lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3cccc([N+](=O)[O-])c3)nn12
InChIKey: CCKVZPQKIZJNPJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.26, ALogP 2.75, HBA 7, HBD 0, PSA 90.4, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: FOGMKXWTVANMCN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 673.7, ALogP 7.07, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(OCc3ccccc3)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: XDTINEBOGNBBLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) using arachidonic acid as substrate preincubated for 10 mins followed by CaCl2 and substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 513.59, ALogP 7.48, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: YSPDYLRBLAGXAI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 293.41, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCOCC1
InChIKey: SUOHXUFXGLHWDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 346.44, ALogP 1.53, HBA 7, HBD 1, PSA 85.17, QED 0.9
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C(=O)N1CCCC1)C2
InChIKey: ARQIZUIFNYWJJU-HFBCXCLPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 520.62, ALogP 2.42, HBA 7, HBD 4, PSA 113.7, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(NNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12
InChIKey: RXVGYNYYZNXLSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 388.38, ALogP 2.41, HBA 10, HBD 2, PSA 132.88, QED 0.5
Compound (SMILES): Oc1ccc(C2CCCC(O)CC2)cc1
InChIKey: WESQYXJYCPRDGX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at full length ERbeta (unknown origin) after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 206.28, ALogP 2.8, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: QVDZEHVSVYRIBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 347.49, ALogP 2.01, HBA 6, HBD 2, PSA 70.9, QED 0.8
Compound (SMILES): Cc1nn(C(=O)C2CC2)c(N)c1-c1ccc(Cl)cc1
InChIKey: QOXSLBADHZXGAA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.74, ALogP 3.14, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(C(F)(F)F)cc1
InChIKey: ACRUVXKHTGBCGW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.25, ALogP 4.17, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: MHLCUIFDJUSGHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 381.44, ALogP 3.72, HBA 6, HBD 1, PSA 96.07, QED 0.58
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3)cn2)c1
InChIKey: CFLXWMJCWGKVFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.34, ALogP 3.8, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1
InChIKey: IWYXZAIHGCVLSG-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JLD271 harboring LasR expression plasmid pJN105L and lasI-lacZ transcriptional fusion reporter pSC11-L measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 906.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 283.41, ALogP 2.99, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC1CCCC1
InChIKey: DEJCRFGJELJEKJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.46, ALogP 2.38, HBA 6, HBD 2, PSA 87.97, QED 0.86
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccc(Cl)cc3)cn2)c1
InChIKey: GZXPKAXVXDWSMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.81, ALogP 4.65, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): CCc1cc(C)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: RPOONZXSYGAYQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(Cl)c1
InChIKey: VKGKDWMRTKHCHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 274.78, ALogP 4.88, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): COC(=N)c1nc2ccc3ncn(C4CC4)c(=O)c3c2s1
InChIKey: YJGOBAYVKWEVDD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP after 30 mins by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 300.34, ALogP 2.31, HBA 7, HBD 1, PSA 80.86, QED 0.58
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(Cc2ccccc2)CC12CC2
InChIKey: ULCHDBVNIRJZFJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 333.44, ALogP 3.06, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: IEHAVXGGHBVQBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 388.32, ALogP 5.37, HBA 5, HBD 2, PSA 76.97, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)nc(N)c2nc(CN4CCCC4=O)[nH]c23)cc1
InChIKey: KQDIQTFVCXUUJQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.79, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): CC(C)N1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BHDRTAOVGWJRAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 347.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.43, ALogP 1.22, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2F)c1
InChIKey: WTVJIZOUDVEZFE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.35, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): CNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: NHAYNJQFWGVURE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 284.36, ALogP 2.81, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: XVUATXAVUFXNQC-XCXMUSTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 469.61, ALogP 1.78, HBA 7, HBD 2, PSA 84.32, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(N4CCNCC4)c3)ncc1CC2
InChIKey: UAOZAWTWBQWWTL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 404.48, ALogP 1.23, HBA 8, HBD 3, PSA 113.99, QED 0.6
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: KMBMDHORRSKUGE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 536.65, ALogP 3.67, HBA 8, HBD 0, PSA 74.27, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIKey: GXOMIQSAZYNCSF-OVVQPSECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 493.59, ALogP 3.24, HBA 7, HBD 2, PSA 117.33, QED 0.39
