lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: QNHSHUGRSXZXIY-PNLFABGASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1895.36
Compound (SMILES): Clc1ccc(SSc2nc3ccccc3s2)cc1
InChIKey: JYSWAWXDFCYAMR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 309.87, ALogP 5.75, HBA 4, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MNBMGGOYYGHLTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 417.54, ALogP 1.27, HBA 5, HBD 3, PSA 107.77, QED 0.63
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NC1CCc2ccccc21)CC3
InChIKey: GQGBMYDHNYGHED-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.62, ALogP 5.19, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FCHCEVYONFZMDW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 381.87, ALogP 2.65, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnn1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: HZTAEIFNSFFSPA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 488.39, ALogP 6.5, HBA 4, HBD 1, PSA 67.77, QED 0.33
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)Cc2ccc(O)cc21
InChIKey: UBGLPFPSBAJRHO-WUXMJOGZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 315.17, ALogP 3.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): OCCN1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
InChIKey: IKHRHWQMXKSPKT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 485.38, ALogP 3.58, HBA 8, HBD 3, PSA 106.09, QED 0.38
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCNCC2)C1
InChIKey: LHZXBZYVTILAIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.61, ALogP 4.13, HBA 7, HBD 1, PSA 71.22, QED 0.57
Compound (SMILES): CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIKey: KSGZCKSNTAJOJS-DZBMUNJRSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as reduction in RNAP2 C-terminal domain phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.63, ALogP 4.35, HBA 5, HBD 2, PSA 65.82, QED 0.68
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: CLDQISWQQGUYBE-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 509.95, ALogP 6.16, HBA 6, HBD 1, PSA 94.32, QED 0.29
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCCC(C)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: WCTFBNORLOUBDD-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.78, ALogP 10.1, HBA 3, HBD 1, PSA 50.44, QED 0.19
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1
InChIKey: UVWVLVQOGNGGEO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.7, ALogP 6.01, HBA 6, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314
InChIKey: TYARCINDRAOWII-TVOCXUCUSA-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 by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 576.67, ALogP 3.37, HBA 7, HBD 1, PSA 109.52, QED 0.45
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccc(-c5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccc(-c6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: WGQMAZSRNFCNTD-QRBRRFLASA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 926.72, ALogP 14.97, HBA 4, HBD 2, PSA 83.14, QED 0.17
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccncc2)CC1
InChIKey: DDELOKUYHSHIGI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.49, ALogP 2.77, HBA 9, HBD 1, PSA 104.44, QED 0.44
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4cccc(C(=O)O)c4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: LALHPTBFCUHHPX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse 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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.56, ALogP 5.37, HBA 6, HBD 1, PSA 80.59, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: GLVSANJTKKFAMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.33, ALogP 2.13, HBA 6, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3cccc(Cl)c3Cl)C2)cc1
InChIKey: LYECGZRAVMDIIM-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 11102 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.27, ALogP 6.49, HBA 2, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(CCN(C)C)C1
InChIKey: SDOHWHFANSPDAN-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 551.7, ALogP 5.31, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccsc2)cc1
InChIKey: JZDOZGUEQWEOTO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 388.55, ALogP 5.25, HBA 4, HBD 2, PSA 54.37, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c2ccccc12
InChIKey: FBTWCNCWYIECDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.43, ALogP 6.05, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: OEPMETRTTHUBSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.81, ALogP 4.82, HBA 9, HBD 2, PSA 93.94, QED 0.32
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc21
