lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ARMCXSXITXTZPM-NVQVROQCSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 2291.64
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)NC(=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1
InChIKey: MNNMQOOROBIVFX-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.69, ALogP 6.43, HBA 5, HBD 1, PSA 76.46, QED 0.28
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: KEDGGDPDYMWVEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccc(F)cc34)C(=O)NC2=O)c2cccnc21
InChIKey: FTWZOZLWTAXHNG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.48, ALogP 2.92, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIKey: DBGTUHVUTOSJOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.53, ALogP 5, HBA 7, HBD 3, PSA 104.21, QED 0.54
Compound (SMILES): Cc1cncc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1
InChIKey: PLXYYBUFQMWORL-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 22090 nM (pChEMBL 4.659999847412109)
Descriptors: MW 473.51, ALogP 6.09, HBA 6, HBD 0, PSA 65.6, QED 0.31
Compound (SMILES): C#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: SQUDDFMMLBYRHE-HZHRSRAPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 860.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.45, ALogP 3.12, HBA 4, HBD 1, PSA 81.75, QED 0.53
Compound (SMILES): CSc1ncc(-c2cc(-c3ccc(Br)cc3)[nH]c(=N)c2C#N)n1Cc1ccccc1
InChIKey: FMZHPPYWPOQABM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 476.4, ALogP 5.43, HBA 5, HBD 2, PSA 81.25, QED 0.38
Compound (SMILES): C[C@@](C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIKey: RVPLGBUQCDZREP-VQIMIIECSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 390.46, ALogP 1.64, HBA 6, HBD 2, PSA 105.06, QED 0.45
Compound (SMILES): CNC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1
InChIKey: JJPIOPKOYIGQSD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 511.29, ALogP 4.97, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1
InChIKey: DUBPFAOFPVZMTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins by luminometric method
Measurement: IC50 >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 512.51, ALogP 3.55, HBA 8, HBD 2, PSA 119.48, QED 0.31
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)c2ccco2)c1
InChIKey: VLUDNBCCIGBDDB-QEIWAGNOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 463.62, ALogP 4.81, HBA 4, HBD 1, PSA 79.78, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CCn2ccc3ccc(-c4ccccc4S(N)(=O)=O)cc3c2=O)c1
InChIKey: MOBLOIPYYFUXDD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.54, ALogP 3.58, HBA 6, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): CN(C(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O)c1ccccn1
InChIKey: GRUPNIKEBQWHIV-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.51, ALogP 1.58, HBA 6, HBD 2, PSA 106.08, QED 0.38
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)cc(OC)c1
InChIKey: KYTBJMIMHRRYRW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.58, ALogP 4.01, HBA 8, HBD 0, PSA 82.89, QED 0.56
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: QUTUODGLIAAMJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.45, ALogP 0.77, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XYEJNVLBRMQKPD-AOFGEQKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1905.22
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cccc(C)c4s3)c3c(N)ncnc32)C1
InChIKey: VNADRHYCOKIGMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.51, ALogP 4.16, HBA 6, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(C1CC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: UGVXVBHQTRVSSD-ZRFIDHNTSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.39, ALogP -1.87, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): Cc1cc(O)n2cc(-c3ccc(Cl)c(Cl)c3)nc2n1
InChIKey: AIFYUMJOTDTUKX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.14, ALogP 3.72, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: HVXMIGFBGNQVRT-MTLOMIGUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 843.25, ALogP 11.87, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: ZBOUXGUUVJJFRF-HWAANXBSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.51, ALogP 0.52, HBA 11, HBD 3, PSA 168.47, QED 0.41
Compound (SMILES): COc1cc(Br)c2nnn(CC3CC3)c2c1
InChIKey: VHUUORRPDDUVIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.14, ALogP 2.61, HBA 4, HBD 0, PSA 39.94, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(C2=CCNCC2)cc1Cl
InChIKey: RZWJBNRVRRNICD-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.24, ALogP 4.81, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): CS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: JRKXXINBXZAUPN-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.57, ALogP 1.77, HBA 9, HBD 2, PSA 158.14, QED 0.41
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIKey: KIVFSFIIVHMOOT-CAPFRKAQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.45, ALogP 1.91, HBA 5, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)NCCc3nc4cc(F)ccc4[nH]3)c1)C2=O
InChIKey: HCKRREOJGDZTQS-MTJSOVHGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.46, ALogP 3.39, HBA 5, HBD 3, PSA 127.17, QED 0.37
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(C(C)C)[nH]2)cc(OC)c1O
InChIKey: BKIDQCHQYNOAQT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.41, ALogP 4.59, HBA 4, HBD 2, PSA 67.37, QED 0.71
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: GFBYUWXDAKLUOA-KUMIWLGSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1660.92
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCN(C(C)=O)CC1
InChIKey: QNNZLVDVZRKPHJ-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.57, ALogP 4.93, HBA 6, HBD 2, PSA 87.58, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3cccc(O)c3c(=O)o2)cc1
InChIKey: WNINQHXDGNYGBX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Agonist activity at RFP-fused TrkA receptor (unknown origin) expressed in HEK293T cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2ccccn2c1/C=N/NC(=O)COc1ccc(Cl)cc1C
