lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2oc3ccc(/C=C/C4CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: MIFSMGYHBAGPNQ-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.4, ALogP 4.22, HBA 5, HBD 2, PSA 106.42, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: VZHXYQRJRDRVFA-NDEPHWFRSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 565.56, ALogP 6.86, HBA 6, HBD 1, PSA 85.84, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIKey: ZHYKIHAQANDYMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.47, ALogP 7.02, HBA 4, HBD 2, PSA 72.48, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: OMROKEVDZAWNOU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.26, ALogP 5.17, HBA 4, HBD 0, PSA 52.06, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: PIGADARRDGTCAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 561.78, ALogP 4.19, HBA 9, HBD 1, PSA 69.23, QED 0.35
Compound (SMILES): CO[C@@H]1O[C@H](CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: UQDYDWLHFFFFGT-PYYPWFDZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 525.73, ALogP 5.74, HBA 7, HBD 2, PSA 73.87, QED 0.3
Compound (SMILES): C[C@H]1C[C@@H](NC(=O)[C@@H](O)C(C)(C)C)C[C@H](c2ccc(C(F)(F)F)c3nccnc23)C1
InChIKey: BIPYJUZGNFXNSI-QGDIXAPHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 423.48, ALogP 4.44, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCCOC4)ncc2O3)c1
InChIKey: LVYOUIFPTQZVKI-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 450.5, ALogP 4.01, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): CN1CCc2cc(-c3nc4c(C(N)=O)cccc4[nH]3)sc2C1
InChIKey: QYFRQINXIBOIOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 312.4, ALogP 2.38, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZZHGYQVOTUDVEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 236.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 542.6, ALogP 2.11, HBA 11, HBD 2, PSA 126.62, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: LDQLVDLNBNZAIS-DWMAFCPXSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 1.258 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3657.24
Compound (SMILES): CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(O)nc4)ccc3n2)CC1
InChIKey: LGUHZJIAQMEDLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.07, ALogP 4.35, HBA 8, HBD 2, PSA 80.65, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN3C(=O)CCC3=O)ccc2c1
InChIKey: VASYFZOESRJRPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.35, ALogP 2.13, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): N#Cc1cccc(NC2=NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIKey: DCNKXLRSDASBIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.39, ALogP 2.65, HBA 6, HBD 3, PSA 109.19, QED 0.66
Compound (SMILES): N#CN[C@@H]1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: RBDSMNWWGHWDMP-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 275.31, ALogP 2.68, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): CCOc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: LAHJCVJYCGEQRW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.42, ALogP 4.39, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): CC(C)COC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: PFZIIDVSMULVAE-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.43, ALogP 2.65, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): Cn1cc(-c2ccc(C(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: ZDFIRHIJKVNVDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.43, ALogP 4.14, HBA 4, HBD 1, PSA 68.17, QED 0.67
Compound (SMILES): Cc1cc(C(=O)O)cs1
InChIKey: VFORWJLUXKGLAH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 142.18, ALogP 1.75, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1c(F)cc(-c2cnc3[nH]ccc3c2-c2ccc(N3CCN(C)CC3)cc2)cc1F
InChIKey: LVTSEXYEBKDJBH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.49, ALogP 4.94, HBA 4, HBD 1, PSA 44.39, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RYAUEQRBTUQTPA-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 658.8, ALogP 0.57, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): C[Si](C)(C)c1c(-c2ccc(F)cc2)noc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BAGQCKHLLJCYPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 38160 nM (pChEMBL 4.420000076293945)
Descriptors: MW 390.51
Compound (SMILES): CCCCC(=O)Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: YGFAZOGSVUPPGW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 423.51, ALogP 3.23, HBA 5, HBD 5, PSA 114.45, QED 0.34
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: SDUMILLEJAKOCO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.89, ALogP 3.4, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Nc1sc2ccccc2c1Sc1cccc(Cl)c1
InChIKey: XEHJLCRRTVVKPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.83, ALogP 5.29, HBA 3, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)c(F)c1