InChIKey: WOLGBBFUAJJEOS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 1.35, HBA 5, HBD 3, PSA 91.93, QED 0.8
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(Cl)c12
InChIKey: NYDXFIYKDTZNFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.77, ALogP 2, HBA 6, HBD 1, PSA 85.75, QED 0.77
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2cc(F)cc(F)c2)cs1
InChIKey: WDYYPMRFUGCRCA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 4246 nM (pChEMBL 5.369999885559082)
Descriptors: MW 531.65, ALogP 5.21, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: QOVUJXDGZUQNAV-QHCPKHFHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.48, ALogP 3.81, HBA 4, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FUPYUDLZVXHVDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.7, ALogP 5.6, HBA 5, HBD 2, PSA 88.16, QED 0.35
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)c(F)c(Cl)c3)c(Cl)cc2Cl)CC1
InChIKey: WGYCFEGHYBMUIA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 515.22, ALogP 4.63, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: KHWXHEPHEFIUGO-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 6937 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.29, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ncccc2CC(c2ccnc(N)n2)c2cccnc2F)c1
InChIKey: UEIZNZXTHCTNBI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 442.5, ALogP 3.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): CSc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: CGINOEKNGJTGSQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.45, ALogP 4.41, HBA 5, HBD 1, PSA 67.49, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Cn2cc(C3c4ccc(Cl)cc4C=Cc4cc(Cl)ccc43)c(=S)[nH]c2=O)o1
InChIKey: GCCILDHQTAHXNC-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.39, ALogP 6.22, HBA 5, HBD 2, PSA 88.23, QED 0.28
Compound (SMILES): O=c1ccc2ccc(-c3ccncc3)cc2o1
InChIKey: POOPCMCJXQAZBF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2cccc(Br)c2)nc2sc3c(c12)CCCCC3
InChIKey: PIIYXVDVTHQQPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.29, ALogP 4.68, HBA 3, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)c(C)n1
InChIKey: OEKFGMCDKMFNCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 456.44, ALogP 6.31, HBA 5, HBD 0, PSA 52.31, QED 0.33
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(F)c(F)c2)CC4)cn1
InChIKey: WCOWKAABTIBUJE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.48, ALogP 2.45, HBA 9, HBD 1, PSA 97.7, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)COc2ccccc21
InChIKey: NLYLKUVVWLYFQA-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.4, ALogP 1.48, HBA 6, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NCc3ccc(C#N)cc3)c2)n2cncc2c1=O
InChIKey: ISFFRYFPNKRDSE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 525.59, ALogP 4.38, HBA 9, HBD 1, PSA 118.49, QED 0.33
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC(C)C)ccc3F)cc1CC2
InChIKey: RCKHMTWRTHQPGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 374.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.52, ALogP 4.4, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)CC(NCc1cncnc1)CC3
InChIKey: NJEWPMXIOWCAJW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 453.57, ALogP 4.1, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3cnc[nH]3)n2)C1
InChIKey: JWWMBOOSQABZAQ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.54, ALogP 2.92, HBA 6, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](OC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@@H]6[C@@H]7C[C@](C)(O)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]4(C)CC[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: UKVMUEYTZLFDOX-KGIKMOAXSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 56680 nM (pChEMBL 4.25)
Descriptors: MW 784.98, ALogP 1.69, HBA 13, HBD 9, PSA 236.06, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc2c(c1)OCCCO2
InChIKey: ZJKPYAVOWVAJNF-WOJGMQOQSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 312.32, ALogP 2.32, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
InChIKey: BUDHBLBYISRDCR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)noc2C(F)(F)F)c(F)c1
InChIKey: VLMVZCMWQUZFFA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.33, ALogP 5.23, HBA 4, HBD 1, PSA 72.56, QED 0.52
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: QNFDPNRDPHDIFG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.34, ALogP 4.03, HBA 7, HBD 2, PSA 100.47, QED 0.58
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cc(F)c12
InChIKey: NDAGWIYJGKXHOZ-SJORKVTESA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 403.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.24, QED 0.53
