lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2oc1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: JLWXEFNEFHBDLL-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 563.68, ALogP 3.42, HBA 7, HBD 3, PSA 142.94, QED 0.19
Compound (SMILES): FC(F)(F)c1cc(-c2cccnc2)nc2cc(-c3cccs3)nn12
InChIKey: RWLHWCLWPGYWAX-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.34, ALogP 4.54, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): CC(=O)N1N=C(c2cn(C(C)=O)c3ccccc23)O[C@@H]1c1cccnc1
InChIKey: IDTHMWLXCZDLBE-LJQANCHMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.94, HBA 6, HBD 0, PSA 76.79, QED 0.71
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIKey: FQHGILXZVAYBOQ-UGPPBOCOSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.69, ALogP 5.1, HBA 5, HBD 3, PSA 105.76, QED 0.32
Compound (SMILES): O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(C(F)(F)F)C1
InChIKey: OLHYEXXRIJQQIO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.2, ALogP 4.36, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): C[C@H](CS)C(=O)N1CCC(C(N)=O)CC1
InChIKey: OHKVCMUJTCAISN-SSDOTTSWSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 230.33, ALogP 0.28, HBA 3, HBD 2, PSA 63.4, QED 0.68
Compound (SMILES): CC(=O)Nc1nc2ccc(C#N)cc2s1
InChIKey: JGSLDMQYARUFDJ-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 217.25, ALogP 2.13, HBA 4, HBD 1, PSA 65.78, QED 0.8
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: FTHWMXAAFNYFAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.52, ALogP 4.11, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): Cc1cccc(NCc2nc(-c3ccc4[nH]ncc4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: GXSVCLUDQARGGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.48, ALogP 5.24, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): NC(=O)CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YVTKFFQBWQWZGT-FLNNQWSLSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.3, ALogP -3.37, HBA 10, HBD 5, PSA 191.5, QED 0.38
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: YRMZGXNVTQEADN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 765.83, ALogP 2.54, HBA 13, HBD 3, PSA 201.28, QED 0.12
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3cccnc3c2)[nH]1
InChIKey: DHWPAUZGRCCDDS-VWNXMTODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1CCc2ccc(F)cc21
InChIKey: HXJLHYYAPUWUMX-FGZHOGPDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.44, ALogP 4.18, HBA 2, HBD 1, PSA 63.4, QED 0.71
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cccc(F)c3F)c3ccccc32)nc1N
InChIKey: JNTFPBGZZGJYTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.43, ALogP 3.05, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): N#CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: XEAAZMKJGPTWEZ-BVGIBNHUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 488.83, ALogP 0.5, HBA 11, HBD 5, PSA 195.87, QED 0.27
Compound (SMILES): Cc1ccc2c3c([nH]c2c1)CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)C3
InChIKey: QJWPAGOUOSCTCQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.33, ALogP 3.42, HBA 2, HBD 2, PSA 64.78, QED 0.71
Compound (SMILES): c1ccc(CCCCNC2CCc3ccccc3C2)cc1
InChIKey: TUPBHPRONPKLPN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 279.43, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)O[C@@H](C)[C@@H]1O
InChIKey: AHDMEXLVPVMZFP-DBMFJNQHSA-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 496.52, ALogP 3.49, HBA 6, HBD 4, PSA 125.45, QED 0.28
Compound (SMILES): Cc1ccc(/C=C2\C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)\C2=N\NC(N)=S)cc1
InChIKey: FSTPDYYSEYQNSS-ZVKBLICTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 633.99, ALogP 8.57, HBA 4, HBD 3, PSA 79.87, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)n1cnc2c(N3CCNCC3)nccc21
InChIKey: WUWSCVBALVIPNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.41, ALogP 1.08, HBA 7, HBD 1, PSA 80.12, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: INANCCDESUXDGV-DDUGCVFOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 2430.9
Compound (SMILES): COc1cc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: PAPHOLUHFJROOR-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 463.49, ALogP 4.83, HBA 8, HBD 1, PSA 104.93, QED 0.38
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIKey: ZWFHXZSGBONCGY-INIZCTEOSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.6, ALogP 3.43, HBA 7, HBD 0, PSA 83.47, QED 0.54
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccn2)c1O
InChIKey: NRQTZEYCXMRILF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.32, ALogP 1.83, HBA 7, HBD 3, PSA 108.48, QED 0.66
Compound (SMILES): CC(C)(CCO)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: IMXJARYLDASJAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 2.44, HBA 7, HBD 3, PSA 129.28, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)s4)cc3n2)cc1OC
InChIKey: JOSWAHOEAZDEAL-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 439.85, ALogP 5.81, HBA 6, HBD 0, PSA 48.65, QED 0.4
