lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)c1cc(O)c(Br)cc1O)CCCC(C)(C)O
InChIKey: RJDAWNNBHDXTNY-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli coexpressing CYP reductase using 7-Ethoxyresorufin as substrate by fluorescence spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.24, ALogP 3.93, HBA 4, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: NBMKTCICIYWVMJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.46, ALogP 5.79, HBA 5, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CN(C)c1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: AHHGVSZRWGXENV-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 373.39, ALogP 1.43, HBA 8, HBD 2, PSA 122.09, QED 0.76
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Br)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: AOCPAGJNBJCTBJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 575.91, ALogP 8.34, HBA 4, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): COc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: QYTVXMFHESIMAM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.5, ALogP 5.58, HBA 6, HBD 0, PSA 49.17, QED 0.31
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NC1CC1
InChIKey: DPTXBAFJWGRQCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 441.58, ALogP 3.76, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C(C)(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: VKIHZJQIFUFAEP-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 617.2, ALogP 5.53, HBA 7, HBD 1, PSA 88.15, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MHCDDXAEFSSFCT-XLOJCVSZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 709.42, ALogP 8.16, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: SVWRACUPENKEAF-ZOCRTVNTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using Suc(OMe)-AAPV-pNA as substrate after 30 mins
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1547.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)cc1
InChIKey: MUGQYYFPFUTADE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 414.51, ALogP 5.42, HBA 4, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1
InChIKey: LCIRCKNBEUORRZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.51, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BLOLQGRGPZTRLZ-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 585.77, ALogP 1.64, HBA 8, HBD 4, PSA 122.57, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: LXRNRWHJNMXTLP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.5, ALogP 6.52, HBA 6, HBD 1, PSA 94.32, QED 0.25
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: SAKNYPNGZWVPOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.84, ALogP 2.65, HBA 7, HBD 1, PSA 109.54, QED 0.71
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ccncc1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: KFGKOOFLEPYEQF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 487.4, ALogP 7.1, HBA 3, HBD 1, PSA 54.88, QED 0.31
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1O
InChIKey: AOJCCGGSKWCHFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.44, ALogP 2.58, HBA 6, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
InChIKey: VAOKFJZCNXIHTK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes
Measurement: Ki = 13.36 nM (pChEMBL 7.869999885559082)
Descriptors: MW 317.36, ALogP 3.24, HBA 3, HBD 3, PSA 66.37, QED 0.42
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN)c3)c(=O)n12
InChIKey: LWHUTTJNXJBIGQ-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.55, ALogP 3.14, HBA 9, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncco3)ccc12
InChIKey: UHRYRVKAPATKIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 509.95, ALogP 6.16, HBA 6, HBD 1, PSA 94.32, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc1
InChIKey: WZQOURAJJIKXHS-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.54, ALogP 3.62, HBA 7, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): COc1ccccc1CN(C)CCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: HYMDWQNBNZVEES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 562.62, ALogP 4.12, HBA 9, HBD 1, PSA 108.7, QED 0.26
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: HOMGIPMXDYGBBQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 433.52, ALogP 3.73, HBA 8, HBD 4, PSA 123.75, QED 0.44
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12
InChIKey: GPCYKHCHVIFLKK-XKVLWOBQSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 448.5, ALogP 4.84, HBA 6, HBD 2, PSA 119.32, QED 0.65
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(-c3ccccc3)n(C3CCCNC3)c2n1
InChIKey: LMUQPBXEPPNVJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.29, ALogP 4.03, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: ZUSJCUAAIKGSOP-ADOSZGNHSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1139.33
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIKey: QYSFXUVFRUYJCZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human AKR1B1 using glyceraldehyde as substrate measured for 3 mins by UV-vis spectrophotometer
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 714.22, ALogP 6.55, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CSc1sc(C(=O)Nc2ccn(C)n2)c2c1-c1sncc1CC2
InChIKey: LTDHSYFBXJACGM-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.51, ALogP 3.68, HBA 7, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO
InChIKey: HMFUASPGNDZNJF-UKILVPOCSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.58, ALogP 2.01, HBA 7, HBD 5, PSA 125.43, QED 0.2
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccoc1
InChIKey: DJCRCYLTSSHYBQ-RKVPGOIHSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.81, ALogP 0.58, HBA 6, HBD 4, PSA 121.03, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)O)cc3)nc2n1C1CCCC1
InChIKey: YVTYVNDYFCUOJB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.63, ALogP 5.36, HBA 7, HBD 3, PSA 129.45, QED 0.27
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CC1CCOCC1
InChIKey: CQFAQAKMXBWXNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.44, ALogP 1.56, HBA 10, HBD 1, PSA 122.45, QED 0.56
Compound (SMILES): CC(O)COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: MOFCGZACUULOHU-AWKYBWMHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.43, ALogP 1.07, HBA 7, HBD 2, PSA 117.4, QED 0.81
Compound (SMILES): O=C(O)c1ccccc1S[C@@H]1CN[C@H](C(=O)O)C1
InChIKey: YPBDKMOKCCZSBI-CBAPKCEASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): Cc1c(-c2c(N=O)nc3ncccn23)cnn1-c1ccccc1
InChIKey: GCVXPIPNRJHISW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 304.31, ALogP 3.29, HBA 7, HBD 0, PSA 77.44, QED 0.54
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1
InChIKey: MPDPEUALCUWORP-RUDMXATFSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)c1
InChIKey: BKRZYDXKJLEFCP-YYLIZZNMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.35, ALogP 1.49, HBA 5, HBD 2, PSA 88.68, QED 0.89
Compound (SMILES): O=C(O)c1cccnc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: DODWFRAMXPAEHC-JTSKRJEESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.54, ALogP 4.93, HBA 4, HBD 2, PSA 82.53, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(SCCc1ccncc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: AFFPRLUVVPMAGG-WRRGMSIYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1204.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)NC1=O)C2
InChIKey: QOWBVKQSFCSJAK-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1
InChIKey: LEFWFFJQECKXBO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.42, ALogP 4.25, HBA 6, HBD 3, PSA 122.99, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCc2c(Cl)cccc21
InChIKey: LTQVTTNJIUSADS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Uncompetitive inhibition of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 360.82, ALogP 3.35, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): CNC[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccc(C)cc3)[C@H](c3ccc(C#N)cc3)C2)CC1
InChIKey: LVHJSGSYCHAJLU-PZYJALBSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.58, ALogP 4.6, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3[nH]ccc23)cc1
InChIKey: AVMGEAZKDWAZIC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 404.48, ALogP 3.52, HBA 6, HBD 4, PSA 114.62, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: UMXGEHYOEYQVSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 594.67, ALogP 4.1, HBA 10, HBD 1, PSA 138.07, QED 0.27
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCc4ccccn4)cc3)c12
InChIKey: NKERSCIZJJSCTF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.41, ALogP 3.65, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): COc1cccc(C#CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IQHZKJBGPRBZRP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 204.29, ALogP 1.75, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): N=C1NCCN1CCc1cccc(Br)c1
InChIKey: ZDCPTEUZZKMXSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 268.16, ALogP 1.83, HBA 1, HBD 2, PSA 39.12, QED 0.88
Compound (SMILES): COc1ccc([C@@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: DSZKDRPMIXOLCO-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.04, ALogP 7.58, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC(F)(F)CC2)cc1
InChIKey: GSFXBCQRQXGHPJ-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 509.5, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CC(=O)N(C)C
InChIKey: XXQBTAPKFINNKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.64, ALogP 4.45, HBA 8, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CCN1C
InChIKey: KHEMWLCBEWRTAE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)c(C2CC2)cc1-c1ccc(F)cc1
InChIKey: SOLXXHQTAPKIAZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 521.63, ALogP 5.24, HBA 6, HBD 1, PSA 74.6, QED 0.54
Compound (SMILES): CCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: ACEKXGRKUIQUIE-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 > 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.4, ALogP 0.86, HBA 5, HBD 2, PSA 90.98, QED 0.85
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c1N
InChIKey: GPRBWEBJLQKFDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 417.59, ALogP 4.31, HBA 8, HBD 1, PSA 92.68, QED 0.47
Compound (SMILES): CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CC)N4CCN(C)CC4)cccc23)n1
InChIKey: MFLOYXVMLPUWDM-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST fused recombinant JAK3 (781 to 1124 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.67, ALogP 3.77, HBA 9, HBD 3, PSA 116.23, QED 0.3
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: JWQSJGVPMKWDMM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.92, ALogP 4.65, HBA 3, HBD 3, PSA 91.42, QED 0.43
Compound (SMILES): Cn1c2ccccc2c2nc(OCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: PZMUOLZSIHSJFX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 3.71, HBA 6, HBD 1, PSA 78.15, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCNCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: ZSZSVUMHTCJKQY-DEOSSOPVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 601.72, ALogP 6.28, HBA 5, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: RKBMAROJKLHAMI-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CC(=O)NC(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: KTMTZCXNDSZUEY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 327.31, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.9
Compound (SMILES): CCCn1c(-c2cccc(O)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: GSMFZAKFNRRSTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 338.41, ALogP 3.56, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: IBDOLORWEIAEQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 582.65, ALogP 4.37, HBA 9, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: HSJUCWLQDUOCTR-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 236.33, ALogP 2.23, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIKey: MKIRDUSAXONEOR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.35, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): N#Cc1c(N=Cc2cccs2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: ULNIZWVPFKPFSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 360.44, ALogP 4.37, HBA 5, HBD 1, PSA 70.18, QED 0.7