InChIKey: ZUXRUQOEFBOTGF-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.89, ALogP 4.57, HBA 6, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: RYAARQOPLCECPU-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 590.81, ALogP 5.32, HBA 5, HBD 0, PSA 68.2, QED 0.13
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: JAPMHNSGCSRBIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.38, ALogP 4.73, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4cccc(Cl)c4)c(N)sc23)ccn1
InChIKey: VIRMYZRDGLRJLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 365.89, ALogP 6.25, HBA 4, HBD 2, PSA 50.94, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: UJHJPWWBAIOOKX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 532.64, ALogP 5.64, HBA 6, HBD 0, PSA 59.31, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(Nc3ccccc3)c2cc1OC
InChIKey: KKMVSXDFOLJGPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.38, HBA 6, HBD 1, PSA 59.51, QED 0.72
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccncc2)CC(C)(C)C3)n1
InChIKey: FKJXSYGMLMNXFZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 304.4, ALogP 3.9, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): N#CC1(c2cc(Nc3nc(NCC(F)(F)F)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: BNHMYSZGOLVPEX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132H homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol) containing 5 μM NADPH and 37.5 μM NADP; 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 60 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: IDH1-R132C homodimer enzyme is diluted to 0.1875 μg/ml in 40 μl of Assay Buffer (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA) containing 5 uM NADPH and 28.75 uM NADP. The concentration of alpha-ketoglutarate in the Substrate Buffer is 1 mM.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 480.38, ALogP 4.62, HBA 8, HBD 2, PSA 112.3, QED 0.49
Compound (SMILES): COCCNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: QVPMLWJGHXDRIZ-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.53, ALogP 1.85, HBA 7, HBD 2, PSA 96.69, QED 0.59
Compound (SMILES): CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: UVIGWWSMAYEMJH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 235.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.52, ALogP 3.68, HBA 8, HBD 0, PSA 110.29, QED 0.32
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3scc(Br)c3c2=O)CC1
InChIKey: CGWHIFGEJWIEAC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 476.4, ALogP 3.21, HBA 6, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C#N)n2)n1)C1CC1
InChIKey: BOOMYPYTFNGPNE-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.44, ALogP 3.23, HBA 7, HBD 2, PSA 99.41, QED 0.79
Compound (SMILES): Nc1oc2c(-c3ccccc3Cl)nccc2c1Nc1ccc(F)c(F)c1
InChIKey: UQTKKTGYJVIPPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.77, ALogP 5.75, HBA 4, HBD 2, PSA 64.08, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)(F)F)n2)ccn1
InChIKey: WNFMSQWPTWVOOP-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 397.36, ALogP 4.66, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CC(=O)N1CC[C@@H]2[C@H](CC[C@]3(C)C(c4cccnc4)=CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@H]12
InChIKey: SKOLIGYYXMHNCK-JWPQATDFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.59, ALogP 4.69, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCC3CC3(F)F)nc(NCC3CC3(F)F)n2)n1
InChIKey: XHKYLNZMSNXADF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.34, ALogP 4.09, HBA 6, HBD 2, PSA 75.62, QED 0.64
Compound (SMILES): CCc1csc(C(=O)O)c1
InChIKey: YKIJVMPJDMKQTP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.21, ALogP 2.01, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)NS(=O)(=O)c2ccccc21
InChIKey: BURRPYTWIQMEAC-LCYFTJDESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 364.22, ALogP 2.96, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]n4)ccn3)c2)c1Cl
InChIKey: COHJFYQXZDDDSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.22, ALogP 3.48, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)COc6ccc(Oc7ccccc7)cc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AUSNUVJOJXHJOX-MPPVOAOXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 696.93, ALogP 9.69, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12
InChIKey: HWDNNXRSMLPGFR-YKXUKSTASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to HER2 extracellular domain (unknown origin) by SPR analysis
Measurement: Kd = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 785.09, ALogP 8.21, HBA 5, HBD 7, PSA 186.5, QED 0.02
