lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)NNC(=O)c1ccccc1
InChIKey: NHVRFKZMNQDRCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.53, ALogP 2.59, HBA 7, HBD 2, PSA 105.98, QED 0.25
Compound (SMILES): O=C(O)c1ccc2sc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)nc2c1
InChIKey: HLQBHOCJKWWLRM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 576.48, ALogP 7.36, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): CCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: MCISCPBMOQIERU-JSJOAQFKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 475.71, ALogP 7.04, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): COc1ccc(-n2cnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: MSKNRILHKYZYNB-VXGBXAGGSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: QTRDWBVLHZGUCW-WTMYFBLBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 834.98, ALogP 6.98, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CN(C)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIKey: LDFGXPKEEJPITD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 300.38, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.75
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CCCN2)cc1
InChIKey: IYBDUPBYROYNSB-ICXZBYPLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.64, ALogP 4.33, HBA 4, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1
InChIKey: HAMJUOWMJKLAIE-XVQBVDMMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using PASVPPSPSLSRHSSPHQpSED as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 381.35, ALogP 1.77, HBA 8, HBD 4, PSA 152.11, QED 0.21
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(-c4cc(C)no4)nc23)ccn1
InChIKey: NQWLWLRZBQNAJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 337.34, ALogP 2.77, HBA 8, HBD 0, PSA 87.57, QED 0.57
Compound (SMILES): CCC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: CHOCLJYKJFQVQC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.9, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ALFSTLSOVTTZSF-LVWMUUFCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 822.05, ALogP 6.12, HBA 5, HBD 6, PSA 165.06, QED 0.02
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cccnc12
InChIKey: MJSSXOWVNOPLFT-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 577.68, ALogP 2.34, HBA 7, HBD 4, PSA 147.75, QED 0.22
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(C)c(=O)c32)C1
InChIKey: CGXPWDCZIOWICL-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.53, ALogP 3.52, HBA 8, HBD 1, PSA 108.27, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C(C)C)Cc3cc(Cl)ccc32)CC1
InChIKey: IYOLTHBDMGBDJW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.99, ALogP 4.08, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(Br)c2)CC1
InChIKey: OMFZXSDEQMDGCF-NSHDSACASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.3, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: ZRZXCIYQCOHGMQ-SGZJGTLXSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1321.58
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-QYYSHDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C
InChIKey: QLZBJJROQIBXRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 412.56, ALogP 5.99, HBA 6, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: WVJLADMGJAZTAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CN[C@]1(C(=O)OC)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BWAJOEQBPYCWCG-KEFSCGHKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 480.52, ALogP 3.88, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3ccnc(O)c3)CC2)cc1
InChIKey: SXGVLMHLRBIAEI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.65, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)CCl)nc2)c1Cl
InChIKey: NYHIQYJMJPLYCG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511.79, ALogP 5.61, HBA 7, HBD 2, PSA 94.6, QED 0.36
Compound (SMILES): CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(Cl)cc1
InChIKey: LESMKNRKLCRCJU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.86, ALogP 3.43, HBA 5, HBD 1, PSA 95.05, QED 0.68
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC[C@H](N(C)C)C2)n1
InChIKey: CORINSIPRISQBV-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5[nH]c(Cc6ccccc6)nc5c4)c23)ccc1OCCO
InChIKey: UHXMARJQLILHMW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 545.6, ALogP 5.33, HBA 7, HBD 5, PSA 140.84, QED 0.15
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: SQGNZRHAKXSLOB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 544.63, ALogP 7.11, HBA 6, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)c1ccc([C@H]2C[C@@H]2NCC2CCN(CCCc3ccc(C(=O)NO)cc3)CC2)cc1
InChIKey: GWSJKJBRTAYFIO-IZLXSDGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 521.71, ALogP 2.89, HBA 6, HBD 4, PSA 96.94, QED 0.24
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2O[C@H]2CCNC2)c(Cl)c1Cl.Cl
InChIKey: YKPBKNUELHGKCC-MERQFXBCSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.3, ALogP 2.44, HBA 5, HBD 5, PSA 132.55, QED 0.44
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(OCc4ccccc4)cc(C(C)C)nc23)c1Cl
InChIKey: AJTCIXWDCVQABY-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 642.61, ALogP 6.72, HBA 6, HBD 1, PSA 97.83, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(Cl)c(O)c3)n2)cc1
InChIKey: JWRIOWPCIAVKQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.09, ALogP 5.65, HBA 7, HBD 4, PSA 132.89, QED 0.16
