lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1-c1cc(OC)cc(OC)c1
InChIKey: FDRXCDNWLQETEF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 716.91, ALogP 5.17, HBA 12, HBD 3, PSA 133.42, QED 0.17
Compound (SMILES): CC(C)c1cc(CCN2CCc3cccc(C(=O)O)c32)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: CQQFREVZNRVIIM-RUZDIDTESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.56, ALogP 5.17, HBA 4, HBD 2, PSA 75.79, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1C[C@H](O)C1
InChIKey: VASPNVMBWNYUAH-KYZUINATSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.3, ALogP 2.31, HBA 8, HBD 2, PSA 111.97, QED 0.73
Compound (SMILES): Cc1c(COc2ccc3cc(CN4C[C@@H](O)C[C@H]4C(=O)O)ccc3c2)cccc1-c1ccccc1
InChIKey: PKZQGWCXKQWIRO-WNJJXGMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 5.41, HBA 4, HBD 2, PSA 70, QED 0.38
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cccc(C(N)=O)c3)nccc12
InChIKey: QDVXIKCRLRWTCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.46, ALogP 3.02, HBA 6, HBD 1, PSA 90.57, QED 0.72
Compound (SMILES): [O-][S+]1CCN2CCNCc3ccc(Cl)c1c32
InChIKey: YJKLBXMROJYAFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 256.76, ALogP 1.37, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1ccc(CCc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: HJRHEYQUTCNSLR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.59, ALogP 4.92, HBA 5, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIKey: QYUVXKWNICUICM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 495.03, ALogP 5.98, HBA 7, HBD 2, PSA 82.62, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3cc(NC(C)=O)ccc3F)C[C@H]2C)c(F)c1
InChIKey: BRPDMPOGRWGGPQ-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 445.47, ALogP 3.31, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)C1CCCC(=O)N1
InChIKey: SLKUTPSFHQUWLD-DJNXLDHESA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.61, ALogP 0.86, HBA 6, HBD 3, PSA 125.43, QED 0.56
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21
InChIKey: NUJYYEAMPPTRFU-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.01, ALogP 3.57, HBA 6, HBD 2, PSA 77.31, QED 0.63
Compound (SMILES): COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1C
InChIKey: IDMJTBMNPAGABQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 485.98, ALogP 5.46, HBA 7, HBD 0, PSA 77.77, QED 0.29
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2o1
InChIKey: LEFAODUIKSZMKV-LDADJPATSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.84, HBA 5, HBD 1, PSA 84.56, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIKey: GILWTVLGHCFELD-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 265.27, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2ccc(C(=O)O)cc2-c2c[nH]c1n2
InChIKey: ZGZWJGAOZLSBCD-QFFNKDRLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 558.99, ALogP 3.95, HBA 8, HBD 4, PSA 167.78, QED 0.21
Compound (SMILES): Cc1nc2c(OCc3ccc(-c4ccc(F)cc4)cc3)cccn2c1-c1ccc2c(=O)n(C)oc2c1.Cl
InChIKey: FPJPYSLSIXRPBA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.51, ALogP 6.14, HBA 6, HBD 0, PSA 61.67, QED 0.3
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccnc1
InChIKey: UWUNYOLFEWOXPK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: FPILCJQVCVIRHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.72, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)CN2C(=N)NC[C@@H]2CC(C)C)cc1
InChIKey: LLBOYUQWZGNOOB-PMACEKPBSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.6, ALogP 2.84, HBA 4, HBD 4, PSA 105.52, QED 0.48
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: WGZBSMWSGOJXPI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.54, ALogP 5.22, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)N1CCCC1
InChIKey: NDTZTKPEBGCHCC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 4.31, HBA 7, HBD 2, PSA 105.26, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3[C@H](C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCC3(C)C)cccc12
InChIKey: HITJNGRAHPUZAW-YCVJPRETSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by Dansyl fluorescence based assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 693.87, ALogP 2.79, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)NO)[C@H](c2ccccc2)C1
InChIKey: HVCBSZZKWHLAJI-MSOLQXFVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.41, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C1C=C(c2cccnc2)C(=O)c2c(CCNCCc3ccccc3)c[nH]c21
InChIKey: FQEIZMGTSXHJLY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 3.25, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZYJNOYAZLFPWBD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD2 BD1 (1 to 473 residues)/BD2 Y386A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.52, ALogP 5.62, HBA 7, HBD 0, PSA 75.2, QED 0.34