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccc(CCO)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: KSMYGTHXVJXRTI-UONILZFISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to myc-tagged full-length human Plk1 expressed in HEK-293T cells incubated for 1 hr by ELISA
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 907.02, ALogP 0.52, HBA 12, HBD 9, PSA 304.84, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ICYGAGYCWIIAPT-QSJDGAHRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 934.88, ALogP 4.36, HBA 6, HBD 8, PSA 221.39, QED 0.02
Compound (SMILES): CC(C)/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: QJKDTGBJOBJWGU-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.55, ALogP 5.95, HBA 3, HBD 1, PSA 32.7, QED 0.47
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JLQIAYXDELEQSA-GVWQBGCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.56, ALogP 4.62, HBA 3, HBD 2, PSA 41.29, QED 0.7
Compound (SMILES): COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
InChIKey: UFRHUTDVBLSOCA-VXGBXAGGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.62, ALogP 1.63, HBA 8, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: GADFZYLJRACWPZ-FPYGCLRLSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19/CycC (unknown origin) after 60 min by TR-FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.52, ALogP 3.76, HBA 6, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)cc2)cc1
InChIKey: QCHWALOURLXHDU-XPWSMXQVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 558.67, ALogP 5.52, HBA 8, HBD 0, PSA 105.2, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIKey: IQJLZXBIJVTIKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.47, ALogP 3.4, HBA 4, HBD 4, PSA 92.07, QED 0.4
Compound (SMILES): CCCCCCCCOc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F
InChIKey: ACUOAECMLLBZNL-QGZVFWFLSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of recombinant mouse SPHK2 using sphingosine as substrate in presence ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.51, ALogP 5.53, HBA 5, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@]21COC(N)=N1
InChIKey: FQJNFWHRRHDNQF-AGILITTLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.93, ALogP 4.55, HBA 5, HBD 1, PSA 80.63, QED 0.77
Compound (SMILES): CN1C(=O)[C@@H]2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-MRXNPFEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): CCc1ccc(-c2cscc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: XQURLMCEIDIKDY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.54, ALogP 6.19, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1
InChIKey: AJOXZBPTWFVRTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4N fused human PPARdelta LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.5, ALogP 2.89, HBA 8, HBD 1, PSA 120.62, QED 0.5
Compound (SMILES): Cc1ccc2occ(/C=N/c3ncccc3O)c(=O)c2c1
InChIKey: NZNUXEUVUQYPKL-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.28, ALogP 2.95, HBA 5, HBD 1, PSA 75.69, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BTWXQMURROTUBO-FLMSMKGQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.15
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccccc3Br)c(N)c2c1C
InChIKey: NMAYEYYZQUDBNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.29, ALogP 3.58, HBA 5, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: UOPBRNUATAQDND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 497.43, ALogP 5.93, HBA 4, HBD 2, PSA 60.6, QED 0.32
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC3CC3)n2)CC1
InChIKey: FGGZSKMAUOZIQL-ZRRKCSAHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.66, ALogP 2.44, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: AHCZNZBUHSRPCU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 454.53, ALogP 4.13, HBA 6, HBD 0, PSA 67.55, QED 0.43
Compound (SMILES): O=C1c2ccccc2C2=C3C(O)=NN=C3CCN12
InChIKey: HAVZPSFUQICONT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 239.23, ALogP 1.58, HBA 3, HBD 1, PSA 65.26, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-QGFMHUBQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cc1
InChIKey: OPHHSQOWPLYZDG-OCSSWDANSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 482.34, ALogP 5.56, HBA 7, HBD 1, PSA 100.51, QED 0.21
Compound (SMILES): CC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DIQJJEOAZURXOK-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.23, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1C
InChIKey: CFEFCWVUVHHPHS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.49, ALogP 2.29, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4C)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: YIIDAHWKFXJTKF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.59, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.39
Compound (SMILES): CC(=O)c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: QUPNSBKAWHXEPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 348.43, ALogP 1.57, HBA 8, HBD 0, PSA 67.79, QED 0.78
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccccc3)C1=O)N2
InChIKey: DQFBZYXAVHHSEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.52, ALogP 2.76, HBA 5, HBD 2, PSA 87.2, QED 0.64
Compound (SMILES): Cc1cc(C(=O)NC(=[Se])Nc2cc(S(N)(=O)=O)ccc2O)ccc1Br
InChIKey: SJAKIMKFOZNLKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 491.23
Compound (SMILES): O=c1oc2c(Br)c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: FEEKLFYBGVYSJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 66.68 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.98, ALogP 2.2, HBA 6, HBD 2, PSA 104.9, QED 0.62