lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: BEWAPTMRQKYOSC-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): Cc1ccccc1Cc1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: PJRIAEASQYXDCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.35, ALogP 3.44, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cn4cccnc4n3)NC(=O)NC1=O)C2
InChIKey: BKRURBSYJNMCSC-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 392.38, ALogP 0.43, HBA 7, HBD 2, PSA 117.93, QED 0.62
Compound (SMILES): CCNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
InChIKey: VVXPSZATHARNGO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.89, ALogP 3.78, HBA 5, HBD 2, PSA 82.53, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=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](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PSSHNJBEOFLBPN-FXRUNAACSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1061.39
Compound (SMILES): CON(Cc1cccs1)C(=O)COc1ccc(C)cc1
InChIKey: YDRPQZVKRSVVHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.37, ALogP 3.03, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccc(F)cc2F)ccc2cccnc12
InChIKey: JTEKYRRZNWCLRX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.36, ALogP 4.21, HBA 5, HBD 2, PSA 70.93, QED 0.57
Compound (SMILES): N#CC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C1
InChIKey: VSDIOQPZNDOJEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.45, ALogP 3.89, HBA 2, HBD 0, PSA 44.1, QED 0.83
Compound (SMILES): CCOP(=O)(OCC)C(=Cc1c2ccccc2cc2ccccc12)P(=O)(OCC)OCC
InChIKey: FFBFZSFLAOADHS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human LS180 cells assessed as P-gp induction by measuring intracellular accumulation of rhodamine 123 preincubated for 48 hrs followed by rhodamine 123 addition after 40 mins and measured after 90 mins by fluorescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.45, ALogP 7.82, HBA 6, HBD 0, PSA 71.06, QED 0.21
Compound (SMILES): CNC(=S)NCCc1cccc2ccc(OC)nc12
InChIKey: FPFPKUKYJJZJQT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 275.38, ALogP 1.88, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): CNCCc1cccc(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)c1
InChIKey: KEPBNLNMMDPHDG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 405.43, ALogP 3.32, HBA 7, HBD 1, PSA 83.3, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZCBXYIZYCUOYFO-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.48, ALogP 3.46, HBA 3, HBD 2, PSA 71.92, QED 0.71
Compound (SMILES): Cn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIKey: WVUIDMSDVBFLOG-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 587.56, ALogP 3.46, HBA 9, HBD 0, PSA 115.87, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(Oc1ccc(F)c(Cl)c1)nn2CC1CCNCC1
InChIKey: NNQNLIXHDLUEKW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.82, ALogP 2.99, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2cnccc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: AMUOVZOGACNWEZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 3.56, HBA 4, HBD 1, PSA 82.85, QED 0.78
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(N)C3)c2n1
InChIKey: MHYXMWPAQOHZQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.11, ALogP 3.49, HBA 4, HBD 2, PSA 86.93, QED 0.68
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCC(F)(F)F)cc1
InChIKey: XCOLFLWIXIBLIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 619.49, ALogP 6.34, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: UYMBIBLZLAJMQD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 404.3, ALogP 5.16, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)n1
InChIKey: GJYYBRPTBQFCBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C(C)C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RXFBTXPHTLYHDW-FVGBQIPRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 618.1, ALogP 5.15, HBA 9, HBD 4, PSA 168.81, QED 0.22
Compound (SMILES): CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: VYDAYHIWIXPVDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.53, ALogP 5.53, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QKAAJLROWGJXLZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.55, ALogP 4.38, HBA 7, HBD 2, PSA 118.87, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC1(O)CC(=O)c2c(O)cc(O)cc2O1
InChIKey: PQLDGVVHXUHEEY-HZJYTTRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.59, ALogP 6.57, HBA 5, HBD 3, PSA 86.99, QED 0.23