Compound (SMILES): Nc1cc([C@H](CCN[C@H]2CC[C@H](c3ccccc3)CC2)c2ccccc2)c2nn[nH]c2n1
InChIKey: NHADCFXDVDQVFZ-CEMLEFRQSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.57, ALogP 4.77, HBA 5, HBD 3, PSA 92.51, QED 0.4
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)cc2)c(F)c1
InChIKey: JDZYRVFPDFZSMG-GUYCJALGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.38, ALogP 2.69, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: IAQZGKGTSZKETO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 750.79, ALogP 1.82, HBA 14, HBD 3, PSA 213.68, QED 0.12
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: POTTVLREWUNNRO-UGZRAAABSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.52, ALogP 3.99, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)CCCOc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N4CCOCC4)c3)cc2c1=O
InChIKey: QEXLOMXRNXSROR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 640.62, ALogP 5.01, HBA 10, HBD 1, PSA 121.22, QED 0.18
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: PWXVYOPWVMIAGY-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(Br)cc(I)c2)N1
InChIKey: KTOSCZQIUXURJM-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.12, ALogP 2.61, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SYGRRFRZYBTSIX-VXJRNSOOSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 33180 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1063.15
Compound (SMILES): Cc1ccccc1OCCCCN1CCn2c(nc3ccccc32)C1=O
InChIKey: URYFHWRAKNJWAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.43, ALogP 3.66, HBA 4, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Nc1c(I)cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1I
InChIKey: ZGGMZDFGKWFRGQ-WDZFZDKYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 547.09, ALogP 3.66, HBA 5, HBD 1, PSA 78.62, QED 0.2
Compound (SMILES): COc1ccc(C#N)cc1OC[C@@H](N)CCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VQXAKUGEIHJEHG-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 444.34, ALogP 2.95, HBA 6, HBD 2, PSA 114.44, QED 0.61
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cnn(N3CCOCC3)c1)CC2
InChIKey: HZJXXKQTZYXREV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 416.91, ALogP 1.67, HBA 7, HBD 1, PSA 75.52, QED 0.82
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)cc3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: RSYNVWOXMCQPCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 564.55, ALogP 4.91, HBA 9, HBD 2, PSA 131.75, QED 0.16
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(N)cc3s2)c(Cl)c1Cl
InChIKey: CGOGQRHVPNTJRA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.22, ALogP 4.07, HBA 4, HBD 3, PSA 83.8, QED 0.61
Compound (SMILES): C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCO)C3)cc2)on1
InChIKey: LYHQCZHRWWIALT-INIZCTEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.46, ALogP 1.43, HBA 8, HBD 2, PSA 96.78, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C#Cc2ccccc2)cc1
InChIKey: OPQRXDPGPBIALG-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 636.76, ALogP 5.17, HBA 6, HBD 3, PSA 113.93, QED 0.16
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: VLSJPMBLQKBHAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.62, ALogP 2.91, HBA 12, HBD 1, PSA 154.74, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H](O)[C@@]1(O)CF
InChIKey: LJODAYYMQPHCRE-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 469.49, ALogP 3.09, HBA 7, HBD 4, PSA 134.25, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2cc(C)ccc2s1
InChIKey: QDBLIUWHWYHVSB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 206.27, ALogP 2.56, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccc(O)cc3)n3nccc3n2)C1
InChIKey: OTVOXJUZKRMGNY-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.42, ALogP 1.97, HBA 7, HBD 3, PSA 91.71, QED 0.67
Compound (SMILES): COc1ccc(CNc2nc(N3CCCC3)nc3cc(-c4cccs4)ccc23)cc1
InChIKey: ZLFIBVWTGPPQEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.55, ALogP 5.58, HBA 6, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: QULGQKLQPRYULA-JPGHCDCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 656.87, ALogP 4.25, HBA 9, HBD 3, PSA 130.09, QED 0.23
Compound (SMILES): Cc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: KAVGFUSYIFGSSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 6392 nM (pChEMBL 5.190000057220459)
Descriptors: MW 280.42, ALogP 3.36, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccccc2F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VJIIZXQWXQDHRX-VDHHLKGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 510.51, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccco2)CC1
InChIKey: OTDFULOXJVSWPK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 351.45, ALogP 3.41, HBA 4, HBD 2, PSA 53.43, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)nc(N2CCOCC2)n1
InChIKey: AZJYJZBTOPQLRY-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.5, ALogP 1.53, HBA 7, HBD 1, PSA 83.48, QED 0.72
Compound (SMILES): CCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: DWWHPHBWOURHEZ-CYBMUJFWSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.33, ALogP 1.57, HBA 6, HBD 3, PSA 96.95, QED 0.76
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: KHOIMHSJSGHDFJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.49, ALogP 4.14, HBA 6, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: GDDYLBPIGVZFSF-UKMVIOKASA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 892.12, ALogP 3.69, HBA 13, HBD 1, PSA 167.32, QED 0.26
