lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIKey: HAZSHDZWYBFNQU-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.1, ALogP 5.27, HBA 8, HBD 1, PSA 83.06, QED 0.27
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CC1CCCNC1
InChIKey: XXQHINVMIVHNET-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.09, ALogP 5.61, HBA 5, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccns1
InChIKey: GZGZFOHXNNRHIS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 340.41, ALogP 3.34, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: TXDAONSRHLRCLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 373.43, ALogP 0.93, HBA 4, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cnn(C)c3)n2)CC1
InChIKey: SBRGWDJNHINHFM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) in presence of 4% human serum albumin
Measurement: EC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 508.63, ALogP 4.47, HBA 11, HBD 1, PSA 110.95, QED 0.39
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21
InChIKey: LOIDURPHCVSHLE-MHZLTWQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.67, ALogP 5.8, HBA 5, HBD 1, PSA 88.32, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCC(=O)NO)c1
InChIKey: IOASXSSMHGWLRP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.32, ALogP 1.64, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccncc3)CC2)c(C)c1
InChIKey: PJAULXQZQOWEPI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.44, ALogP 3.05, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-BURNTYAHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)cnc12
InChIKey: IOMCSMYZEXMHLJ-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.46, ALogP 4.67, HBA 7, HBD 1, PSA 87.38, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WPAPMTVRJOBWPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: LEJHSUGFSITHDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.47, ALogP 2.73, HBA 7, HBD 2, PSA 94.25, QED 0.71
Compound (SMILES): O=C(NCc1ccc(OCc2ccc(B(O)O)cc2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: YVLZFMCOVOYTTQ-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.32
Compound (SMILES): CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IOSNNZPXZMYXRO-WJTDDFOZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.57, ALogP 4.78, HBA 5, HBD 1, PSA 77.45, QED 0.49
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccnc4)c3CC[C@H]12
InChIKey: BJNSZKFTGDPQJX-LVJZWUNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 407.48, ALogP 4.09, HBA 6, HBD 0, PSA 92.42, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)C(=O)OC
InChIKey: FJFBNALMCPSSLK-LRDDRELGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.91, ALogP 2.63, HBA 9, HBD 2, PSA 118.57, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C([C@](C)(OC)c1ccc(OC)c(OC)c1O)=NCC2
InChIKey: QCPXRYKFJUHMHK-JOCHJYFZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CE2 using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.46, ALogP 3.33, HBA 7, HBD 1, PSA 78.74, QED 0.77
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1
InChIKey: JJTXCTVPZBDASI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in TNF alpha level preincubated for 1 hr followed by addition of monosodium urate crystals further incubated for 16 hrs and measured post monosodium urate crystals addition 1 hr by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.58, HBA 5, HBD 2, PSA 118.14, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)cc1
InChIKey: CRDQGGLSRCGGPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 16.68 nM (pChEMBL 7.78000020980835)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: WKMCPMYROYSXNJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expressed in HEK293 cells/human C-terminal epitope-His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction preincubated for 15 mins with PDL1 followed by PD1 addition and measured after 15 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 556.06, ALogP 6.69, HBA 6, HBD 2, PSA 104.47, QED 0.21
Compound (SMILES): Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIKey: KJLOQQLOFNVZKL-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of His6-tagged human USP1 expressed in insect Sf21 cells coexpressing untagged UAF1 assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.93, ALogP 3.66, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JFOSCKIZGFLWTJ-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 599.69, ALogP 6.15, HBA 5, HBD 5, PSA 138.56, QED 0.09
Compound (SMILES): CC(C)c1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: VCHBBLKMWHUOMF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2nccc3[nH]ccc23)c1=O
InChIKey: HNNDLCHTVLYWGT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.39, ALogP 1.02, HBA 5, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(CC3CSCS3)CC2)cc1
InChIKey: XEXPDXRCIKIYJT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.5, ALogP 3.75, HBA 3, HBD 0, PSA 3.24, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: XUZAPZXRPBHILS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.38, ALogP 3.61, HBA 7, HBD 2, PSA 115.04, QED 0.3
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCC4)cc3-c3ccncc3)ccc2c1
InChIKey: NSIQFTBMQJYJFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.41, ALogP 4.57, HBA 4, HBD 0, PSA 41.91, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: RCXJYPLURGYACL-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 326.4, ALogP 2.08, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): Cc1nocc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: ZYJNQADKOHWGFR-LMUOQGPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.71, ALogP 6.11, HBA 7, HBD 1, PSA 80.85, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: FXFOHTAWOBCUMG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 4847 nM (pChEMBL 5.320000171661377)
Descriptors: MW 433.55, ALogP 4.5, HBA 6, HBD 0, PSA 47.06, QED 0.57