Compound (SMILES): COc1ncc(-c2ccc3ncc(C)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XUEJBBRTXBMNEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.45, ALogP 3.15, HBA 7, HBD 1, PSA 102.66, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: FFYCIFJLWYAJDJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 334.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: TVWRIIRJEFUOLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 300.75, ALogP 4.1, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(C(=O)c3sc(N4CCOCC4)nc3-c3ccccc3)cnc2N)cc1
InChIKey: CIFGRYLZBIIHOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.55, ALogP 3.95, HBA 8, HBD 1, PSA 86.27, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccccc1COc1cccc(C(F)(F)F)c1
InChIKey: GFIDRUGLUSLODB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.33, ALogP 6.88, HBA 3, HBD 0, PSA 52.37, QED 0.25
Compound (SMILES): CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-RIPNRHRMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: HJXDCOSNNVYHCY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.15, ALogP 3.41, HBA 4, HBD 1, PSA 60.91, QED 0.87
Compound (SMILES): O=C(O)c1ccc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)c-2cc1
InChIKey: AIHVJYFGVPIWAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.29, ALogP 4.74, HBA 2, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CC(O)(CN(C1(C)CCCC1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: KHNNUPZXKPLNLK-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.55, ALogP 4.42, HBA 4, HBD 1, PSA 62.54, QED 0.6
Compound (SMILES): C[C@H](OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C(F)(F)F
InChIKey: BPSYRTWSVUOMPE-NRFANRHFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 588.65, ALogP 6.11, HBA 6, HBD 0, PSA 85.8, QED 0.35
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: KBMLZVOAQHNHLG-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 657.63, ALogP 5.93, HBA 5, HBD 2, PSA 107.02, QED 0.1
Compound (SMILES): CC(C)n1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c21
InChIKey: ODGACFGAGYOOJS-HDJSIYSDSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.44, ALogP 3.3, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): COc1cccc(-c2cc(C(C)=O)ccc2OCc2ccccn2)c1
InChIKey: KBKLLBZMDNRSOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.39, ALogP 4.54, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIKey: FTKYSFLMVOPKTH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Irreversible inhibition of recombinant KDM5B ARID/PhD1 domain deletion mutant (1 to 755 residues) (unknown origin) expressed in Escherichia coli using H3 (1 to 21 residues) K4me3 as substrate preincubated for 10 mins followed by substrate/alphaKG/(NH4)2Fe(SO4)2 addition measured after 1 hr by alphaLISA assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.53, ALogP 4.17, HBA 6, HBD 2, PSA 88.68, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: YIDIBSNLMUVHEC-YOGANYHLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4182.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccncc3)CC2)cc1
InChIKey: AZNFBEXFQBFYOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys-Green as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.63, ALogP 4.26, HBA 6, HBD 2, PSA 74.49, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1c1cccnc1
InChIKey: KQKHLUYWFFNNAT-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.38, ALogP 2.34, HBA 5, HBD 0, PSA 68.73, QED 0.86
Compound (SMILES): COc1ccc(OC)c(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1
InChIKey: VCBUVKNXUBPBBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.45, ALogP 2.63, HBA 8, HBD 3, PSA 128.46, QED 0.55
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC12CC2
InChIKey: ZJDUQKPBAGGECL-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 428.47, ALogP 2.16, HBA 7, HBD 1, PSA 125.33, QED 0.49
Compound (SMILES): C#Cc1cc(Nc2c(N)oc3c(-c4ccncc4)nccc23)ccc1F
InChIKey: AVPNERFXBKZEPH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 344.35, ALogP 4.34, HBA 5, HBD 2, PSA 76.97, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N(C)CCN(C)C)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: CPQZWBWDXGADIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465, ALogP 5.16, HBA 7, HBD 1, PSA 70.32, QED 0.39
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2cccc(F)c2c2c(F)cccc21
InChIKey: XHCMDCBFLIRMPJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)ccc1Oc1ccccc1)c1cccc(S(C)(=O)=O)c1
InChIKey: RMTBNMIGURGIFC-HNNXBMFYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.48, ALogP 5.39, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(F)c1F
InChIKey: RVRDXQKIKDRDJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.31, ALogP 4.63, HBA 4, HBD 2, PSA 63.32, QED 0.3
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2
InChIKey: NGQVCINKVAWYDL-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 390.51, ALogP 1.99, HBA 8, HBD 3, PSA 117.26, QED 0.66