InChIKey: OLYIIUODYHUPSY-FSJBWODESA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 3.61, HBA 6, HBD 1, PSA 81.4, QED 0.36
Compound (SMILES): C=CCCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
InChIKey: DFQVTBWLFRYHJE-JTQLQIEISA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 57750 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.39, ALogP 1.38, HBA 7, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: VPNKUJITOSCPPY-RGJHRIFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 558.7, ALogP 4.05, HBA 6, HBD 3, PSA 125.62, QED 0.31
Compound (SMILES): CCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
InChIKey: VQLNHJXNPWFDCB-DGTMBMJNSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean Lysosomal alpha-mannosidase assessed as residual hydrolytic activity after 10 to 30 mins by spectrophotometric analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 316.4, ALogP 0.18, HBA 6, HBD 4, PSA 102.26, QED 0.48
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccncc3)cc2)cc1CC(=O)O
InChIKey: KXWKGSBGYZWBQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 602.61, ALogP 6.31, HBA 7, HBD 1, PSA 99.24, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YLCNBPNNDJYTLA-SZUCSGKRSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 3772.31
Compound (SMILES): CCN(CC)CC.O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIKey: USLAKRSBIGMCFE-WBLDMZOZSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to His-tagged human full length HINT1 expressed in Rosetta2 pLysS cells by isothermal titration calorimetric assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 541.55, ALogP 0.19, HBA 12, HBD 4, PSA 185.96, QED 0.21
Compound (SMILES): COc1ccccc1-c1nnc(COc2ccc(Cl)cc2C)o1
InChIKey: KCYMMMKPVASVQZ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.77, ALogP 4.29, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): COC(=O)c1c(C)noc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OXGDUSYWXMSBBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.37, ALogP 2.92, HBA 5, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): CC1(Cc2ccccc2)C(=O)Nc2ccc(-c3ccc4nccnc4n3)cc21
InChIKey: QFRKQFHXQAHZJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.42, ALogP 4.14, HBA 4, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(SCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: UMSQIODHTMFTNM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 513.02, ALogP 3.93, HBA 8, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
InChIKey: MEJKZYOOTMLMBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.52, ALogP 6.92, HBA 5, HBD 3, PSA 97.34, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: SMAOQLFZCRRCSK-OSYMYGHISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of SDS-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 2 mins up to 60 mins by fluorescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1706.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: NPFXFFDXHQFFKM-WYEPUWNISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2634.03
Compound (SMILES): CN(CCOc1cc(COc2cccc(F)c2)on1)C1CCCCC1.Cl
InChIKey: UPJKZCAVTNOOTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.42, ALogP 4.04, HBA 5, HBD 0, PSA 47.73, QED 0.72
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)NC2CNCCC2c2ccccc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: USJFYGBKSOOEPY-LREBCSMRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 419.31, ALogP 3.86, HBA 5, HBD 2, PSA 72.09, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cn1
InChIKey: RUSYVXDUDUCWNV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.46, ALogP 2.89, HBA 6, HBD 1, PSA 93.95, QED 0.53
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1ccccc1
InChIKey: AUGSEWKBVQJERF-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 3.37, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)C2C2CCCCC2)cc1
InChIKey: VKUIPZIEQFUJHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.44, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1F
InChIKey: DMCQJJAWMFBPOX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.47, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: MNDNHDWHKPYOET-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 548.6, ALogP 3.93, HBA 10, HBD 2, PSA 138.6, QED 0.21
Compound (SMILES): Fc1c(F)c(F)c(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)c(F)c1F
InChIKey: JNYDAGBXXMQUBO-VYVUJPJFSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.36, ALogP 5.99, HBA 5, HBD 0, PSA 52.03, QED 0.11
Compound (SMILES): CC(C)OCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIKey: ZBDKXZCSKUHAPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human GST-tagged PTP1B using pNPP as substrate and measured up to 2 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.03, ALogP 5.31, HBA 5, HBD 4, PSA 90.15, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(C#N)c1
InChIKey: QJHZGUBWJNMCGY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.27, ALogP 6.22, HBA 4, HBD 0, PSA 59.05, QED 0.52
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)c(OC)cc1O
InChIKey: KPXLLYLKKFKDCO-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.42, ALogP 4.09, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CC[C@@H](O)c2ccccc21
InChIKey: IZUPCXUREZVCCM-SJLPKXTDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.42, ALogP 2.99, HBA 7, HBD 2, PSA 101.1, QED 0.46
Compound (SMILES): Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O
InChIKey: YVISJQDBWVTOIL-URLYPYJESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 287.37, ALogP 1.35, HBA 5, HBD 3, PSA 74.74, QED 0.78
Compound (SMILES): CNc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1
InChIKey: BUTXVRSKNPOPGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 493.57, ALogP 5.43, HBA 8, HBD 3, PSA 100.22, QED 0.28
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1ccc(Br)cc1