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: YZMVAFHWPQDLOE-SSEXGKCCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 834.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: WENKWILGANDPAY-PMHOUCLDSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1409.66
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(Oc3cccc(COc4ccccc4CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c3)cc2)c1
InChIKey: IEHHDCJODKNINL-UMSFTDKQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 705.74, ALogP 7.43, HBA 9, HBD 3, PSA 163.84, QED 0.05
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc4c(c3)OCO4)nn12
InChIKey: MJILHISTIJLOCQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 296.25, ALogP 0.69, HBA 7, HBD 2, PSA 110.19, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)cc1
InChIKey: VDYZJBVNSKNFOZ-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 565.61, ALogP 5.13, HBA 5, HBD 5, PSA 138.34, QED 0.16
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)nn(C)c2=O)nc1
InChIKey: GAWFVJJKCKNYLD-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 665.8, ALogP 2.97, HBA 12, HBD 2, PSA 133.88, QED 0.3
Compound (SMILES): COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1
InChIKey: DGEVGQKNMPFAGC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 367.45, ALogP 2.84, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIKey: OSAWFUCUZJNEID-CQSZACIVSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human full length N-terminal His6-tagged BMX expressed in Sf21 cells preincubated for 5 mins followed by biotinyl-beta Abeta Abeta AEEEPQYEEIPIYLELLP substrate addition after 30 to 60 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 427.49, ALogP 2.35, HBA 8, HBD 1, PSA 112.57, QED 0.66
Compound (SMILES): COc1cc(CCNc2nc(CCc3ccccc3)nc3sc(C(=O)O)c(C)c23)cc(OC)c1
InChIKey: KSWASNXABISKDF-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.59, ALogP 5.15, HBA 7, HBD 2, PSA 93.57, QED 0.33
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1
InChIKey: PFJXMROQYHTWLP-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.38, ALogP 4.19, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=c1c2[nH]c3ccccc3c2nc(SCCCC2CCCCC2)n1-c1ccccc1
InChIKey: VOQYUXKFFIQIAC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.58, ALogP 6.32, HBA 4, HBD 1, PSA 50.68, QED 0.23
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cn[nH]c(=O)c12
InChIKey: XXDVOJXVRUJACY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.42, ALogP 3.7, HBA 5, HBD 2, PSA 104.91, QED 0.51
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCCCC3)c12
InChIKey: SJZOSIMVHNPFLY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 242.29, ALogP 1.4, HBA 5, HBD 2, PSA 94.62, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4ccc(C)cc4C)cc3)ncc2F)c1
InChIKey: YWLSSYUAVNBZIZ-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 386.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.56, ALogP 7.01, HBA 5, HBD 3, PSA 78.94, QED 0.19
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)c1nc2ccc(Cl)cc2c(O)c1C
InChIKey: FBLFDJXIBWDYDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.87, ALogP 3.81, HBA 5, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC1(C(=O)O)CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC1
InChIKey: BPPSSSIVWFKTLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 538.53, ALogP 5.39, HBA 7, HBD 3, PSA 135.5, QED 0.31
Compound (SMILES): Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(O)nc3)nc(C)c2c(=O)[nH]1
InChIKey: ZWXQAHDRKKDXJP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 337.34, ALogP 1.5, HBA 7, HBD 3, PSA 124.85, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIKey: ZVQVPCXMYNBDDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.95, ALogP 4.57, HBA 4, HBD 4, PSA 111.29, QED 0.31
Compound (SMILES): CCC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
InChIKey: RXKVPMGZIYHAPV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.62, ALogP 1.96, HBA 7, HBD 2, PSA 129.14, QED 0.43
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: DBWMLBRAKAXKTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 589.01, ALogP 4.4, HBA 9, HBD 1, PSA 142.31, QED 0.29
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(NCCN4CCCC4)c(F)cc2c3=O)cc1
InChIKey: QXPCVUWIQSEOSO-LKUDQCMESA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 560.72, ALogP 4.45, HBA 7, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: TUFAAIQZJVNIDX-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 398.37, ALogP 4.34, HBA 4, HBD 2, PSA 88.52, QED 0.64
Compound (SMILES): CC(CCN(C)CC12CC3CC(CC(C3)C1)C2)Nc1ccnc2ccccc12
InChIKey: LZXZNEZVGBAWSY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.58, ALogP 5.57, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1C=O
