lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CC[C@@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: VQQUXURSDIAWIJ-SNVBAGLBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Human Topoisomerase I Relaxation Inhibition Assay: Human topoisomerase I relaxation assays were carried out with 0.5 U of enzyme in reaction buffer supplied by the manufacturer. The enzyme was mixed with the indicated concentration of compound dissolved before 200 ng of supercoiled pBAD/Thio plasmid DNA was added in the same buffer, for a final volume of 20 μL. Following incubation at 37° C. for 30 minutes, the reactions were terminated with a buffer containing 5% SDS, 0.25% bromophenol blue, and 25% glycerol, and analyzed by agarose gel electrophoresis.Human topoisomerase I and topoisomerase IIα were purchased from TopoGen (Buena vista, CO, USA).
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.38, ALogP 2.05, HBA 7, HBD 3, PSA 123.81, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCCCC4)cc3)ccc21)C(=O)NO
InChIKey: IASUMLLILHNANQ-PBXQCXKZSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 447.58, ALogP 2.9, HBA 5, HBD 4, PSA 84.83, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-CVEARBPZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CLXOEYRLLVMPJB-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 525.66, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(F)c2)C3)c1
InChIKey: GQEUBMZAWXJOLM-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 614.6, ALogP 5.78, HBA 6, HBD 0, PSA 85.16, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)nc1
InChIKey: WFBRJBQNYOSYST-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 520.57, ALogP 3.9, HBA 8, HBD 1, PSA 131.55, QED 0.38
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1ccc(Cl)cc1Cl
InChIKey: XLDARIDHSKXNLT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.28, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COCCn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: CTHLAPNHCMOVBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.23, ALogP 4.24, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): C#CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ONLWPFYSGUGFBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.48, ALogP 3.6, HBA 4, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)nc2ccc(Cl)cc2c1O
InChIKey: UPMBXOHLGCIFLZ-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 assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 304.78, ALogP 3.53, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): N#Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: DPKDVJYPLBKDHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.46, ALogP 1.82, HBA 4, HBD 2, PSA 84.56, QED 0.85
Compound (SMILES): FC(F)(F)c1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: AEIPCMGZCAFHRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.63, ALogP 5.12, HBA 9, HBD 1, PSA 87.99, QED 0.31
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCC6(CCN(C)CC6)CC5)c(C)c4)nc32)C1
InChIKey: ZAUHBLDNEWOLFI-NDEPHWFRSA-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 = 224.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 670.83, ALogP 5.95, HBA 8, HBD 1, PSA 97.38, QED 0.33
Compound (SMILES): O=C(NCc1ccncc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccncc5)cnc34)cccc2c1
InChIKey: AAEFWTWIEWZGDE-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 588.72, ALogP 6.23, HBA 8, HBD 2, PSA 109.76, QED 0.19
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCO[C@H]2OCC3)cc1F
InChIKey: XWMXOCYELLGRQF-FZNQNYSPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.91, ALogP 3.3, HBA 7, HBD 2, PSA 89.55, QED 0.73
Compound (SMILES): CC(=O)SCC(CCc1ccccc1)P(=O)(O)O
InChIKey: RWVIXGLOYRSVSU-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.31, ALogP 2.45, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): Clc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: OZXIGLKISXJFGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.92, ALogP 5.02, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): O=C(C[C@]1(O)CC[C@H](Cc2ccc(F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KQKYIUVHVBZFBO-VVONHTQRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.43, ALogP 3.75, HBA 4, HBD 3, PSA 95.33, QED 0.61
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: MRAYRMSFMXCRAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.49, ALogP 2.51, HBA 8, HBD 1, PSA 114.03, QED 0.56
Compound (SMILES): CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: REVJNSVNICWODC-KIDMSAQOSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.66, ALogP 2.92, HBA 5, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CCOc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: WBYUTSMEYSWTJV-UHFFFAOYSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 656.79, ALogP 8.19, HBA 5, HBD 1, PSA 57.7, QED 0.2
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)C)c3)c(=O)n12
InChIKey: QELDSOIUAJIEGL-INIZCTEOSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 473.61, ALogP 3.74, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1
InChIKey: ACLUEOBQFRYTQS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.44, ALogP 4.44, HBA 4, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): CN[C@@H](C)Cc1ccc(OC)cc1
InChIKey: UGFMBZYKVQSQFX-VIFPVBQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 179.26, ALogP 1.85, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN(C)C(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: JJYJXZODNWHHKA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.63, ALogP 4.7, HBA 7, HBD 0, PSA 71.66, QED 0.48
Compound (SMILES): Cc1ccc([C@@H](C)n2nnc3cnc4ccc(-c5ccnc(C)c5)cc4c32)cc1
