lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(-c2cncc(-c3ccccc3)n2)ccc1C(F)(F)F
InChIKey: HFHMLEXWKDQOLF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 318.27, ALogP 4.97, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C1NC(N[C@H]2COCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-CGGDQNISSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)C(=O)NC1=O
InChIKey: GIUZWNWLXWXYTH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): C[C@@H](NCC1CN(c2ccccc2)c2ccccc2O1)c1cccc2ccccc12
InChIKey: GEPYFXVBGVLPBJ-PPUHSXQSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 394.52, ALogP 6.09, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@]3(C)OC)cnn12
InChIKey: DYXHKXJLXNTKFI-MZNJEOGPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4cc(OC)ccc43)cc2)[C@H]1NC(C)=O
InChIKey: PHXQOJGEDPYNKI-WIIGKZCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 521.66, ALogP 4.34, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: WWRMHOUDRPTEIJ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 641.91, ALogP 7.95, HBA 5, HBD 1, PSA 92.78, QED 0.14
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cccc(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: UWUWMDTZJHVLSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 699.23, ALogP 7.23, HBA 9, HBD 4, PSA 140.15, QED 0.15
Compound (SMILES): CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: OENWZQMRYIUFTH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.88, ALogP 4.69, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SCNJQFZSGJGVDA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.55, ALogP 4.96, HBA 6, HBD 2, PSA 96.3, QED 0.43
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: ALIABNSQAXJGBW-YYEJWEJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [35S]GTPgammaS from PPLS-HA tagged human GPR88 overexpressed in CHO cells membrane incubated for 60 mins radioligand binding assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.42
Compound (SMILES): Cc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: CJARMIUZBYDZBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6ccc(F)c(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: ATLXJJAEFPYDCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 717.22, ALogP 7.36, HBA 9, HBD 4, PSA 140.15, QED 0.14
Compound (SMILES): CCOC(=O)[C@]1(CS)N[C@@H](C(=O)O)C(C)(C)S1
InChIKey: PUOMKKVEJFJZFE-QUBYGPBYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to bacterial NDM-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.38, ALogP 0.74, HBA 6, HBD 3, PSA 75.63, QED 0.52
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccccc1
InChIKey: JEGXOXOIPRQDMT-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.37, ALogP 2.56, HBA 3, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOC3)C2)cc1
InChIKey: ACLRNCDEYTZTFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2C#N)cc1C(=O)NCCN
InChIKey: WTJYTHDYBFKMIU-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.04, ALogP 5.33, HBA 5, HBD 2, PSA 102.46, QED 0.39
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(N)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: OEKINQHMFQVBBQ-OSIZCDOHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.54, ALogP 3.19, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)ccc1OC
InChIKey: RADZCJCMMQXDPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.6, ALogP 4.14, HBA 6, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(Br)cc1
InChIKey: RMNZCGCTZXGMOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.36, ALogP 3.89, HBA 6, HBD 2, PSA 79.27, QED 0.46
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: YXQQDNTZJAXMNL-NRFANRHFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 585.97, ALogP 5.25, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-n2ccnc2)cc1
InChIKey: QMMNAVKAIUPSEK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.54, ALogP 2.26, HBA 9, HBD 1, PSA 108.32, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)CCCCCCN)c3)oc12
InChIKey: WKHUUAPNAUPBEU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 = 509.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.57, ALogP 5.63, HBA 7, HBD 2, PSA 113.02, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1nn(C([2H])([2H])[2H])nc1-2
InChIKey: RAGWFCJNLPTZOE-WTJPRRJNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 432.49, ALogP 2.91, HBA 9, HBD 2, PSA 117.93, QED 0.57
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(N2CC(F)(F)C2)cc1
InChIKey: HJEZQQXWWAZWEB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 531.98, ALogP 3.36, HBA 9, HBD 1, PSA 93.22, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: ZEAJJEHCOSPUQW-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as IFNalpha induced p-STAT5 level
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 486.54, ALogP 3.2, HBA 10, HBD 3, PSA 128.11, QED 0.4
Compound (SMILES): C[C@H](CC(F)(F)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BAAUSBFPCCBIKT-FHAGEWQDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.56, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): CC(O)CNC(=O)C1CCN(C(=O)c2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: BFCBAFPCVFKSPV-RJVBHCBSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 528.67, ALogP 4.05, HBA 4, HBD 4, PSA 110.77, QED 0.45
Compound (SMILES): C[n+]1cncc(I)c1
InChIKey: XTDXNOKSMWTDMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.46
Compound (SMILES): NC1(COc2cc(F)c3c(c2)CC(CNCCC2CN(c4cnc5c(n4)NC(=O)CO5)C(=O)O2)C3)CC1
InChIKey: XPAXKCIYJFUWIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.54, ALogP 1.54, HBA 9, HBD 3, PSA 140.93, QED 0.43
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIKey: JYACTCGCAUYLSW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 444.53, ALogP 4.75, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): Nc1nnc(-c2ccco2)cc1-c1ccccc1