Compound (SMILES): CC(=O)c1cccc(CSC(C(N)=O)C2CCCC2)c1
InChIKey: QABBQMDVLAQNAW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 291.42, ALogP 3.17, HBA 3, HBD 1, PSA 60.16, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)cc1
InChIKey: LASAJHIMIVAYCX-VXKWHMMOSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCc1ccccc1
InChIKey: FXYDTTQJNDZJFU-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.61, ALogP 4.93, HBA 3, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCCC(O)C6=O)ccc54)ncn3)CC2)n1
InChIKey: WYCBJYYEIKRIBR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.61, ALogP 3.21, HBA 10, HBD 1, PSA 120.95, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)N2CCc3cc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)ccc3C2)cc1
InChIKey: GHWJXBANKVFCJG-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 520.64, ALogP 5.61, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)cs1)CCCC2
InChIKey: LLNYFADTTRUZBJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.57, ALogP 5.15, HBA 8, HBD 1, PSA 69.79, QED 0.45
Compound (SMILES): CN(CCc1ccccc1)c1cc(N2CCOCC2)cc(C(=O)NCC2CC2)n1
InChIKey: HYUOIBRJJQCXFD-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 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 394.52, ALogP 2.74, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(C)C
InChIKey: SCZIJKUJAHPGAK-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.44, ALogP 3.35, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OTFGFYGXBRSCPI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.27, ALogP 2.63, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#Cc2ccc(-c3ccccc3)cc2)cc1O
InChIKey: MXTBJOGCYBDUGS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8103 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.38, ALogP 2.67, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@H](O)C2)n1
InChIKey: UOPDRTDZPPOXDV-SFHVURJKSA-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 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 395.51, ALogP 1.87, HBA 6, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): COc1cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)cc(C(F)(F)F)c1
InChIKey: MGTNBVOUZVYMIH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.29, ALogP 4.78, HBA 3, HBD 3, PSA 74.35, QED 0.58
Compound (SMILES): Fc1cc(C(Cn2ccnc2)OCc2nc3ccccc3s2)ccc1Cl
InChIKey: VZIIGDQFNOKUFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.87, ALogP 5.24, HBA 5, HBD 0, PSA 39.94, QED 0.45
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3)CC2)CCc2ccc(Cl)cc21
InChIKey: DCIOHCJFMCIMPE-SKPFHBQLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.03, ALogP 6.07, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): CN1CCC[C@H]1c1cncc([C@@H]2CCCN2C)c1
InChIKey: CFMWWRWPGBAHFT-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhbition of [3H] nicotine binding to rat brain alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 245.37, ALogP 2.62, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cncc(C#N)c4)nn3)cc2)CC1
InChIKey: ZRSQQZRNHUSMGJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human autotaxin assessed as reduction in LPA production using LPC as substrate after 2 hrs by Rapidfire-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.51, ALogP 2.6, HBA 8, HBD 1, PSA 107.27, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C#N)cc1
InChIKey: NCAWFOIAVIBHBF-MUUNZHRXSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 561.65, ALogP 3.64, HBA 7, HBD 3, PSA 137.72, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCCCC1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: XGWNXEPMSRPMED-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 959.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 491.34, ALogP 2.45, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): CCn1nc2c(c1N(C)c1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: PPYITMQZBFIIGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.58, ALogP 4.57, HBA 9, HBD 0, PSA 73.89, QED 0.43
Compound (SMILES): Cc1cnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)c(F)c3)c(=O)n2c1
InChIKey: GNOPYFUDIQJLHN-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.33, ALogP 2.11, HBA 7, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): Cc1cc(SC[C@@H]2[C@@H](Sc3nc[nH]n3)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)ccc1F.Cl
InChIKey: FTKNPFVVQTVKOG-WKHIZERTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 438.51, ALogP 1.86, HBA 7, HBD 4, PSA 142.19, QED 0.48
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3cnn(C)c3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: ISIFMYDJQDUUNJ-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 578.6, ALogP 4.59, HBA 8, HBD 1, PSA 114.71, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)c(C3CC3)nc2N2CCCC(F)(F)CC2)ccn1
InChIKey: DVOGNPUSMDKLLD-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 485.94, ALogP 3.53, HBA 6, HBD 2, PSA 118.28, QED 0.67