InChIKey: XMGLDSGFTZRJFY-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.47, ALogP 5.27, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NAISJNRYSPDSSQ-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1070.4
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccccc2)cc1OC
InChIKey: YCQSXPGNRWLUMG-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 467.54, ALogP 6.23, HBA 6, HBD 0, PSA 39.52, QED 0.29
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PSGZJLOFBOICNP-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 620.9, ALogP 9.12, HBA 4, HBD 2, PSA 80.14, QED 0.18
Compound (SMILES): CC1CC(SCc2ccc(Cl)cc2Cl)=NC(=O)N1
InChIKey: OEUFUYKABZISLG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 303.21, ALogP 4.13, HBA 2, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZWOQNYUCISBTBY-XUIWWLCJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): CN(C)C(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: IODZETSTURVLQS-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.61, ALogP 2.87, HBA 6, HBD 2, PSA 89.62, QED 0.74
Compound (SMILES): CSc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12
InChIKey: MPYJGNDQTUGNOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of CP55940-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluor-4 AM dye based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.65, ALogP 4.39, HBA 5, HBD 1, PSA 46.5, QED 0.66
Compound (SMILES): O=C(OCC(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: DRBPIQSNRPRBLF-NHAGDIPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 369.32, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CC(C)CC(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: ZTLVQLMWISVHNO-XQNSMLJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.63, ALogP 4.69, HBA 4, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: XLCQNEBOQXQNGA-IYRWRCLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(F)cccc32)cc1
InChIKey: PMBOZYNUDMFIIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.43, ALogP 1.12, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: LTKMEFKGHWVDLJ-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 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): COc1cccc(/C=C2\Oc3c(CN(C)C)c(O)cc(C)c3C2=O)c1
InChIKey: PSGSGLGAGBSKLL-YVLHZVERSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.39, ALogP 3.39, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)cc12
InChIKey: IJCIUYHKCPCMCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.88, ALogP 4.1, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLTODVUQFTWMQS-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 408.91, ALogP 1.75, HBA 5, HBD 2, PSA 95.74, QED 0.79
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccccc4)cc3)c(N)c2c1C
InChIKey: HPKJBFJEFUMCOF-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 388.5, ALogP 4.49, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-QHCPKHFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): C[C@](N)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: SKHOHAHLSXSETC-LBPRGKRZSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.26, ALogP 3.12, HBA 3, HBD 2, PSA 63.93, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C\Cc1cc(O)ccc1O)C(=O)O
InChIKey: HVLZHPCKWVKAQH-WDBVYENDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal mucosa assessed as reduction in glucose production using sucrose as substrate measured after 40 mins by glucose oxidase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.45, ALogP 5.12, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: OPGFKENNFHVHEU-CALJPSDSSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: VCXWHCLRELGBKM-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 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 547.6, ALogP 2.34, HBA 9, HBD 5, PSA 188.31, QED 0.18
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1
InChIKey: QSZIECXNQDNMNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.94, ALogP 4.13, HBA 7, HBD 2, PSA 115.28, QED 0.46
Compound (SMILES): Cn1ccc(C2CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)n1
InChIKey: QRQKMTDKGBTTRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 331.22, ALogP 2.45, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): c1cc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DCOKRGDBOMKVGP-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.52, ALogP 3.51, HBA 5, HBD 2, PSA 62.41, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZEMPUESVXFOOBX-IIBQGKRMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 290.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1139.32
Compound (SMILES): CCCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VMAFVCOCDIQPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 368.44, ALogP 5.43, HBA 3, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cc(Cl)cc1Cl
InChIKey: RRDWZHLGSMFGLN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.73, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3cccc(F)c3)cc2)=NN1
InChIKey: TUKIXIRJCDPSNH-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.3, ALogP 2.8, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)NCC2
InChIKey: QZKKZCIZIUWXFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.38, ALogP 4.07, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): c1ccc(CNCCn2c(-c3cccs3)cc3ccccc32)nc1
InChIKey: XESHALHZSKFLSE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 333.46, ALogP 4.55, HBA 4, HBD 1, PSA 29.85, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)/C=C\C(=O)Nc2cccc(C(N)=O)c2)CC1
InChIKey: BSVITRQUFSAGJN-FPLPWBNLSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.45, ALogP 1.36, HBA 5, HBD 2, PSA 122.04, QED 0.74