InChIKey: FUMPEDDWSGMBOW-FYVJEAPESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 553.27, ALogP 4.88, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC(C)CC3)c2c1
InChIKey: QGUSEFHMLNWVFB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.51, ALogP 4.31, HBA 5, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PKYAUFYPURMQOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 693.71, ALogP 6.37, HBA 10, HBD 1, PSA 117.04, QED 0.15
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cccnc2)c1
InChIKey: JATBCOCREUORID-BQYQJAHWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2c(c1)OCCO2)NO
InChIKey: LBVNPCOSHCHGIF-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.28, ALogP -0.76, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(CC(=O)OC)cs3)c(=O)oc2c1
InChIKey: KXUHDMCLDKCVTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 3.48, HBA 7, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1
InChIKey: UFPLITKEOZAOLA-QFIPXVFZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of recombinant mouse SPHK2 using sphingosine as substrate in presence ATP
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.57, ALogP 5.82, HBA 4, HBD 2, PSA 92.03, QED 0.26
Compound (SMILES): N#Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: PYZRZRBXQIKWBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.47, ALogP 4.69, HBA 6, HBD 1, PSA 75.76, QED 0.54
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: AMSPZKSXSPYIAJ-MFKMUULPSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.73, HBA 4, HBD 3, PSA 95.86, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cccc5c4ccc[n+]5[O-])c4c(n3)CCNC4=O)c2)c1
InChIKey: TWIVUTCFBOYKFZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 541.61, ALogP 5.12, HBA 5, HBD 3, PSA 110.06, QED 0.2
Compound (SMILES): Cc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)o1
InChIKey: WUUFRHDGMGOLPE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.51, ALogP 6.44, HBA 3, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): CN(c1ccc2c(ccc(=O)n2C)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HSXBCFYYZSGVMH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.4, ALogP 2.24, HBA 5, HBD 0, PSA 83.17, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cc(Cl)cc(C(F)(F)F)c3)no2)cc1
InChIKey: PNADPKRTRIDUFK-NDZAJKAJSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 474.87, ALogP 6.49, HBA 6, HBD 1, PSA 91.28, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc2c(c1)OCCCO2
InChIKey: DGHCBRIMRZCILO-AWQFTUOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 381.21, ALogP 3.62, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc1C(N)=O
InChIKey: HEBJGQDORMSDGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.41, ALogP 3.56, HBA 4, HBD 2, PSA 102.25, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1ccccc1Sc1ccccc1
InChIKey: AFBNKGAICKFPSL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.43, ALogP 3.13, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC1(C)Oc2cc(C#Cc3c(Cl)cccc3Cl)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: VZUQRSUGYNSQCI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 497.78, ALogP 7.87, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)O3)cc1
InChIKey: LNXNYEAKCKVBMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.53, ALogP 4.79, HBA 9, HBD 1, PSA 101.03, QED 0.5
Compound (SMILES): COc1nccc(N(Cc2ccc(/C=C/CN3CCC(N4CCCCC4)CC3)cc2)CC(C)(C)C)n1
InChIKey: HNPLGOVWPYYKGI-CMDGGOBGSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.72, ALogP 5.5, HBA 6, HBD 0, PSA 44.73, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIKey: LVBBBPQEVDEZGS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.31, ALogP 5.24, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CCC(NCc1cnn2cc(C)cnc12)c1ccc(OC)cc1
InChIKey: YOBOQOXJNUJHCG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 3.29, HBA 5, HBD 1, PSA 51.45, QED 0.76
Compound (SMILES): Cc1ccc(CS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIKey: HDNNQWNFMYYIPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.8, ALogP 2.67, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CC6CCC5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: AXUXZTJPDQPAER-VNLDLUEJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 439.52, ALogP 1.56, HBA 10, HBD 3, PSA 123.14, QED 0.55
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CCN(Cc3ccccn3)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: ZJQDDMLOLYZIRX-RCJYHHAWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1009.29