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: IDPVANAVAHLPSG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.45, ALogP 3.01, HBA 8, HBD 0, PSA 107.57, QED 0.34
Compound (SMILES): CC(=O)NC(c1ccccc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1cccnc1
InChIKey: TVDJMAYYMLDQCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 462.38, ALogP 6.46, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: AUOBIBBRTBVGBO-LBPRGKRZSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 279.77, ALogP 3.31, HBA 4, HBD 1, PSA 64.94, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: INIOOWZLISZDKY-FENAGRMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2340.88
Compound (SMILES): NC(=O)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JHYPOEYZLGFXQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 293.33, ALogP 2.73, HBA 4, HBD 3, PSA 92.93, QED 0.69
Compound (SMILES): O=C1CCCN1C(c1cccc2ccccc12)c1c(O)ccc2ccccc12
InChIKey: HQWQYZDWHMAYGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.45, ALogP 5.41, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc[nH]1
InChIKey: CHYAUPBLEZOXEA-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.23, ALogP 3.81, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cl.NC[C@@H]1OB(O)c2c3c(cc(Cl)c21)OCCO3
InChIKey: KESLJBNLRWXDQV-FJXQXJEOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.47
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2oc(-c3ccccc3)nc12
InChIKey: NMNVMXAQPZNHBK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 8698 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.79, ALogP 4.4, HBA 5, HBD 1, PSA 81.15, QED 0.58
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)cc2sc(N3CC=CCC3)nc12
InChIKey: OQVRFVVPIWTWSQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.33, ALogP 4.08, HBA 6, HBD 1, PSA 71.25, QED 0.63
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(c3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: GDYGLIWMPJHMDR-BTUPATHXSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.3, ALogP -0.55, HBA 11, HBD 6, PSA 223.89, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)ncn1
InChIKey: MVCIEOOXCBYSMB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate addition measured after 40 mins by alphascreen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.55, ALogP 4.84, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): O=C(NCCC1CCCC1)Nc1ccc2cnccc2c1
InChIKey: YVFVANODJXZIHC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 283.38, ALogP 3.94, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: ZDDHQRSTXHPGEX-POAYWABDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 848.08, ALogP 4.01, HBA 8, HBD 4, PSA 169.91, QED 0.18
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N)ncnn12
InChIKey: NNYRPUKGCYQBTE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate after 30 mins by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.33, ALogP 2.5, HBA 8, HBD 1, PSA 99.81, QED 0.58
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC4CCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: HGEKDQFTYWIBAQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.04, ALogP 6.88, HBA 4, HBD 0, PSA 48, QED 0.33
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccco1
InChIKey: DWQRWYHDUFTDGP-JKALPCAWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.4, ALogP 3.24, HBA 4, HBD 3, PSA 91.57, QED 0.6
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: YANCLSUNTOXRLT-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.54, ALogP 4.25, HBA 4, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): CCc1cnc2cccc(C3C(C#N)=C(C)NC(C)=C3C(=O)OC(C)C)c2c1
InChIKey: VOEYZQBGJPXFOP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.47, ALogP 4.51, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-LADGPHEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): C=CCN(c1ccc(OC)c(OC)c1)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIKey: BILPIGWTPHZTBL-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.57, ALogP 6.92, HBA 6, HBD 0, PSA 39.52, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JTLUOQLFUGTSII-OTTQQLOBSA-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 by microbeta scintillation counting analysis
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): CC(=O)Nc1ccccc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UHWWMQGKINJTML-DEOSSOPVSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 71540 nM (pChEMBL 4.139999866485596)
Descriptors: MW 445.99, ALogP 3.68, HBA 5, HBD 3, PSA 73.83, QED 0.55
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCC(=O)OC
InChIKey: ITDJEKMIHJSJDE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 287.65 nM (pChEMBL 6.539999961853027)