Compound (SMILES): OC[C@H]1Oc2ccc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3ccc4c(c3)O[C@H](c3ccc(O)c(O)c3)[C@@H](CO)O4)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: SNSZEFPBNADANW-ZVLRDVKFSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using 4-methylumbelliferyl-beta-D-glucuronide hydrate as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 658.66, ALogP 4.33, HBA 12, HBD 6, PSA 176.76, QED 0.16
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: LIPVCPUZWNTQHV-SAIUNTKASA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPX2 (unknown origin)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 763.9, ALogP 3.06, HBA 10, HBD 5, PSA 189.81, QED 0.17
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: IPYFJECFWZHYRN-RQZCQDPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.73, ALogP 2.98, HBA 3, HBD 2, PSA 70.14, QED 0.58
Compound (SMILES): O=C(N[C@]12C[C@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-SGTLLEGYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 5303 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)C(F)(F)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: HLRLPYYEIHNJIZ-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.57, ALogP 4.52, HBA 7, HBD 1, PSA 80.99, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: UEOYRTWNORFJAG-KRWDZBQOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.83, ALogP 3.41, HBA 3, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3cccc(OC)c3F)C[C@H]2C)c(F)c1
InChIKey: LBHIDNXBFPLGEI-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCn1ncc(C(=O)c2cc(Cl)c(N(C)S(=O)(=O)N(C)C)cc2OC)c1O
InChIKey: IIRPWNANQNICOO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.89, ALogP 1.74, HBA 7, HBD 1, PSA 104.97, QED 0.69
Compound (SMILES): C=CCSCC(NC(=O)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: IIGPWJYDRUAYMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 594.21, ALogP 6.61, HBA 7, HBD 3, PSA 96.01, QED 0.13
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)NC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: BYQJMXFDNSVOHH-YZRVESPRSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1747.94
Compound (SMILES): CNC(=O)c1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2.Cl
InChIKey: FPTYPUVPBNGQFH-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 392.29, ALogP 2.77, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): O=C1c2ccc(Cl)cc2CCN1c1cccnc1
InChIKey: FBEWBUQUJHVHSR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 5002 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.71, ALogP 2.94, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: YQXVSMVTZYJJDH-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 4.24, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): O=C1C=CC(=O)C(c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)=C1
InChIKey: GMZGPFUIAGTBKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 373.41, ALogP 2.14, HBA 5, HBD 0, PSA 70.58, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: TYSFBJXSXYPXCI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 731.81, ALogP 4.61, HBA 8, HBD 3, PSA 174.26, QED 0.15
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2cccc(NC)c2)c1=O
InChIKey: QHBRTCOBYVKEPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.44, ALogP 1.58, HBA 5, HBD 3, PSA 92.23, QED 0.72
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1F)c1cccnc1
InChIKey: UGEUTSGSNLTINW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 264.69, ALogP 3.15, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CCc1cccc(NC(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)c1
InChIKey: XGKXJLXYICZCKX-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.55, ALogP 4.53, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC(CN(C)C)C3)cnc12
InChIKey: WONOJZQLBKKLIP-CYBMUJFWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.36, ALogP 4.05, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): O=C1NCc2c1nc(-c1ccc(F)cc1)c1ccccc21
InChIKey: DJMPHDOJUUQRNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.29, ALogP 3.28, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C1c2ncccc2-c2cnn(-c3ccccc3)c21
InChIKey: GYEISCTYBUTUMS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 2.48, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IBEYKGQZOVQASZ-ZIIYYELXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4S(=O)(=O)C3CC3)n2)cn1
InChIKey: AQNIGKMKZXSRSH-KBPBESRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.45, ALogP 0.5, HBA 8, HBD 0, PSA 108.01, QED 0.75
Compound (SMILES): CCC(CC)NC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: HGGKVRQYKXRUFX-QGZVFWFLSA-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 PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 616.12, ALogP 5, HBA 8, HBD 2, PSA 132.28, QED 0.24
