lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3)n1)CN(C)CC2
InChIKey: GECWYEGIHOUDQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation incubated for 1 hr by ELISA
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.47, ALogP 3.06, HBA 7, HBD 3, PSA 105.4, QED 0.58
Compound (SMILES): CC(C)(O)CNC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZOUXWWBOVSADDJ-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 628.58, ALogP 5.58, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OEJFTOLGXGYZNB-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK-293 cells harboring GRE-LUC and CMV-renilla luciferase assessed as inhibition of transactivation incubated for 24 hrs in presence of R1881 by dual luciferase assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.37, ALogP 3.36, HBA 6, HBD 2, PSA 103.83, QED 0.6
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1C
InChIKey: VXWRRICMEGNZFK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.38, ALogP 2.97, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CCCCCC1(C)CC(c2ccc(C)cc2)=C(C#N)C(=O)N1
InChIKey: HXVSQJNDBGVYPR-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 296.41, ALogP 4.13, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3c(C)c-2sc13
InChIKey: CWLUZOJADRKJSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 175.33 nM (pChEMBL 6.760000228881836)
Descriptors: MW 544.62, ALogP 4.18, HBA 9, HBD 2, PSA 136.06, QED 0.32
Compound (SMILES): O=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)cn1
InChIKey: DVMXXSLSGKLUKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 496.39, ALogP 6.69, HBA 5, HBD 1, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2n1
InChIKey: WPELWRSZEWXHNV-GRWTVWFQSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.48, ALogP 2.52, HBA 7, HBD 2, PSA 85.73, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=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)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WIDHYNXMVQSJAN-LNMZZBCJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to recombinant human N-terminal GST-tagged P38alpha MAPK expressed in Escherichia coli using ERKtide as substrate by mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2919.64
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c(C)c1
InChIKey: ROBDTWJJKNBLJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.52, ALogP 3.38, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccnc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: YIRIANHDQPTHOU-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 581.76, ALogP 4.75, HBA 6, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc2nc(-c3ccccc3)cn2c1
InChIKey: PEWCKOLEUZDTGK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.42, ALogP 3.76, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cncc2F)cn1
InChIKey: VWWZLAHHWMLIIM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.41, ALogP 3.46, HBA 7, HBD 1, PSA 106.43, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: BEALCFXPAFWOAM-DXYQMANYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1160.33
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1831.41
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2)c1
InChIKey: JYXMRJMVWFEYNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nc(C)sc3c21
InChIKey: VTNCVEJDIUFDQY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 288.42, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: DNTVXDZWVOVLOD-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) in presence of 1 mM ATP with preincubation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 2, PSA 99.79, QED 0.38
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: GXDHTIMAUFICAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 559.55, ALogP 4.69, HBA 7, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CSc2ncccn2)cc1
InChIKey: LBIZFRBYQYAPDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 404.38
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(F)cc(C(OCC3CC3)c3ccccc3)c2)c1
InChIKey: CECISELXZFBKBA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): CC(C)(CCc1cccc(Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: KSKPGNJBEBKKRR-FYZYNONXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.02239 nM (pChEMBL 10.649999618530273)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PJXHVXKTIBVWDS-VTWSTLNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1170.36
Compound (SMILES): CC(C)(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: UJLYBHKPSKVEKR-DOVBMPENSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of Dabcyl-KTSAVLQ/SGFRKME(Edans) substrate and measured after 1 hr by FRET assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 504.67, ALogP 1.78, HBA 5, HBD 3, PSA 138.67, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)N(C)C)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: YWUCTOUZFCBPHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.45, ALogP 2.15, HBA 4, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCc3ccccc3)CN2)c1O
InChIKey: DSVHLIGWQYXIBW-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 446.98, ALogP 3.73, HBA 5, HBD 3, PSA 79.82, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: NMAUQRZMJYEOQL-YIUPACBUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1075.2 nM (pChEMBL 5.96999979019165)
Descriptors: MW 705.88, ALogP 3.46, HBA 8, HBD 5, PSA 177.92, QED 0.17
Compound (SMILES): COc1ccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: MFRQMIJNSWPORL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.6, ALogP 3.65, HBA 7, HBD 2, PSA 81.59, QED 0.3
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)c2)CC1
InChIKey: PETRMFAIRNHKGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.5, ALogP 3.53, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: HUJPRSPSMBVKRV-LQDUMDOSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: WIIOTLRKRPDWPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 0.473 nM (pChEMBL 9.319999694824219)
Descriptors: MW 548.65, ALogP 5.63, HBA 8, HBD 3, PSA 129.37, QED 0.06