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccc6nn(C)c(Cl)c6c5Cl)c4nc3CO)CC2)[C@@H]1N
InChIKey: SEGSDZGLPYHVHE-JEOXALJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as conversion of DiFMUP to DiFMU measured for 30 mins by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.42, ALogP 3.04, HBA 9, HBD 3, PSA 131, QED 0.38
Compound (SMILES): C[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: IHGAJIYKOBUMEJ-NLFFAJNJSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.16
Compound (SMILES): CC1=C(CC(=O)c2sccc2C)C(=O)c2ccccc2C1=O
InChIKey: GTDUZUJRCJPOHY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SK-OV-3 cells assessed as effect on KYN level using L-tryptophan as substrate incubated for 18 hrs by 4-(dimethylamino)benzaldehyde based absorbance method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 310.37, ALogP 4.03, HBA 4, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): CCOc1ccccc1CN(CC(=O)NC)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: IFAMPDAQBQWQNV-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.49, ALogP 2.04, HBA 4, HBD 2, PSA 94.74, QED 0.69
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CCN)c1
InChIKey: UHWCCSHGUZLTTA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.52, ALogP 3.16, HBA 7, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)c2ccoc2)CC1
InChIKey: IMFVUVQHGUDOKG-UHFFFAOYSA-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 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 381.35, ALogP 3.72, HBA 3, HBD 2, PSA 74.58, QED 0.85
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: IIAJDSFFRAWWGO-BHXATAKGSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 909.93, ALogP -5.56, HBA 15, HBD 12, PSA 399.23, QED 0.09
Compound (SMILES): O=C(O)CC1(C(=O)NCc2coc3ccccc23)Cc2ccccc2C1
InChIKey: UCUBGTPLYWUZEP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 3.31, HBA 3, HBD 2, PSA 79.54, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WFGYUMVMFKMLJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 606.47, ALogP 3.68, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): COC(=O)[C@@H](Cc1cccnn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: OQAYIIPTAZWNFI-GOSISDBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 380.45, ALogP 2.36, HBA 5, HBD 2, PSA 93.21, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: JVXRSOAAKCNGDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 374.43, ALogP 3.94, HBA 3, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2Cl)cc1O
InChIKey: PNQGSJJHZASSON-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 360.75, ALogP 1.69, HBA 5, HBD 3, PSA 108.75, QED 0.7
Compound (SMILES): C#Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]3F)c2n1
InChIKey: LBEZMRYZLIRXCV-YBLQJDFOSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.37, ALogP 1.35, HBA 10, HBD 5, PSA 189.15, QED 0.19
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cnc(C)cc4nc3NC3CC3)CC2)c(F)c1
InChIKey: UYEFLMHMKFDONM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 158.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.51, ALogP 3.38, HBA 7, HBD 1, PSA 66.41, QED 0.65
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccco2)CC1
InChIKey: ZPAXPXPEMPOWGE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.36, ALogP 1.38, HBA 6, HBD 0, PSA 76.13, QED 0.82
Compound (SMILES): COc1ccc(CN(CCO)Cc2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1OC
InChIKey: YQCVJMLIVRXMNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 491.54, ALogP 2.29, HBA 9, HBD 1, PSA 103.12, QED 0.46
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncnn1
InChIKey: VIWWYOAJFISGAN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.31, ALogP 2.11, HBA 7, HBD 0, PSA 79.13, QED 0.66
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC1CO
InChIKey: SHOIGSCXAHSRKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 288.39, ALogP 1.81, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): c1cnc2c(Nc3ccc4ccncc4c3)n[nH]c2c1
InChIKey: FLCTUZIGTRKUML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 3.25, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): C[C@H](CN1CCCC(C)(C)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: BBOXDPRCICCASY-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.44, ALogP 4, HBA 5, HBD 1, PSA 71.26, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: VTVPRSVAUKGLSS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.42, ALogP 2.9, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): O=CN(O)CCn1cnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: ISRNRHWVSWWUIS-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: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.47, ALogP 2.12, HBA 6, HBD 1, PSA 70.83, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccccc4)c4ccccc4)cc3F)c2cc1OC
InChIKey: ZUMPQDMXQKMPDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 54.42 nM (pChEMBL 7.260000228881836)