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc(C(=O)NCCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)cc2)nn1)NO
InChIKey: OEZGHUBBUPGXJE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 673.5, ALogP 3.78, HBA 12, HBD 6, PSA 204.71, QED 0.03
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: SNMZQIJBJCOEOZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 819.91, ALogP 8.92, HBA 12, HBD 0, PSA 137.28, QED 0.06
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(Oc4ccccc4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MXNSTJDJNSFMJJ-HZCBDIJESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 456.59, ALogP 6.58, HBA 6, HBD 2, PSA 72.2, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nc(C)c(C(=O)c3cnc(N)n3-c3ccc(F)cc3)s2)cc1
InChIKey: SLCQGVYCGLPZTK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human A3 receptor expressed in CHO cell membranes
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.47, ALogP 4.64, HBA 7, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Fc1cccc(F)c1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: QLWVPEXFPCIDDA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): Nc1sc2c(-c3ccncc3)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GGUUGGMKIPZJOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 369.85, ALogP 6.08, HBA 4, HBD 2, PSA 50.94, QED 0.46
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=S)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VYVWLHZKXBFDML-UVMUCENDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 611.74, ALogP 0.37, HBA 9, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): CCC(CC)n1cnc2c(-c3cnc(N)cn3)nc(N3CC4CCC(C3)O4)nc21
InChIKey: VZZGNDREIXJEAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.48, ALogP 2.59, HBA 9, HBD 1, PSA 107.87, QED 0.7
Compound (SMILES): O=c1c(OCc2ccccc2)c(-c2ccc(OCCOCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)nn3)cc2)oc2ccccc12
InChIKey: LSUNWAXRQSGELM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1186.33
Compound (SMILES): Cn1c(=O)n(Cc2csnn2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ASTYKPALUQMZSU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.48, ALogP 0.43, HBA 9, HBD 1, PSA 115.95, QED 0.66
Compound (SMILES): COc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: COLHXQOCISOQHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 2.98, HBA 6, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: PTCVBQDKOCSZKC-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 289.34, ALogP 2.86, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1
InChIKey: DAMAWFVHCXTBEK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.72, ALogP 7.88, HBA 4, HBD 1, PSA 41.99, QED 0.28
Compound (SMILES): N#Cc1cccc(CN2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: UICMTUOGJVCHFZ-SNAWJCMRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.04, ALogP 5.95, HBA 5, HBD 0, PSA 48.09, QED 0.3
Compound (SMILES): O=C(COc1cccc(C(=O)/C=C/c2ccccc2)c1)Nc1ccc2c(c1)COC2=O
InChIKey: JUMOSJFJWDXNTR-FMIVXFBMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.43, ALogP 4.27, HBA 5, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3c[nH]cn3)CC2)nc2ccsc12
InChIKey: XNKOXOVQENJNQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 459.58, ALogP 4.77, HBA 8, HBD 2, PSA 102.75, QED 0.43
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC
InChIKey: OHOYTKFQDYJWBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from recombinant human adenosine receptor A2A expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1316.53
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccn(C)n3)cc2c1C(N)=O
InChIKey: BTZIOWUABPKONC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.55, ALogP 2.41, HBA 7, HBD 4, PSA 148.21, QED 0.46
Compound (SMILES): C=C(C)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C
InChIKey: BZHNLYQUVYYKBG-MISYRCLQSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.43, ALogP 3.79, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CCCCOCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: WTQIWDMDPOUHSF-FDDCHVKYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human EDG3-Ga15-bla expressed in HEK293T cells after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.57, ALogP 4.18, HBA 7, HBD 3, PSA 124.13, QED 0.31
Compound (SMILES): Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: PDTLCMGRFOOBKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.76, ALogP 6.04, HBA 3, HBD 2, PSA 38.05, QED 0.55
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCC4)cc3Cl)[se]2)c(Cl)c1
InChIKey: HQZSLUOQOCKLAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.28
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6cc(O)ccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
InChIKey: AHSYSYIIGPUCMY-FIHZCICZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.54, ALogP 3.55, HBA 6, HBD 5, PSA 128.61, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)n1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(N)cc2)nn1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
InChIKey: NSDPWTFSMNKHHL-CRBFSFEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Reversible competitive inhibition of human cathepsin L using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity preincubated for 30 mins followed by substrate addition
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1410.57
Compound (SMILES): Cc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1
InChIKey: AAUAYDZBVVCZBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 3.08, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-n2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)nn2)cc1
InChIKey: BFOYJWCMKXLIPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.94, ALogP 4.61, HBA 8, HBD 1, PSA 102.9, QED 0.27
Compound (SMILES): Clc1cccc(-c2nc(NC(C3CC3)C3CC3)nc(NC(C3CC3)C3CC3)n2)n1
InChIKey: UYZPRJVBJGBQLI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 410.95, ALogP 4.79, HBA 6, HBD 2, PSA 75.62, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccn3)cc2)cc1
InChIKey: DTPQMAMBOUCQQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.58, ALogP 3.97, HBA 5, HBD 2, PSA 105.23, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(C#N)ccn3)c(F)c2)cc1
InChIKey: DUHFUKXNEHGMID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.58, ALogP 3.98, HBA 6, HBD 2, PSA 129.02, QED 0.47
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: LDURKOGJFOYENC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.97, ALogP 6.65, HBA 4, HBD 0, PSA 36.28, QED 0.47
Compound (SMILES): Cc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: NHSZAIFDCXEIFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 327.31, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(F)c1
InChIKey: HQUVLVUEKZZBBV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 261.23, ALogP 3.43, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): Clc1ccccc1-n1cnc(-c2cc3[nH]nnc3cn2)c1
InChIKey: QWLHZASLSJLTMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 296.72, ALogP 2.86, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: JGNMMLNIOWYNHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.6, ALogP 6.15, HBA 6, HBD 1, PSA 66.3, QED 0.5
Compound (SMILES): CC(C)Oc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KVYRKNCUQMZBGJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 547.09, ALogP 3.92, HBA 10, HBD 3, PSA 124.61, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: XRIJZBYINCBQCZ-JEUDKANHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 4123.57
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: JYNCKLFAJJPRMK-SJIPCVTESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using IkappaBalpha-derived 5FAMGRHDSGLDSMK-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by IMAP based TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 628.75, ALogP 6.81, HBA 9, HBD 0, PSA 105.46, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: OLGWGVRAMJNQOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 1107.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.32, ALogP 1.82, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Cl.N=C(N)SCc1cnc(-c2ccc(S(N)(=O)=O)cc2)[se]1
InChIKey: PLOIYEIOEPIFTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 375.34
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc3c2OCC3)c1
InChIKey: ILTCPDIVBYUMLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.34, ALogP 2.48, HBA 6, HBD 1, PSA 86.47, QED 0.77
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(C(N)=O)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: APOSIVDVBHFUHO-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 528.61, ALogP 2.44, HBA 8, HBD 2, PSA 136.34, QED 0.38
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2
InChIKey: VCBQNQKWRAHHIR-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CCc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: XXRXLHYODHJIOH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 305.74, ALogP 4.51, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(Cl)c3)c2)[nH]c(=O)n1O
InChIKey: CMPDPNURVSVOQD-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.75, ALogP 2.69, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)O)C1C(=O)OCCc1ccccc1
InChIKey: CARLLIZNSAROSL-ZFPSRXBFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 545.63, ALogP 2.37, HBA 7, HBD 2, PSA 142.32, QED 0.34
Compound (SMILES): C#CCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: MJMZJJUHPIWOOD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 347.4, ALogP 0.16, HBA 6, HBD 1, PSA 90.17, QED 0.8
Compound (SMILES): O=C(O)COc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIKey: MDKISECNZLFAKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.52, ALogP 6.91, HBA 6, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: NSKFUKOVLGRMFV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.61, ALogP 5.65, HBA 7, HBD 2, PSA 86.53, QED 0.44
Compound (SMILES): BrCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RMDOBORSJJKUSV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.35, ALogP 5.87, HBA 2, HBD 1, PSA 24.92, QED 0.46
Compound (SMILES): CC(C)Oc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O
InChIKey: ZSKYSOOKDSTTKD-VQHVLOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 361.24, ALogP 4.84, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COCCNc1cc(NC(=O)N(CCOC)c2cccc(C=O)n2)ncc1C#N
InChIKey: UQGSPLYTJZPPPW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in FGFR4 autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.42, ALogP 1.9, HBA 8, HBD 2, PSA 129.47, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O
InChIKey: KEOLKARRQWYUKW-UHOPDPTLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 binding to rat NRP1/FC chimera after 40 mins by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 669.83, ALogP -3.97, HBA 10, HBD 12, PSA 349.27, QED 0.03
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: VWEOIAIBXOHUOS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 741.84, ALogP 7.96, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: GZABVFZTQOTCJC-HPNDGRJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.63, ALogP 6.81, HBA 4, HBD 0, PSA 38.77, QED 0.22