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: IPHOLKTXQVULGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Inhibitory Activity Assay:     1.2.2 Preparation of kinase solution: Kinase solutions having the concentrations required for each reaction system were prepared from 100 ng/μl kinase stock solution and the 1× kinase reaction buffer.    1.2.3 Preparation of the test compound solution and control LY2835219 solution:      (1) Preparation of control LY2835219 solution        a. 1 μl of 10 mM standard substance stock solution was taken and added to 9 μl of kinase reaction buffer I and mixed well; then 90 μl of kinase reaction buffer I was added and mixed well; then 100 μl of kinase reaction buffer I was added and mixed well. The final concentration was 50 μM.        b. 40 μl of kinase reaction buffer II was added into B2 to B10 of a 96-well plate, and 50 μl of the above solution was added into B1;        c. 10 μl of solution was taken from well B1, added into B2, and mixed well; then 10 μl of the resulting solution was taken and added into B3, and dilution was carried out in sequence to B9, so as to obtain control solutions that are diluted by 5-fold sequentially.      (2) Preparation of test compound solution:        a. Test compound solutions at a certain concentration were taken, respectively, diluted with kinase reaction buffer I to a final concentration of 50 μM compound solution;        b. 40 μl of kinase reaction buffer II was added into H2 to H10 of the 96-well plate; and 50 μl of the above solution was added into H1;        c. 10 μl of solution was taken from well H1, added into H2, and mixed well; then 10 μl of the resulting solution was taken and added into H3, and dilution was carried out in sequence to H9, so as to obtain test compound solutions that are diluted by 5-fold sequentially.    1.2.4 Preparation of a mixed solution of reaction substrate and ATP:      a. Preparation of ATP solution:      200 μl of 0.1 mM ATP solution: 2 μl of 10 mM ATP was added to 198 μl of kinase reaction buffer I;      300 μl of 50 μM ATP solution: 150 μl of kinase reaction buffer I was added to 150 μl of the above 0.1 mM ATP solution;      b. Preparation of 300 μl of reaction substrate solution:      150 μl 1 μg/μl reaction substrate stock solution was added to 150 μl kinase reaction buffer I, and mixed well;      c. The above a/b solutions were mixed to obtain mixed solutions, respectively.
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.56, ALogP 4.75, HBA 7, HBD 2, PSA 78.33, QED 0.59
Compound (SMILES): CCCN1C(=N)[C@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O
InChIKey: RLGCWSQBPDYQFO-UTYWTXRGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 556.6, ALogP 2.07, HBA 8, HBD 4, PSA 166.72, QED 0.33
Compound (SMILES): O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccccn1
InChIKey: QBKBBNQVYLLISY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 318.38, ALogP 2.82, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CNc1ncc(C(=O)NCCc2ccc(OC)c(OC)c2)c2nc(-c3ccco3)nn12
InChIKey: IPODLSBKCXDISS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.45, ALogP 2.42, HBA 9, HBD 2, PSA 115.81, QED 0.44
Compound (SMILES): O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: ROIHCRTXXJIAPG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 479.54, ALogP 3.12, HBA 6, HBD 2, PSA 105.98, QED 0.36
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(NS(C)(=O)=O)cn23)CC1
InChIKey: LJLPLBIJMMUCSK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.96, ALogP 2.09, HBA 7, HBD 1, PSA 99.91, QED 0.62
Compound (SMILES): Cc1cc(-c2ccncc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: BCVOVTNIRFKYHC-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.53, ALogP 5.77, HBA 5, HBD 1, PSA 82.97, QED 0.46
Compound (SMILES): CC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC#N)c(=O)n3CC2CC2)CC1
InChIKey: ZTTOLYZHBSVAED-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.45, ALogP 0.93, HBA 7, HBD 1, PSA 113.96, QED 0.79
Compound (SMILES): CC(C)CN1C[C@@H](C)[C@H](c2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)C1
InChIKey: HIKKDJAUKBEIOR-CZUORRHYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.47, ALogP 2.16, HBA 6, HBD 1, PSA 76.04, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CC(Nc1nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n1)C2
InChIKey: KUJAJRWAMBXQRE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.48, ALogP 5.14, HBA 7, HBD 2, PSA 84.85, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)n1
InChIKey: ZZIVQVAUEFGMNM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.44, ALogP 4.77, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CN(c1ccc(-c2cc3cccnc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: NBDLBNPFPBBYKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.52, ALogP 4.14, HBA 6, HBD 2, PSA 74.17, QED 0.7
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)C1CC1
InChIKey: QUEPTHRHPJWTRE-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.7