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCN4CCC(N5CCC(n6c(=O)[nH]c7ccccc76)CC5)CC4)cc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DAWVVXBEXHVVPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1688.19
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F
InChIKey: HHJGCEYTQZWSSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 993.33, ALogP 10.67, HBA 8, HBD 2, PSA 145.2, QED 0.04
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CN2CCCCC2)c1.Cl
InChIKey: UEGCLZKIEVRDPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 292.38, ALogP 2.27, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CCOCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)(C)O
InChIKey: ASQUILZWUACGIO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.83, ALogP 3.13, HBA 6, HBD 2, PSA 86.19, QED 0.74
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccncc4)cc3c2=O)c1
InChIKey: HRELGTDDFADJJJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.42, ALogP 3.58, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): O=C(CCCNC(=O)OCc1ccccc1)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2)c[nH]1)c1ccccc1
InChIKey: RHOLZWMNEKQTPS-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 760.89, ALogP 8.22, HBA 6, HBD 4, PSA 145.52, QED 0.08
Compound (SMILES): Cn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: GHOMNMJVWVKAOZ-CTNGQTDRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 552.55, ALogP 4.12, HBA 7, HBD 2, PSA 106.22, QED 0.39
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc([S+]([O-])c3ccccc3)cc2)O1.[I-]
InChIKey: KPHVEMVYBZLRAI-IPELXWQKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: DQIKNWULZWEWKQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.58, ALogP 4.29, HBA 7, HBD 2, PSA 94.25, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VHDRCZPPRIRVKL-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1047.24
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC2CCOCC2)cn(Cc2ccccc2)c1=O
InChIKey: IBMIXVNPWBQUAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 1.8, HBA 5, HBD 2, PSA 89.43, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4cccc(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDLXXAQKDPZINZ-GVDBMIGSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): OC[C@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CCO1
InChIKey: MYCNLLRYYDOFGC-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.5, ALogP 3.21, HBA 8, HBD 3, PSA 103.6, QED 0.38
Compound (SMILES): N#CCC(=O)N1CCCC2CN(c3ncnc4[nH]ccc34)CC21
InChIKey: CZQVWXNUAIAMTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): Cc1[nH]c(C(=O)NC2CC2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: MPFACFTUZVDOPO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.35, ALogP 3.53, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1nc2ccc(Nc3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc2s1
InChIKey: QVXBJWIDBUXXFC-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.56, ALogP 4.4, HBA 7, HBD 4, PSA 99.17, QED 0.41
Compound (SMILES): COc1ccc(OCC2c3ccccc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: NLMPXVGGFDLRCJ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.9, ALogP 5.17, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HIBQZSXPLFKEST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 480.62, ALogP 5.56, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: UJKROTZTWUTZKN-RDRPBHBLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 515.57, ALogP 4.76, HBA 7, HBD 0, PSA 112.5, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: JEEGXZRKALARDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.41, ALogP 2.58, HBA 4, HBD 2, PSA 91.92, QED 0.89
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: PHTQOYPUVDVNES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 428.53, ALogP 2.39, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCCCCOCc1cccc(n1)Nc1cc2ccn1
InChIKey: IHIFBHIKCOSHRV-MHECFPHRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.51, ALogP 3.43, HBA 7, HBD 1, PSA 100.37, QED 0.74
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: DBSSNIVKOMKZGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241383 from human A2AR expressed in CHO cells by competitive binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.61, ALogP 1.81, HBA 11, HBD 3, PSA 156.5, QED 0.34
Compound (SMILES): O=C(Nc1cc2cc(Br)ccc2o1)Nc1ccccc1C(=O)O
InChIKey: ZMTAPDMUORGXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/N=c2\scc(-c3ccc(C)cc3)n2-c2ccccc2)n1
InChIKey: XBMMEANMEQOLTB-VSCZWMNHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 581.8, ALogP 7.42, HBA 10, HBD 1, PSA 72.39, QED 0.12
Compound (SMILES): C[C@H]1C(=O)C(C(N)=O)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: SEYRQYKJFNRFTR-LYQLIKGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.52, ALogP 3.74, HBA 5, HBD 1, PSA 98.83, QED 0.64
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Br)CN(C)CC2
InChIKey: INKQJWHDGDLGDE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.27, ALogP 3.78, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2cc(Oc3ccccc3)ccc2COC2CN(C#N)C2)cc1
InChIKey: IGZLDQATHGARHM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.44, ALogP 4.7, HBA 5, HBD 0, PSA 69.28, QED 0.58
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)(C)O
InChIKey: JHUUOQZNDXJMSK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.43, ALogP 3.15, HBA 6, HBD 2, PSA 100.75, QED 0.74
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Br)c(Br)c3[nH]2)c1
InChIKey: GAGHCRXHQXRMQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.32, ALogP 6, HBA 5, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement FD by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: IYBWVCYBMXHESB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.58, ALogP 4.59, HBA 7, HBD 0, PSA 54.51, QED 0.38
Compound (SMILES): CCCCn1cc(C(=O)O)c(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)n1
InChIKey: SAWHQAVXZWQVLS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.88, ALogP 4.46, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): Cc1c(NCc2ccccc2N2CCCOCC2)cnn(C)c1=O