InChIKey: LYPFJMICELZLLY-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 350.2, ALogP 3.81, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1cc(C)n(CCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: YHUNSCXIUSNVEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.97, ALogP 3.43, HBA 7, HBD 2, PSA 109.46, QED 0.5
Compound (SMILES): CO[C@@H]1/C(C)=C/C=C/CCOC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C
InChIKey: YEYUXRUNTCBNSI-GNVMUULTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase assessed as reduction in pNA release using chromogenic MeO-Suc-Ala-Ala-Pro-Val-pNA substrate measured over 10 mins by spectrophotometry
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 484.68, ALogP 5.79, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc(F)nc4)cc3s2)o1
InChIKey: BJMQJOIEUKJGON-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.42, ALogP 1.54, HBA 9, HBD 2, PSA 153.96, QED 0.33
Compound (SMILES): C#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: XYWKJTSMMUJKFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 505.53, ALogP 3.91, HBA 6, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c(F)c2)cn1
InChIKey: BOPDNMINCZXPFG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WTIXVSORGMWBBP-UDWRYMIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1837.16
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc3cccn3cn2)c1
InChIKey: VQQZUROVQPHFTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.48, ALogP 4.78, HBA 6, HBD 1, PSA 82.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCC[C@H]32)cc1
InChIKey: CRDNJGOSRIVAFU-AZUAARDMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): Cc1c(N2CCN(Cc3ccccc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: SSBNMFCBOYAQQM-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 580.08, ALogP 4.32, HBA 7, HBD 1, PSA 76.5, QED 0.34
Compound (SMILES): COc1ccc([C@H]2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-FQEVSTJZSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human follicle stimulating hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition and measured after 120 mins by cell based TR-FRET assay
Measurement: IC50 > 16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1cccc(OCCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c1
InChIKey: USIXSLYEMNSLPV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: UAHDIKFHLMWTTE-ZYMCBDGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.56, ALogP 3.45, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccccc3)no2)cc1
InChIKey: MKECMRHSORMPCI-LFIBNONCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 381.43, ALogP 5.82, HBA 4, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): N#CN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIKey: ZELZGDOPWZDLEU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.27, ALogP 2.38, HBA 3, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(OCCCF)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: VFEASTATRKBYBV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.59, ALogP 6.54, HBA 4, HBD 2, PSA 71.03, QED 0.35
Compound (SMILES): COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3C(F)(F)CN12
InChIKey: FLJHDRVBWZAKCH-JBBQQGGESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA expressed in human TF1 cells by CellTiter-Glo Luminescent assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 561.64, ALogP 5.03, HBA 7, HBD 2, PSA 89.24, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: NGGHGQFYXZPEOE-OVFPPFNJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1712.14
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: KSGQTRGOZMODMQ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.62, ALogP 5.91, HBA 6, HBD 2, PSA 87.46, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: SDVJCZBQXVMSAB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 0, PSA 77.47, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N1N=CCC1c1ccccc1
InChIKey: MUQJZMRWJDLBIO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 256.35, ALogP 3.53, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccncn2)C1
InChIKey: FVQZZHWWCJEMQH-NSHDSACASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.78, ALogP 3.55, HBA 4, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(N)cc3)n2)no1
InChIKey: KWRKZOVHYGIXIE-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 299.29, ALogP 0.86, HBA 8, HBD 2, PSA 124.75, QED 0.68
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: SESRZLUIMXGZDO-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 743.1, ALogP 4.71, HBA 6, HBD 4, PSA 142.7, QED 0.13
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: DVKGYNSNPVALED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.47, ALogP 5.39, HBA 7, HBD 1, PSA 81.18, QED 0.21
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: IOUNUJXZUMKRAG-NSIIJTINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 613.75, ALogP 5.07, HBA 9, HBD 0, PSA 108.44, QED 0.23
Compound (SMILES): O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: KWOZLGGORHMCCA-HIBIETOASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.23, ALogP -2.06, HBA 8, HBD 6, PSA 199.38, QED 0.28
Compound (SMILES): CCCn1c(NC(=O)CCc2ccccc2)nc2cc(C(N)=O)cc(OC)c21
InChIKey: CELBWZLFJOFIGG-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 3.13, HBA 5, HBD 2, PSA 99.24, QED 0.63
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1
InChIKey: KWKXRMCRBPRGNX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
InChIKey: VJGHYSHANUNUBR-QFIPXVFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.53, ALogP 3.48, HBA 5, HBD 2, PSA 115.22, QED 0.55
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: IPVZGUMYDUWBRS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.52, ALogP 3.26, HBA 6, HBD 2, PSA 101.04, QED 0.58
Compound (SMILES): NC12CC3CC(F)(CC(C1)c1cc(NC(=O)CCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc13)C2
InChIKey: KYDRQPDEAFLWHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.12, ALogP 7.16, HBA 4, HBD 3, PSA 80.04, QED 0.29