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIKey: XZWBEFJFPTVWRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.94, ALogP 4.3, HBA 6, HBD 2, PSA 103.08, QED 0.53
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WJPVMULOZOTBKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.62, ALogP 3.91, HBA 5, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): CCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1
InChIKey: ICQXQZUVCBUGLO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 460.64, ALogP 4.37, HBA 7, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): Cc1nnc(-c2cccc(CN3CCN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)CC3)n2)o1
InChIKey: KXGAQPJJCHWIRY-CVXIRMMQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 552.68, ALogP 3.79, HBA 8, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNC[C@@H]3C)nc3ccc(Cl)cc23)n[nH]1
InChIKey: REYHGZRMWPEZMQ-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki > 4520 nM (pChEMBL 5.34499979019165)
Descriptors: MW 385.86, ALogP 2.49, HBA 6, HBD 3, PSA 98.83, QED 0.64
Compound (SMILES): CC(CCCNCc1ccc(-c2csc3ccc(C#N)cc23)cc1)Nc1ccnc2ccccc12
InChIKey: CWGVTFSJMAHGLD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.65, ALogP 7.36, HBA 5, HBD 2, PSA 60.74, QED 0.22
Compound (SMILES): Cn1c(C#N)ccc1-c1c(F)cc(O)cc1F
InChIKey: QRFRTIUIJGMYDE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 234.21, ALogP 2.55, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIKey: NFKWGHWETIKTKU-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 496.45, ALogP 6.35, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H](C2)C(=O)N1
InChIKey: CWJRAORYFGLJQT-RSGSHXSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 663.78, ALogP -0.63, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2ccccc2)cc1
InChIKey: YNVBYYNMNMDZQK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 516.6, ALogP 4.6, HBA 7, HBD 2, PSA 128.17, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1csc2ccccc12.Cl
InChIKey: RQSYPTQAXSVGJR-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.43, ALogP 6.07, HBA 2, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(N)cc2Cl)cc1
InChIKey: DCJCGOACDUCMOP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 316.83, ALogP 4.15, HBA 2, HBD 2, PSA 55.12, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(Oc3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])C1C2
InChIKey: ZYHSNRAANDDKFM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 523.54, ALogP 3.45, HBA 10, HBD 1, PSA 153.86, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(NC(C)=O)c2)c(C(F)(F)F)c1
InChIKey: KJQZWIYMKVZDHE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.34, ALogP 3.6, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: LHAWBHQZJPVJOJ-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)C(C)(C)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: XNTBPVTVUJMUPY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.57, ALogP 5.69, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccon3)n3cnnc23)cc1
InChIKey: NHEDTNZNXFLRCK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.42, ALogP 2.93, HBA 8, HBD 1, PSA 95.28, QED 0.56
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)on1
InChIKey: ZKWFYUWVTRWSOV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.37, ALogP 2.37, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N(CCOC)CCOC)cc3)ncc2F)c1
InChIKey: ASEPSYLPAFHCSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.58, ALogP 3.73, HBA 9, HBD 3, PSA 126.94, QED 0.25
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(C2CCC(F)(F)CC2)C1
InChIKey: AYBCRDPWFPGRPP-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.51, ALogP 3.11, HBA 6, HBD 2, PSA 100.09, QED 0.52
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(N)cc3)n2)c1
InChIKey: JUSMKRLXJZILHS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.42, ALogP 3.17, HBA 7, HBD 2, PSA 107.95, QED 0.51
Compound (SMILES): Cn1c2ccc(-c3ccc(-c4ccccc4)cc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: ZQEPMFUWIJNSHW-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.77, ALogP 7.75, HBA 6, HBD 1, PSA 68.92, QED 0.15
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3cccc(CC(=O)O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: DBCDVNKPJCGLLK-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 496.49, ALogP 5.06, HBA 5, HBD 3, PSA 125.02, QED 0.45
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CCC(=O)NO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: SOTWTSGQNFCYMB-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.48, ALogP 2.2, HBA 6, HBD 4, PSA 131.33, QED 0.27