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: KYHBOCPBDZSRTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.56, ALogP 1.66, HBA 9, HBD 3, PSA 153.64, QED 0.35
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): NC1CN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)C1
InChIKey: OZRJBPZNFPFSSJ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 385.85, ALogP 2.06, HBA 5, HBD 2, PSA 98.65, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(C[C@@H](O)[C@H](Cc1ccccc1)NCCN1CCOCC1)C1CC1
InChIKey: OAEOEORHWADPBR-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 541.64, ALogP 2.75, HBA 6, HBD 2, PSA 82.11, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: RRYSRGHPUWPQCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.85, ALogP 3.07, HBA 8, HBD 3, PSA 129.57, QED 0.53
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: GLJNFDHGTNKTJR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His-tagged p300 HAT (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli using biotinylated H3(1-21) peptide as substrate preincubated for 30 mins followed by biotinylated H3(1-21) peptide addition in presence of AcCoA and measured after 1 hr by scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.53, ALogP 3.57, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)nn1
InChIKey: MRNTVKMJZZRJHO-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 564.99, ALogP 2.76, HBA 12, HBD 1, PSA 146.48, QED 0.28
Compound (SMILES): C#CCN(C)Cc1cc2cc(OC)c(OC)cc2oc1=O
InChIKey: NPTPYGSJZJTHBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.31, ALogP 1.88, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): N[C@H](c1ccccc1)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: NJGDCFHXTIVBSQ-LJQANCHMSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs in presence of oleate by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.45, ALogP 4.6, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cscn1
InChIKey: JWWIADYVLMPROS-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 383.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.26, ALogP 3.26, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cc1cccc(Nc2ccccc2COCc2cc3cc(F)ccc3n2S(C)(=O)=O)c1C
InChIKey: KQWYTSJIOZXRPI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in baculovirus infected Sf9 cells using [3H] cAMP as substrate after 30 min by scintillation proximity assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.55, ALogP 5.67, HBA 5, HBD 1, PSA 60.33, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: KQXZGKZWSZDWBD-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.07, QED 0.35
Compound (SMILES): CC(O)(C#Cc1ccc(N2CC3CC2CN3)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: AVFCDBRJBKTFKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 199.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.56, ALogP 2.97, HBA 8, HBD 4, PSA 101.99, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(C)n[nH]1
InChIKey: BOTXQJAHRCGJEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.17, ALogP 0.89, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: YULLFCKYQFTWEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.98, ALogP 4.01, HBA 8, HBD 4, PSA 120.51, QED 0.32
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)NC3CCCCC3)cc2c1
InChIKey: OHYXQNOAJGDDGG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.55, ALogP 3.15, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)c1
InChIKey: JGLSIZXCTVKDFM-OHBSULSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 465.5, ALogP 3.07, HBA 8, HBD 0, PSA 75.69, QED 0.49
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc3nc[nH]c3c2)c1=O
InChIKey: RHLBSOWAIKQPDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.39, ALogP 1.02, HBA 5, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2cc(Cl)cc(Cl)c2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: QZWDGSJQLWUXMW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.31, ALogP 4.11, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): CCCn1c2c(c3ccc(OC)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: LJHQDWWGUFRESW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.43, ALogP 3.99, HBA 5, HBD 0, PSA 49.05, QED 0.56
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cc(F)cn12
InChIKey: FGTPVRPBOOBOKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.52, ALogP 3.59, HBA 7, HBD 0, PSA 45.78, QED 0.43
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1ccc(F)cc1
InChIKey: JYQRYTOOECFYHM-GGAORHGYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.43, ALogP 4.93, HBA 2, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OOHSFJBWQHJQBM-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.51, ALogP 3.77, HBA 4, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@@H]5CO)n4)cccc3C2=O)C(=O)N1