Compound (SMILES): COc1ccc(C(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VQANWPIUEDIZCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.37, ALogP 1.64, HBA 5, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)nc(O)n3)c1S2
InChIKey: RRTHSFBLSRZUQW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: SOXWMTWUXSCESZ-PPHWUNPRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 613.98, ALogP 6.16, HBA 4, HBD 4, PSA 92.92, QED 0.22
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@H]4CO)nc32)cn1
InChIKey: IURVWZJAXQBDOE-CYBMUJFWSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 5355 nM (pChEMBL 5.269999980926514)
Descriptors: MW 529.39, ALogP 2.54, HBA 11, HBD 3, PSA 134.83, QED 0.3
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(Br)cc3)cccc21
InChIKey: OFSZBUWAPBCQNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.36, ALogP 4.99, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CCc1ccc(C)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: ZCMPDMJGKUTRKF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.16, ALogP 6.62, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): COc1cccc(C(=O)O)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: PPYFKVLKLOAHEX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.02, ALogP 6.14, HBA 7, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccncc12
InChIKey: PDOLDQQBLOPZLF-MGVXHISASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@H]2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: RWRLBVSCKJARNJ-NRFANRHFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 438.57, ALogP 4.58, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3
InChIKey: NBLLSPTWXPJSPW-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.46, ALogP 4.58, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4ncsc4c3)cnc3[nH]ccc13)CC2
InChIKey: JCQUAZDMEAWOOT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.51, ALogP 3.95, HBA 5, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1c(OCCO)nn3c1CCCC3)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: HPQYNFQULKCPRB-POLXVDLBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 620.1, ALogP 4.76, HBA 8, HBD 2, PSA 131.19, QED 0.31
Compound (SMILES): CC(CCc1cccc(F)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: DWHPRIKPAIUAAA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.02344 nM (pChEMBL 10.630000114440918)
Descriptors: MW 370.42, ALogP 3.02, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: WBTOVOOOKUVTED-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.23, ALogP 2.07, HBA 5, HBD 1, PSA 67.76, QED 0.4
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: PNSYHSAJLQZYCQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.43, ALogP 3.24, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O/N=C(/NCC1CC1)c1ccc2occc2c1
InChIKey: QGXFFKUFEQQVQI-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 by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.27, ALogP 2.57, HBA 3, HBD 2, PSA 57.76, QED 0.37
Compound (SMILES): Fc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3F)[nH]2)[nH]1
InChIKey: HZLBECIYVRNSLS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 144.74 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.43, ALogP 4.33, HBA 6, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CC(C)C(O)(C(N)=O)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O
InChIKey: SWXGZNYOFJRCNH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.39, ALogP 2.52, HBA 3, HBD 3, PSA 96.18, QED 0.68
Compound (SMILES): CSc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cc1
InChIKey: VEXZJKBHSKWCJW-LITSAYRRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 586.78, ALogP 4.19, HBA 7, HBD 4, PSA 127.17, QED 0.16
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: ZOMIHFOYONJRJB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C)CC1
InChIKey: RCIJUDRKCUHZAX-LLGFUMIMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.95, ALogP 5.53, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: OBQNFIXICFYDBT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fluorescent substrate using as TBIS-1 substrate incubated for 180 mins by biochemical assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.33, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc12
InChIKey: VAXCTJXSWDBQDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 611.73, ALogP 3.89, HBA 10, HBD 2, PSA 144.05, QED 0.27
Compound (SMILES): O=C1CCN1C1(C(=O)NCc2ccccc2)C(=O)Nc2ccccc21
InChIKey: UOXQXIUOJZRHCK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 1.38, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=c1cc(/C=C/c2ccc(OCCCN3CCCC3)cc2)occ1O
InChIKey: RQEFYKYCGPIQIN-RMKNXTFCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.41, ALogP 3.38, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(NC(=O)c3nccs3)CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: RBMSHCIWECUGEJ-ZLBMGHATSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 245.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 696.87, ALogP 2.98, HBA 9, HBD 4, PSA 171.36, QED 0.22
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: FECAKHQZOGVGGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by pervanadate addition and measured after 20 mins by DELFIA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.42, ALogP 5.59, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): CC(CCc1ccc(F)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: SNOAVGKKYYRHPE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 370.42, ALogP 3.02, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc([C@H](CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: FQOWZQYVIFDJJK-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 540.48, ALogP 3.65, HBA 5, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1
InChIKey: RSUUFVXZQWZIAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 152.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.51, ALogP 0.42, HBA 7, HBD 4, PSA 157.21, QED 0.25
Compound (SMILES): CC(C)CS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: AENCLCCOMNHHHW-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 432.45, ALogP 2.85, HBA 7, HBD 4, PSA 145.94, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GZUCTDNBHPANBH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.52, ALogP 3.24, HBA 6, HBD 0, PSA 87, QED 0.52