Descriptors: MW 552.56, ALogP 6.72, HBA 7, HBD 1, PSA 95.98, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-CZHRELSKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to wild type KRAS (unknown origin) using FAM-labelled peptide as substrate in absence of Tween20 by fluorescence polarization assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 2186.55
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)Nc2cccc(Cl)c2)C3)nc1-c1cnn(C(C)C)c1
InChIKey: MAOHJGCUOWGMSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.02, ALogP 6.22, HBA 6, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIKey: UIKYIJYPVCIXDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.44, ALogP 4.4, HBA 1, HBD 1, PSA 32.98, QED 0.69
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccccc3)cc2)cnn1-c1ccccc1
InChIKey: FZAFIEBYNHDUQV-HKBQPEDESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 592.74, ALogP 5.16, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCCC4)c3Cl)c2n1
InChIKey: YLHNDWLNWMLYCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.4, ALogP 6.62, HBA 4, HBD 0, PSA 59.5, QED 0.37
Compound (SMILES): COc1ccc(C/C(=N/O)Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: MAVDBXUAOFAIDN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.3, ALogP 2.58, HBA 8, HBD 2, PSA 135.91, QED 0.24
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1
InChIKey: QTGFFLVTSLMQJV-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.52, ALogP 6.27, HBA 5, HBD 2, PSA 86.63, QED 0.29
Compound (SMILES): Cc1nc(C)c(-c2cc(C(C)c3ccccc3)[nH]n2)s1
InChIKey: BUFWVGVUFJNORA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.4, ALogP 4.3, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1cnc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: JJIXBPUOOSHJCK-CMDGGOBGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.53, ALogP 3.55, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): O=c1cnn(CCCCOc2ccc(-c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: AWFAVLWXXSTLDL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.32, ALogP -0.03, HBA 8, HBD 2, PSA 131.44, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(CN=C=S)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: YXFPKBCMVJQAOF-KHCUROFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor by scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 469.65, ALogP 5.33, HBA 6, HBD 2, PSA 71.28, QED 0.46
Compound (SMILES): CCOC(=O)C(OC[C@H]1C[C@@H](n2nnc3c(NC[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: AHYVWUKCKQYQMW-QXJPFOHGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 ( Trp27 to Lys547 residues) expressed in CHO cells using CMP as substrate incubated for 20 mins by malachite Green assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 550.89, ALogP -0.31, HBA 13, HBD 5, PSA 211.27, QED 0.15
Compound (SMILES): O=C(Nc1cc2cc(-c3cncs3)ccc2cn1)c1ccc2c(c1)CNCC2
InChIKey: UHRGOZSADKOBED-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 = 1 nM (pChEMBL 9)
Descriptors: MW 386.48, ALogP 4.26, HBA 5, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CNC(c2ccccc2)c2nnnn2C2CCCCC2)cc1
InChIKey: UZUIZVDNHKYDME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.49, ALogP 3.18, HBA 7, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CC(C(=O)O)c1ccc(C[SiH](C)C)cc1
InChIKey: AYSHGUSXVQWYKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf9 cells using arachidonic acid and ADHP incubated for 5 mins by fluorimetry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 222.36
Compound (SMILES): CN1CCN(CCCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(N)cc5)cc4)C3=O)cc2)CC1
InChIKey: OCBNHFUQIIUGDY-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 572.73, ALogP 6.1, HBA 8, HBD 1, PSA 88.34, QED 0.17
Compound (SMILES): CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(C)=O)C1
InChIKey: XAEGFERQJKCQQO-FDPIWHGQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 464.49, ALogP 2.31, HBA 6, HBD 3, PSA 99.25, QED 0.63
Compound (SMILES): Cn1cc(-c2nn3c(Cc4ccc5ncccc5c4)nnc3s2)cn1
InChIKey: VFGCZGJBQCVQGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.41, ALogP 2.73, HBA 8, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): CCc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc(OC)cc4)cc23)c1
InChIKey: BBWIXGSJDVYQHV-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.53, ALogP 4.51, HBA 7, HBD 3, PSA 143.43, QED 0.24
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F
InChIKey: VXPIATPXLUJGTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.57, ALogP 5.19, HBA 9, HBD 1, PSA 113.74, QED 0.33
Compound (SMILES): CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(F)c1
InChIKey: UXDZDQRAGSHUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 1.78, HBA 7, HBD 1, PSA 80.12, QED 0.73
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(CNC(=O)CC(C)C)C4)snc3c2)ccc1N
InChIKey: CBVPZTYCOWBASZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.61, ALogP 4.33, HBA 7, HBD 2, PSA 93.37, QED 0.52