIQCTJ-HXUWFJFHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human recombinant full length ProLabel-tagged PCSK9 expressed in CHO-K1 cells incubated overnight and measured after 3 days by chemiluminescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.96, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCCC(c4ccccc4)C3)c2)cc1
InChIKey: KRAKGQDGZYJAKV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.48, ALogP 4.6, HBA 3, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC3(C#N)CC3)c3ccccc23)s1
InChIKey: ULYHXRTUZSKYEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 566.75, ALogP 4.92, HBA 7, HBD 3, PSA 132.18, QED 0.34
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NGJOFQZEYQGZMB-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3298.67
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cc(C#N)ccc4F)c3c2)n1
InChIKey: HEZINGLKAUOZKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.46, ALogP 4.28, HBA 5, HBD 2, PSA 80.63, QED 0.51
Compound (SMILES): COc1cccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: BVXJGQKYALRJIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.49, ALogP 4.27, HBA 5, HBD 2, PSA 66.07, QED 0.5
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: NOYSCUPUTSHLKX-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 513.59, ALogP 4.57, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: IARWGATZMWCJAV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 393.48, ALogP 3.64, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-JKSUJKDBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc(-c2ccsc2)c1)C(=O)NCC(N)=O
InChIKey: WTHOGRCQTCKRIC-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: RFZVODOIFQLXTI-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 714.91, ALogP 5.07, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C(=O)NCc3cccs3)C2)c1
InChIKey: PIFQUSTVOQWPJQ-NMXAJACMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 603.77, ALogP 3.63, HBA 6, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KWKFCZMPUXBQEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.81, ALogP 4.69, HBA 7, HBD 2, PSA 122.3, QED 0.41
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: YWPJEUFWPODNLT-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.51, ALogP 5.03, HBA 4, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: NEEOSFZCVGCXOH-PKNBQFBNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.95, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: ZIMAXJVJGIDWAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 646.75, ALogP 4.4, HBA 11, HBD 2, PSA 126.62, QED 0.21
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GPALVRLYDQFPIU-LRQRDZAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 629.77, ALogP 6.05, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nc2ccccc21
InChIKey: QYDUTVWSUIIEQU-SFHVURJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.54, ALogP 3.31, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: YXKCALRLJVGFHL-ONEGZZNKSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.03, ALogP 4.23, HBA 5, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
InChIKey: XIYKGCYSJCRNDN-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of histidine-tagged human recombinant ROCK2 (11 to 552 residues) expressed in insect cells using RFARKGSLRQKNV substrate incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.62, ALogP 5.42, HBA 7, HBD 1, PSA 79.18, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: XNMVNLJRNBVSOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.59, ALogP 6.03, HBA 4, HBD 1, PSA 64.94, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HEMORBXXFYODCC-DLBZAZTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 427.55, ALogP 3.24, HBA 7, HBD 1, PSA 93.81, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(CN)cc1)CS(=O)(=O)F
InChIKey: KESUUTGCAABDAJ-LJWNLINESA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 645.8, ALogP 3.46, HBA 7, HBD 4, PSA 196.22, QED 0.08
Compound (SMILES): COc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: JFDXNEURROEFQB-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human PLC/PRF/5 cells using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.44, ALogP 1.05, HBA 7, HBD 4, PSA 130.4, QED 0.37
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of full length recombinant human PDE1C using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): C[C@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: DEUWHDTWXZPUNR-SHCVMJROSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1403.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: IWMPEGNVEXTCDL-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.56, ALogP 3.2, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1C
InChIKey: JKAHVAHFZKSBFC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells using peptide substrate pretreated for 15 mins followed by substrate/[3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.4, ALogP 4.27, HBA 6, HBD 3, PSA 91.68, QED 0.59
Compound (SMILES): C=Cc1ccccc1C[C@@H](C(=O)NCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QMSFTMNSMKWZSC-DKLXNKCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.641 nM (pChEMBL 9.1899995803833)
Descriptors: MW 523.63, ALogP 0.7, HBA 6, HBD 5, PSA 167.85, QED 0.27
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: QSTGCWGHXBTQEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.91, HBA 5, HBD 1, PSA 74.17, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: UEYXMOTVZNZSMM-NNKOJQEISA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 756.07, ALogP 2.69, HBA 9, HBD 9, PSA 224.01, QED 0.04
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
InChIKey: YNTJJZQMTAZQND-LJQANCHMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 432.52, ALogP 2.98, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: XUVOOJLRVOEDJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 660.78, ALogP 4.59, HBA 11, HBD 2, PSA 126.62, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4cccc(F)c4)CC3)c2)cc1
InChIKey: WZYQDWOOAZBCFD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JFBZAEQCYPRNMQ-MEMLXQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 597.8, ALogP 6.15, HBA 6, HBD 3, PSA 125.46, QED 0.26
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)c(C4CCCC4)c3)ccnc2[nH]1
InChIKey: HOQCCNALNBIQIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.51, ALogP 5.66, HBA 3, HBD 2, PSA 81, QED 0.44