Compound (SMILES): COc1cc(F)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: NKLGTMLBYACVCR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.51, ALogP 4.16, HBA 6, HBD 0, PSA 74.08, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GQQOUWMFSIQFNW-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1125.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccn5)CC4)n3)nn2)cc1
InChIKey: SPWJWFIORUKBFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 493.55, ALogP 1.01, HBA 11, HBD 1, PSA 145.25, QED 0.4
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIKey: CFAOOHPDKFUMTF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant His-tagged human TRKB expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 500.63, ALogP 5.05, HBA 9, HBD 2, PSA 102.55, QED 0.34
Compound (SMILES): CC(C)n1cc(-c2nc3c(-c4ccc5c(c4)CCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: MKHCINHUUVRNIS-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 524.63, ALogP 5.56, HBA 8, HBD 2, PSA 127.41, QED 0.31
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)c1
InChIKey: FVIDBQQWZIIBHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 381.46, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cnn(C)c5)s4)cnc3c2)cn1
InChIKey: ZLGNPENTAIWGHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.45, ALogP 3.86, HBA 7, HBD 0, PSA 52.94, QED 0.49
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc3ncccc3c2)C(=O)NC1=O
InChIKey: FYXCQTJVPMWKNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.36, ALogP 2.72, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CC5)c4c3)c[nH]c2c1
InChIKey: SPLOWPHDUHQFOW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.35, ALogP 3.99, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CC12CCC(Oc1ccnc3ccccc13)CC2
InChIKey: SXWOWNPOPZQQMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.91, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: OFOHMVCGHGFMDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.46, ALogP 6.41, HBA 6, HBD 2, PSA 62.73, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SCYBRAYPNJDWEW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.48, ALogP 3.85, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-WMLDXEAASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1
InChIKey: FYROKBFQIIWVKF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.48, ALogP 5.36, HBA 7, HBD 1, PSA 99.73, QED 0.34
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)NC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MGOPCYIZHYONRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 565.49, ALogP 3.48, HBA 5, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(CCO)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: IFLMZYQVIYKDKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.49, ALogP 2.47, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): O=C(NCC(=O)N1CCOCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: QSBCOULRKRCZJG-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 481.51, ALogP -0.5, HBA 7, HBD 2, PSA 138.01, QED 0.51
Compound (SMILES): COc1ccc(/C(C)=N\OCCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: AIYPQDWWPAHXLY-MOHJPFBDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 418.53, ALogP 3.78, HBA 6, HBD 0, PSA 69.59, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)cn1
InChIKey: HSRURUKCXSZMPN-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 615.75, ALogP 3.18, HBA 9, HBD 3, PSA 147.52, QED 0.22
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21
InChIKey: JTWDQFJHOKLOHG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COc1ccc2occ(/C=C/c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1
InChIKey: ZBRBUGNCQQZBAI-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.39, ALogP 4, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): O=C(O)CCNC(=S)NCCCCc1cc(Oc2cccc(F)c2)ccc1NCc1ccccc1
InChIKey: DJPHTSIHOIGTKJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 41209.75 nM (pChEMBL 4.380000114440918)
Descriptors: MW 495.62, ALogP 5.49, HBA 4, HBD 4, PSA 82.62, QED 0.18
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4)CC3)c2n1
InChIKey: ZYUKGEKHLULSGR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.39, ALogP 4.34, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)c1
InChIKey: ZHSQXZZMKDUQLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.38, ALogP 3.69, HBA 7, HBD 2, PSA 122.37, QED 0.52
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: RACXIEAYJFKQIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2CCOc1cccc2ccccc12
InChIKey: GDXJYLGTEXEMFT-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 518.01, ALogP 8.56, HBA 3, HBD 1, PSA 51.46, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1S(N)(=O)=O
InChIKey: YSAKCDUIGYONMW-QIAUARBPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 6478 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.44, ALogP 2.72, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: BSYAXFZBHCNOSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 346.4, ALogP 4.64, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)C1CCOCC1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: SOEHWCWYSUXLJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.53, ALogP 2.09, HBA 5, HBD 1, PSA 80.64, QED 0.74
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(F)c3)cccc21
InChIKey: AWEGMYOKOYCPMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.43, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): CC(C)(CCc1ccccc1Cl)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: AJXHKYIABGCACH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cscn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MQKBHIPASUSQRC-IHPCNDPISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.68, ALogP 4.98, HBA 8, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(O[C@H](C)c2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: VZVLEUYPQRNNJB-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 69.04, QED 0.74