InChIKey: HLONZBFIZRETDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.42, ALogP 1.93, HBA 6, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VHYRYVARWWZDRT-QPBWNTKFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1161.38
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-JJEOQYAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): NCCNc1cc(-c2ccccc2)cc2cnccc12
InChIKey: JRZRHWNUPAZFMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.34, ALogP 3.27, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)c1
InChIKey: YVYYDJFYJRAISH-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 355.48, ALogP 3.7, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-WOZUAGRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): Cc1cc(-c2cc(C)c3nn(C4CCNCC4)cc3c2)cn(C)c1=O
InChIKey: HXNXQEPVMMJRTG-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition and measured after 20 hrs by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)c(Cl)c1
InChIKey: ZIZVLPXWWZSJDC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 570.86, ALogP 8.26, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC1(F)F
InChIKey: JAHKMCQBZQTJIC-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 429.35, ALogP 3.12, HBA 6, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MXRZJMKOFBANST-ZIUUJSQJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 869, ALogP -4.46, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FSGVGYOCCLVCPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.65, ALogP 3.3, HBA 5, HBD 1, PSA 107.5, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3cccs3)s2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JESKTXBZAZLQKY-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by HPLC analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 595.75, ALogP 6.15, HBA 6, HBD 5, PSA 129.33, QED 0.09
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: LLHCZRZPFNERQC-NYDSKATKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 592.51, ALogP 2.94, HBA 7, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)nc(OC)n1
InChIKey: AXYLUZSRGZMBLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 761.91, ALogP 3.55, HBA 15, HBD 4, PSA 188.3, QED 0.15
Compound (SMILES): Cl.c1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1
InChIKey: ZBPJOTASPXCCCA-GNPQZNTHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 558.3 nM (pChEMBL 6.25)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): C#CCNC(=O)c1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: OHMBEUUABMUSQV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H1819 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.41, ALogP 2.92, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(OC)c4)cc3c2=O)c1
InChIKey: OWXVWQJUNYEPRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 6915 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.44, ALogP 3.59, HBA 7, HBD 0, PSA 66.24, QED 0.53
Compound (SMILES): COc1ccccc1Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: OVEPLRQMCGSRTM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): CCc1ccc2c3c1CCN3CCNC2
InChIKey: PMJQYEIJVQMJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 202.3, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCOC)cn(Cc2ccccc2)c1=O
InChIKey: LTDMXYJCXCTKLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.38, ALogP 0.63, HBA 5, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: XCGWZOOSJWALQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 341.38, ALogP 1.92, HBA 8, HBD 1, PSA 99.75, QED 0.76
Compound (SMILES): COC(=O)N1CCN(C(=O)c2ccc(-c3cnn4c(N)c(-c5ccccc5)c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)cc2)CC1
InChIKey: ZTIHSLVMCONHQU-UHFFFAOYSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 624.79, ALogP 5.23, HBA 9, HBD 2, PSA 121.33, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIKey: SUNSLACFIOGRFF-VWLOTQADSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 5.46, HBA 6, HBD 2, PSA 85.41, QED 0.36
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)NC3(C)CN(C#N)C3)cc2)c1
InChIKey: MYALAVYPLKZVIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH expressed in Escherichia coli using fluorogenic AAMCA as substrate by fluorimetric assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 357.44, ALogP 2.2, HBA 5, HBD 1, PSA 82.43, QED 0.83
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZBRJJUKVURYJIL-HECCNADXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged human SIRT2 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 12 mins by reversed-phase HPLC analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 934.2, ALogP 2.57, HBA 11, HBD 8, PSA 233.77, QED 0.09
Compound (SMILES): CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1NC(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CCCNC1
InChIKey: NGUSOLIBRQVROQ-XZOYJPPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 12.37 nM (pChEMBL 7.909999847412109)
Descriptors: MW 572.09, ALogP 2.62, HBA 7, HBD 2, PSA 124.85, QED 0.45
Compound (SMILES): CN(C1CCCCC1)C1CNC(=O)C1.Cl
InChIKey: KJRVISQPTMQCIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.29, ALogP 1.14, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIKey: TXCVCQMUCABDIS-HSNUYATMSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 967.27, ALogP 5.27, HBA 9, HBD 6, PSA 211.28, QED 0.12
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
InChIKey: JNVDHPRSSPTENB-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 552.53, ALogP 3.49, HBA 8, HBD 1, PSA 110.24, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3nc4ccccc4[nH]3)c(-c3ccccc3)c2c1
InChIKey: DSQQKMMDIXQMNZ-BUHFOSPRSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.46, ALogP 5.28, HBA 3, HBD 2, PSA 78.61, QED 0.32
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(CCc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIKey: ITEAZDFCHHPKPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.56, ALogP 5.75, HBA 5, HBD 2, PSA 71.32, QED 0.3