InChIKey: HQIHAVBDCVQJOE-IKJXHCRLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) in HEK293 cells cotransfected with eGFP by flow cytometry based mCherry reporter gene analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.52, ALogP 0.25, HBA 9, HBD 4, PSA 156.86, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Cl)CNCC2
InChIKey: KWMPIDLQTXFNFF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 303.79, ALogP 3.33, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccnc(-n3ccnc3C)c2)cc1
InChIKey: REJWICBGFGQVML-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 2 hrs in presence of ATP by fluorimetric plate reader assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 379.42, ALogP 3.07, HBA 6, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: AJMKQEFVUBBYPA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 186.74 nM (pChEMBL 6.730000019073486)
Descriptors: MW 431.47, ALogP 2.63, HBA 8, HBD 3, PSA 142.61, QED 0.54
Compound (SMILES): COc1cccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc12
InChIKey: QWVPYCDANLDVNL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.36, ALogP 1.41, HBA 7, HBD 2, PSA 110.77, QED 0.66
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: LNLXANGRXUGBFO-AGBXIKQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 604.66, ALogP 0.1, HBA 8, HBD 7, PSA 218.88, QED 0.12
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1NC(=O)c1ccccc1
InChIKey: JWRLUAFNLKJWLR-CALCHBBNSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.59, ALogP 5.23, HBA 7, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CCCCCCC/C=C/C(=C\C=C\C(=O)O)COC(C)=O
InChIKey: JTDBVAYGXJVBEC-NSLQXCKESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after every 30 secs for 10 mins by photometric method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 294.39, ALogP 4.03, HBA 3, HBD 1, PSA 63.6, QED 0.27
Compound (SMILES): N[C@H]1C[C@@H](N2CCC(F)(F)C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIKey: GVZIPURYHIWHSI-DGAVXFQQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.31, ALogP 3.39, HBA 3, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UZVLTXWOABEUQB-IZZNHLLZSA-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: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 601.69, ALogP 3.38, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)C2CC2)cc1
InChIKey: VREGDNSPRKVJEP-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.62, ALogP 1.86, HBA 6, HBD 2, PSA 108.41, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: BAOURYZGDRVTKL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.17, ALogP 3.78, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3C[C@@H](O)CN3)nc12
InChIKey: GANCMNWNJFMYQC-DLBZAZTESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 380.5, ALogP 2.6, HBA 7, HBD 4, PSA 86.51, QED 0.5
Compound (SMILES): C[C@@H]1COCCN1c1cc(C(C)(O)C(C)(C)C)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: JEKFZLKMYTUJAS-HNNQXCQYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.51, ALogP 3.5, HBA 6, HBD 2, PSA 87.16, QED 0.71
Compound (SMILES): COC(=O)c1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1
InChIKey: IBHFUIWQQJJFHJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.56, ALogP 4.26, HBA 7, HBD 3, PSA 113.18, QED 0.35
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: XFWPZNMRLOWXAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.59, ALogP 7, HBA 3, HBD 1, PSA 47.56, QED 0.24
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccccc3)cc2)N1
InChIKey: CTMFBXXABDBMPT-CVEARBPZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCOCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: GIFCUWIWLNHZIP-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 798.9, ALogP 2.75, HBA 14, HBD 3, PSA 205.08, QED 0.08
Compound (SMILES): CCN1CCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
InChIKey: RCIZJWZKPFDMTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.61, ALogP 3.56, HBA 8, HBD 3, PSA 93.2, QED 0.38
Compound (SMILES): C=C(OC)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: DFGKZGMPZJULDC-DQEYMECFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 616.17, ALogP 4.41, HBA 9, HBD 0, PSA 98.06, QED 0.27
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccc(-c5ccncc5)cc4)cc3c2=O)c1
InChIKey: YYUUYJNQWMDDKG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 5.24, HBA 6, HBD 0, PSA 57.01, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CCCN(C)C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: HZSHCQWUWVTPNB-BMEMPSSTSA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1569.91
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(-c3ccccc3)c12
InChIKey: LDYQYDPPCHEKQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 225.25, ALogP 2.23, HBA 2, HBD 2, PSA 61.54, QED 0.67