Descriptors: MW 480.65, ALogP 4.73, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): CC(C)=CCCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIKey: HSNPSNZQLQXZIT-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.58, ALogP 6.46, HBA 11, HBD 0, PSA 140.73, QED 0.07
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CC4CCN(C(C)C)CC4)c3)c(=O)n12
InChIKey: ZKFIKPGKTPMGJP-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 541.73, ALogP 5.42, HBA 9, HBD 2, PSA 112.34, QED 0.32
Compound (SMILES): NCCC1CC2OC(Cc3ccccc32)O1
InChIKey: PYLVNPICLNDHKP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 219.28, ALogP 1.76, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2ncnn2c1-c1ccc(C#N)cc1
InChIKey: FKQDQTPZDQGMMN-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.29, ALogP 2.23, HBA 5, HBD 1, PSA 83.08, QED 0.78
Compound (SMILES): CCCCNc1nc(N)nc(C)c1C#CCN1CCCCC1
InChIKey: IKBZBSFNTGGJSB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.44, ALogP 2.42, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(CC4CC4)CC3)nc12
InChIKey: PLBKTCONLKDBNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.42, ALogP 1.27, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)c1
InChIKey: VOJGPFFCYKHEPG-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in 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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 562.76, ALogP 6.85, HBA 5, HBD 1, PSA 57.7, QED 0.25
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: NGDPFOPUPRMKCL-SJLPKXTDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.5, ALogP 5.11, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2Cl)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: WVARWRXWGWJNRJ-LDVROUIZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 609.06, ALogP 4.55, HBA 6, HBD 4, PSA 161.54, QED 0.15
Compound (SMILES): CC(C)CCC1=NOC(=O)C1
InChIKey: PUHGVNDOQSALNB-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 155.2, ALogP 1.73, HBA 3, HBD 0, PSA 38.66, QED 0.58
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIKey: PSGCVUJGUZXNSS-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 measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 5.53, HBA 6, HBD 1, PSA 71.16, QED 0.33
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1nsnc1O
InChIKey: QGYWCAYZXMXQQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.3, ALogP 4.62, HBA 6, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): N/C(CC(O)c1cc2c(F)cc(F)cc2c2cc(C(F)(F)F)ccc12)=N\N=C\c1ccc(F)cc1
InChIKey: AVTWNFHOQOTZCL-RVDKCFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.42, ALogP 6.24, HBA 3, HBD 2, PSA 70.97, QED 0.11
Compound (SMILES): O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: YNGWZPGWXXIGMR-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 408.39, ALogP 3.08, HBA 7, HBD 0, PSA 116.35, QED 0.37
Compound (SMILES): Cn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: WSCCAHKPFOILSF-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 421.48, ALogP 3.11, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GOVQVQYWNAENDB-AVIQUFBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 907.05, ALogP -1.44, HBA 10, HBD 11, PSA 318.51, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(-c4ccccc4)c3)c(C#N)c2)cc1
InChIKey: DWUXTDDTEPDVIO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 517.99, ALogP 6.43, HBA 5, HBD 2, PSA 108.29, QED 0.29
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)oc12
InChIKey: PDWOCJYQRFJTLB-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.4, ALogP 2.76, HBA 5, HBD 3, PSA 93.18, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1
InChIKey: JCMFNSIKKLYXCX-NXVVXOECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 875.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.5, ALogP 1.46, HBA 6, HBD 3, PSA 130.72, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1
InChIKey: DQCGXRBVHKPVJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 500.56, ALogP 2.39, HBA 9, HBD 1, PSA 123.88, QED 0.46
Compound (SMILES): Cc1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: GIITUUKTGPPHJY-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 314.44, ALogP 1.84, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): O=c1cc(CSc2nncn2/N=C/c2ccc(O)cc2)occ1O
InChIKey: ARIZCHSVNAXZGH-UBKPWBPPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.35, ALogP 1.82, HBA 9, HBD 2, PSA 113.74, QED 0.54
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: SKNIFYPVJQQQRP-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.65, ALogP 6, HBA 5, HBD 0, PSA 68.2, QED 0.26
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCC1)c1nnnn1-c1ccc(OCc2ccccc2)cc1
InChIKey: BFPVZAUXDOYWFB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.03, ALogP 5.7, HBA 7, HBD 3, PSA 117.95, QED 0.22