Compound (SMILES): Cc1ccccc1C(OC(c1ccccc1C)c1ccccc1C)c1ccccc1C
InChIKey: VCZOHTFVSJUQSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of His-tagged human ERalpha pre-incubated for 15 mins before fluorescent ligand addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.57, ALogP 7.82, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: RYQHPXZOWBIYRL-PBYQXAPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 710.59, ALogP 9.75, HBA 3, HBD 2, PSA 78.87, QED 0.19
Compound (SMILES): CC(C)(O)[C@@H]1CC=C(COC(=O)c2ccccc2)CC1
InChIKey: VQZRRDKYQBNHHG-OAHLLOKOSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 274.36, ALogP 3.34, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)C4CC4)cc23)c1
InChIKey: UFPSFWVQBKYDPA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.44, ALogP 3.05, HBA 7, HBD 3, PSA 143.43, QED 0.39
Compound (SMILES): CCCOc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: RZDIFGAERNRCIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 5.44, HBA 7, HBD 1, PSA 95.7, QED 0.35
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: CDCZQKBHCZISKJ-CYBMUJFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): NC(=O)c1ccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)cc1
InChIKey: UVZKZQMLVLPKPU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIKey: VIEDYHVYKILSKN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.89, ALogP 4.61, HBA 7, HBD 2, PSA 106.85, QED 0.46
Compound (SMILES): CCN(C)c1cc(-c2ccccc2O)nc2nccn12
InChIKey: SYAAVLGXDXOBNI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 268.32, ALogP 2.56, HBA 5, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1cc2ccccc2[nH]1
InChIKey: YKLPAQKEBCUFDJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 2.38, HBA 5, HBD 3, PSA 95.83, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZUURNUDMSWVVCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 582.7, ALogP 4.53, HBA 9, HBD 1, PSA 75.22, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: XNPATMUAJOWLGL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 771.78, ALogP 5.55, HBA 13, HBD 1, PSA 181.39, QED 0.09
Compound (SMILES): O=C(N[C@H]1CCOC1=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: CPXJKSNXSPIROH-JTQLQIEISA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L assessed as reduction in HHQ level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.24, ALogP 1.14, HBA 6, HBD 1, PSA 107.77, QED 0.5
Compound (SMILES): CN1CC(c2ccccc2-c2ccccc2)CC1=O
InChIKey: QCWFGPVINPDVBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 575000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 251.33, ALogP 3.3, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Oc1ccc(C(c2ccc(Br)cc2)c2ccccn2)cc1
InChIKey: BSIKFWVBWNVAAL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.22, ALogP 4.73, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1(C)CC1
InChIKey: LUSWSESLUVPREY-JTQLQIEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.96, ALogP 4.07, HBA 6, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): CNC(=O)CN(Cc1cccc(OC)c1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: FTXNOVULYWRUHQ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 1.64, HBA 6, HBD 2, PSA 116.86, QED 0.58
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H](F)[C@@H]1O
InChIKey: MMTVAQNGCAUYFQ-DPQLKAKJSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 607.47, ALogP 2.96, HBA 10, HBD 5, PSA 189.15, QED 0.16
Compound (SMILES): CCc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: CDWNEVWOKIIVCJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.46, ALogP 4.86, HBA 6, HBD 1, PSA 55.11, QED 0.48
Compound (SMILES): N#Cc1cc([C@@H](O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)ccc1F
InChIKey: OMNLZOUHNJDLLU-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.8, ALogP 4.97, HBA 5, HBD 2, PSA 81.83, QED 0.55
Compound (SMILES): O=[N+]([O-])CC(c1ccco1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RYOZXDJCTOEOFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2ccncc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIKey: LSFWYDSWGFYERW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.93, ALogP 4.34, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3ccc(C(C)(C)C)cc3)cccc21
InChIKey: BUBQKEGYFOWUDB-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 CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 470.5, ALogP 5.4, HBA 5, HBD 2, PSA 76.77, QED 0.42
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CC2CC1CN2c1ccc(F)cn1
InChIKey: BRHXEKVFWCPGKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 3.58, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIKey: SEOGCGKYAARMFU-VOTSOKGWSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 251.24, ALogP 2.26, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): Cc1ncc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: HSOKGKOBMWNING-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 633.75, ALogP 5.19, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): OCc1nccn1CCCc1ccc(Cl)cc1
InChIKey: XBCFOXHJPICBPC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 108000 nM (pChEMBL 3.9700000286102295)
Descriptors: MW 250.73, ALogP 2.66, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1
InChIKey: DGJWTXBZPXDBJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: GABSFUATYGLJFI-RKIHMSOOSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1000.28