Compound (SMILES): CC(C)(CN)CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: YPWOVOYHSYFRRC-PKTZIBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.59, ALogP 3.85, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl
InChIKey: RESZILDIQVNANF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 686.94, ALogP 7.39, HBA 8, HBD 2, PSA 121.06, QED 0.07
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: VDDAQULAKJCUMT-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 285.37, ALogP 4.07, HBA 1, HBD 1, PSA 29.9, QED 0.32
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(F)cc1
InChIKey: UCIXDFNYZXVOPF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 281.29, ALogP 3.07, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCOC)cc23)c1
InChIKey: OCJYRPUHXRHHHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 527.55, ALogP 4.36, HBA 6, HBD 2, PSA 102.42, QED 0.35
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: ZNSPHKJFQDEABI-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of TPH2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.99, ALogP 5.09, HBA 7, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CC1Cc2c(sc(NC(=O)c3ccccc3O)c2C(N)=O)C(C)O1
InChIKey: PBKNYWOKAUKJJG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.41, ALogP 2.83, HBA 5, HBD 3, PSA 101.65, QED 0.8
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(O)cc3)c12
InChIKey: MIUAEOAFMQTRDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.25, ALogP 1.78, HBA 5, HBD 3, PSA 111.61, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CC[C@H](O)C3)c12
InChIKey: QQFXLXJVJVOVEK-ZETCQYMHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.26, ALogP -0.02, HBA 6, HBD 3, PSA 114.85, QED 0.65
Compound (SMILES): CC(=O)N1CCC(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: KBMRQCQCDYQDIH-HDICACEKSA-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 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.53, ALogP 2.09, HBA 8, HBD 2, PSA 117.93, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: OWXQVFOVTFJPJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 510.59, ALogP 7.79, HBA 4, HBD 3, PSA 96.89, QED 0.24
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1S(=O)(=O)C=C2
InChIKey: GRYYSBBYPRNWEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 593.73, ALogP 4.43, HBA 10, HBD 2, PSA 151.14, QED 0.38
Compound (SMILES): Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl
InChIKey: ULHDGVWUXSAKRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.18, ALogP 5.83, HBA 0, HBD 2, PSA 31.58, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: OGDYECJROKYFGR-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 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.31
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](C(C)C)NC(=O)CNC(=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: NLTKRFJIWZFZTF-QLPMLMMXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 2154.67
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CC[N+]1(C)CCCC21.[I-]
InChIKey: VNPNCSVTUKMVBP-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 310.42, ALogP 4.33, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c(C)c2)ncn1
InChIKey: RGRAHQLJPCEFAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 5.28, HBA 5, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccccc21
InChIKey: NUWBFDGORDYYNP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 275.26, ALogP 2.62, HBA 3, HBD 1, PSA 67, QED 0.64
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: CAOQXDWNQZWERF-FSJBWODESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): O=C(c1cnc(-c2cccc(Cl)c2Cl)s1)N1CCOCC1
InChIKey: OPRFFEKUXYODOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: YLWDYILBDNIYEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.37, ALogP 4.89, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4Cl)cc23)CC[C@]1(C)N
InChIKey: BAFOJAKEJZYHNX-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(-c2ccccc2)n1
InChIKey: TVQIAQPBIDLYOL-OYRHEFFESA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.54, ALogP 4.03, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(/C=N/O)cc3c2)CC1
InChIKey: WUKHFCSRRUQMMT-HKOYGPOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1
InChIKey: YOWPJBDLRHBQKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.88, ALogP 2.79, HBA 6, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: DEEXRSVPPIHRPQ-HHHWCONFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1463.79
Compound (SMILES): Cc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: ATODVBDYYQZKSJ-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2nc(Nc3ccc(Cl)cc3F)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QKIBRDGEKNXZLL-UQCYUJMQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 578.05, ALogP 4.78, HBA 10, HBD 3, PSA 123.14, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: QQBWBLRTKSXGTQ-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)cc(F)c34)cc2)CC1
InChIKey: BMVFCJGZPZRJKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): CC1(O)CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)CC1
InChIKey: NDKLFAFRLMGBMW-QHCPKHFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.52, ALogP 3.18, HBA 8, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): Cl.Clc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
InChIKey: JCEJQXMUTLGNJV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.82, ALogP 6.86, HBA 1, HBD 0, PSA 12.89, QED 0.3
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1
InChIKey: IOUSCHMIPYKNLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 3.04, HBA 6, HBD 1, PSA 101.91, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: KYLQWMWQFORRJD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 272.3, ALogP 2.43, HBA 4, HBD 3, PSA 70.59, QED 0.58