InChIKey: XDZOPVBNIQCJCD-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.26, ALogP 2.99, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1ccc(NC(C)C)nc1Nc1ccc2[nH]nnc2c1
InChIKey: SNRMBUNHVYHBPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.46, ALogP 2.68, HBA 7, HBD 4, PSA 124.69, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: ALAIYMDMURYRDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): CN1CC[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-DUBGADTFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1
InChIKey: HTQHXVPZJBUCLV-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 hexameric capsid protein by SPR analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 609.59, ALogP 2.56, HBA 7, HBD 1, PSA 142.4, QED 0.28
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5cccnc5)C4)ncnc3n2)cc1
InChIKey: OJMPHPDVYHBNJG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.51, ALogP 3.05, HBA 7, HBD 1, PSA 88.83, QED 0.53
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: KJLHICWSHQCTOG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 957.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 566.02, ALogP 6.23, HBA 8, HBD 4, PSA 125.44, QED 0.17
Compound (SMILES): CC1COC(c2cncc(-c3ccc(C#N)c(F)c3)c2)O1
InChIKey: ZQJPCKHQNFNBRO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 284.29, ALogP 3.19, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZFHLKLQIDSNDHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 566.03, ALogP 6.73, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(C(F)(F)F)cc1
InChIKey: DANBLBWVACCFGQ-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 586.41, ALogP 6.46, HBA 6, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)N1CCC[C@H]1CO
InChIKey: QXORWILICKOUNI-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.86, ALogP 3.57, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)Nc1ccccc1
InChIKey: KXFIKCJHJBQYSX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.56, ALogP 3.34, HBA 8, HBD 3, PSA 146.16, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccs4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XDFWBDRLXAWZJR-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.57, ALogP 3.47, HBA 10, HBD 2, PSA 137.49, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: ALLSOGQLAFFHKM-VQKAUQHZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2134.55
Compound (SMILES): CN(c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: MSTOXQSLZBMLJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 550.62, ALogP 5.98, HBA 8, HBD 4, PSA 151.15, QED 0.19
Compound (SMILES): O[C@@H]1c2c(C3CC3)n[nH]c2N[C@H](c2ccccc2Cl)[C@H]1n1nnc2ccccc21
InChIKey: MPMKBQUANORLNL-VAMGGRTRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.88, ALogP 4.13, HBA 6, HBD 3, PSA 91.65, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3O)c(=O)c3ccccc32)cc1
InChIKey: NMIAETUCWFKGKM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): CC1CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
InChIKey: XEPOYNHLFNATQO-UHFFFAOYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: IL-1beta release assay: The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to active IL-1β. The functional activity of P2X7 compounds was measured by the release of mature IL-13 in the culture medium of THP-1 cells, detected by sandwich ELISA. Cells were maintained in complete growth medium (RPMI 1640+10% HI-FCS+2 mM L-glutamine+1×PS). Every 3 days, the medium was renewed by diluting the cells 1/3 to 1/4 as cell density did not exceed 0.5 million cells per ml (seeding cell density @1×105/ml). THP-1 cells were harvested from the flask in 50 ml by centrifugation for 3 min at 100 g. The cells were resuspended to 2×105 cells/ml in medium supplemented with 0.5 μM PMA and incubated. The cells were washed and resuspended to 1.5×105 cells/ml in medium complemented with 10 ng/ml LPS, and the cells were primed for 4 h at 37° C., 5% CO2. After addition of 20 μL of prediluted test compounds, blank, standard and control reagents, cells were incubated for a further 20 min at 37° C. and stimulated with 0.8 mM BzATP for 30 minutes. The cells were centrifuged, supernatant was collected and the presence of mature IL-1β was detected using Dual human IL-1b kit following manufacturer's instruction. The tetrahydrobenzodiazepine analogs effectively modulated the activity of P2X7 in the cells as measured by the levels of pro-inflammatory cytokine IL-1β, which is released by the activation of P2X7 receptor.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.88, ALogP 3.54, HBA 4, HBD 2, PSA 63.49, QED 0.86
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: WYSSPDNIDZWVNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 608.92, ALogP 6.29, HBA 7, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCC3)nc21
InChIKey: JEXRZFADTJJWAF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 391.4, ALogP 3.42, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): N#Cc1ccc(C2=CCOCC2)cc1NC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: LQRMIZFCJLKWNZ-BIYDSLDMSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.55, ALogP 5.2, HBA 4, HBD 2, PSA 99.42, QED 0.51
Compound (SMILES): O=C(CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: WGONYJLROBQISO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.45, HBA 7, HBD 3, PSA 103.27, QED 0.43
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(C#N)c3)nc(NCC3(N)CC3)nc21
InChIKey: PZIJHMXHNCUNKO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.83, ALogP 2.54, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: ZUOYPKKUCQORTM-QYNLNAJJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.99, ALogP 3.96, HBA 5, HBD 2, PSA 74.69, QED 0.73
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(c2ccccc2F)CC1
InChIKey: DSUGIXHMQNHNRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 576.46, ALogP 6.11, HBA 6, HBD 1, PSA 92.59, QED 0.26
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: LYXIOTQYDYQDCB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 14.66 nM (pChEMBL 7.829999923706055)
Descriptors: MW 610.04, ALogP 6.43, HBA 6, HBD 2, PSA 97.62, QED 0.26
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: SYFLFCXAJNSJDI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: HCSKCYFFHLJNOD-AWYDNWMNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 607.73, ALogP 5.17, HBA 8, HBD 0, PSA 90.52, QED 0.27
Compound (SMILES): CCN(CCO)CCCC(C)Nc1cnc(C(=O)Nc2cc(C)cc3cccnc23)cn1
InChIKey: OABBIJYYEHSJIO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 436.56, ALogP 3.48, HBA 7, HBD 3, PSA 103.27, QED 0.42
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C(F)(F)F)cc5)cc34)C2)cc1
InChIKey: DBSWYQCSXRNOMX-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 526.59, ALogP 5.09, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3cccc(Cl)c3)cc1)CC2.[Br-]
InChIKey: FYYIMDBLXSOZEO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZCZSJYUQIMCWOG-FCSANXPSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 817.01, ALogP 7.24, HBA 12, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): O=C1NC(NC2CCCCC2(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DCJOTKUJWJFCSP-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC(F)(F)F)=C1C
InChIKey: VYXYRDQIAOQQAX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.9, ALogP 5.22, HBA 5, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): C=C(F)C(=O)N1CC[C@H](n2ncc3c(N4CC(N(C)CC)C4)nc4c(F)c(-c5c(C)c(C)cc6[nH]ncc56)c(Cl)cc4c32)C[C@H]1CC#N
InChIKey: LHEGKPALLAFJCN-YADHBBJMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 672.18, ALogP 6.61, HBA 8, HBD 1, PSA 109.97, QED 0.19
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6ccccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: RAKIFLSQZDQCOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.54, ALogP 6.75, HBA 7, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: CCMUJIWAGVVGIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 357.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 525.51, ALogP 4.93, HBA 4, HBD 2, PSA 81.33, QED 0.36
Compound (SMILES): COC(=O)[C@@H](N)CCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UGMFITXTVCKADG-GPNFVODBSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.48, ALogP -1.96, HBA 13, HBD 5, PSA 205.66, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(-c1cccc3ccccc13)n2C
InChIKey: HQKOXVDUAHSOBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.55
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2)COC1
InChIKey: VPEDGTIAOONCJZ-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 451.49, ALogP 4.34, HBA 7, HBD 3, PSA 94.32, QED 0.58
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: NGIUEWQDJPVTOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.36, ALogP 2.69, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(CC3CCCCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: SHMYSMSWOPTUHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 379.55, ALogP 4.63, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-IBGZPJMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CSc1nccn1-c1ccc(C(=O)O)cc1
InChIKey: ZCICHLBTRTUUKQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 234.28, ALogP 2.29, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2cc(Sc3ccccc3)ccc12
InChIKey: OZZIDWFSNBBTLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.41, ALogP 4.01, HBA 6, HBD 2, PSA 111.28, QED 0.62
Compound (SMILES): Oc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: RANJHSJVUHMQAF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.52, ALogP 3.38, HBA 9, HBD 3, PSA 117.01, QED 0.31
Compound (SMILES): CCOc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: VDZFJGBNFBEPBN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.44, ALogP 2.96, HBA 7, HBD 1, PSA 98.58, QED 0.59
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: WZUXJAUBKKDABN-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 588.97, ALogP 4.91, HBA 8, HBD 2, PSA 134.13, QED 0.27
Compound (SMILES): COc1cc(OC)nc(NCCN(CC2CC2)C(=O)c2nc(C3CC3)oc2-c2cccc(C)c2)n1
InChIKey: YDNOQERODFOXJI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.57, ALogP 4.3, HBA 8, HBD 1, PSA 102.61, QED 0.44
Compound (SMILES): CN(c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
InChIKey: PQGNKFPVNFDEDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.59, ALogP 4.66, HBA 8, HBD 3, PSA 130.64, QED 0.31
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1C
InChIKey: AKTCVLPOZVXXJU-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: NFRXZIOVKXQHSF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): CN(c1ncccc1CNc1cccc(-c2nc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: QPQVHWVHICSFLT-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-RCZSKKKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor stably transfected in CHO cells assessed as decrease in DAMGO induced receptor activation by cAMP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc3c(c2)CCO3)c2ccc(OC)cc12)C(=O)O
InChIKey: MMKWEHLTLWLVDJ-RJSZUWSASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.44, ALogP 2.84, HBA 6, HBD 1, PSA 94.83, QED 0.68
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: MBVZCWDDTQDBJD-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 389.54, ALogP 4.8, HBA 3, HBD 2, PSA 41.49, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cccc(F)c2)o1
InChIKey: ZFRKHCKKEAQDIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.17, ALogP 2.78, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc2c(cnn2CC[Se][Se]CCn2ncc3cc([N+](=O)[O-])ccc32)c1
InChIKey: NXELBFRJPDJJSU-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.28