lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCCO2
InChIKey: DJWUWQKHGCJTLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 421.55, ALogP 5.07, HBA 5, HBD 1, PSA 46.09, QED 0.6
Compound (SMILES): COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1
InChIKey: RQIVQXFEBIUJQL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant His6-tagged bHLH-LZ domain of human Myc expressed in Escherichia coli strain BL21DE3(plysS) assessed as inhibition of protein/His6-tagged human Max/HEX-tagged double-stranded oligonucleotide complex formation preincubated for 90 mins followed by oligonucleotide adition and measured after 15 mins by electrophoretic mobility shift assays
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 404.38, ALogP 4.64, HBA 8, HBD 1, PSA 120.39, QED 0.29
Compound (SMILES): Nc1nc2oc3cc(C4CCCCC4)ccc3c(=O)c2cc1C(=O)O
InChIKey: GZYNTHMFEOIQMO-UHFFFAOYSA-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 338.36, ALogP 3.67, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): CCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: GEPMWQKOJVVCJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 312.41, ALogP 3.37, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CCc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(CC)s2)s1
InChIKey: QXYNMQWQESGUFI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.56, ALogP 2.61, HBA 9, HBD 2, PSA 109.76, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCOCC4)c(Cl)c3)ncc2Cl)c1
InChIKey: HQYAORCHFWHEIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 543.41, ALogP 4.63, HBA 8, HBD 3, PSA 117.71, QED 0.33
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1cccc2ccccc12
InChIKey: OYCQSCPHBYKGHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.85, ALogP 6.45, HBA 2, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: PWILDKRUNPVJAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.54, ALogP 4.24, HBA 5, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: UMHCMHNLJIHAIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 449.53, ALogP 4.11, HBA 5, HBD 1, PSA 69.81, QED 0.64
Compound (SMILES): CCCCOc1cccc(CCNCC(=O)N(C)C)c1.Cl
InChIKey: DXNSJWVLSBMXNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel tail current by plate-based planar patch clamp assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 278.4, ALogP 2.09, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: RXTZOEXHPODFBT-DAFODLJHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.54, ALogP 5.59, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3ncc[nH]3)nc21
InChIKey: SBNZJYXZOBPFCY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 264.24, ALogP 1.58, HBA 4, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): C#CCCCCOc1ccc(C=O)cc1
InChIKey: AALDCRHDWQVCIG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 202.25, ALogP 2.68, HBA 2, HBD 0, PSA 26.3, QED 0.4
Compound (SMILES): O=S1(=O)CCCN1C[C@@H](O)Cn1c2ccccc2c2ccccc21
InChIKey: KBUAONWROSSDRE-CQSZACIVSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.44, ALogP 2.19, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIKey: CXTMGFVWPPKROS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.26, ALogP 3.74, HBA 6, HBD 0, PSA 56.49, QED 0.64
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: HJCRKYCQHOQKKS-NSHDSACASA-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 7.301000118255615)
Descriptors: MW 494.4, ALogP 5.01, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): CC(CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)c1ccccc1
InChIKey: UVLAZDDPPIMVMO-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 = 8966 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.58, ALogP 4.22, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): O=S1(=O)C(F)CCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: RVQVMQYSHGPVLW-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.43, ALogP 2.49, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=C(NCCC1C(=O)Nc2ccccc21)OCc1ccccc1
InChIKey: JXMARPPUCHEAQG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 58330 nM (pChEMBL 4.230000019073486)
Descriptors: MW 310.35, ALogP 3.04, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Oc1ccc(Cl)c(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: UIJQBIDJNBKOKC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 545.5, ALogP 5.33, HBA 9, HBD 2, PSA 88.33, QED 0.17
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccccc4)c(N)sc23)ccn1
InChIKey: JIKWEVVFEGVNRQ-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 331.44, ALogP 5.6, HBA 4, HBD 2, PSA 50.94, QED 0.51
Compound (SMILES): COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)C)c1
InChIKey: OBJNBTSQQVOQHS-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.5, ALogP 4.56, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RBRVGSXZANYOHL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 540.76, ALogP 2.3, HBA 10, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): Clc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: SSFFXSKRQXVLOJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 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 350.81, ALogP 3.63, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: KTYWQJFYNDDTGG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 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 298.17, ALogP 3.8, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): c1cc(-c2cnco2)nc(-c2cnc(-c3cccc(-c4cccc(-c5ncc(-c6cccc(-c7cnco7)n6)o5)n4)n3)o2)c1
InChIKey: LMVRDHUJKDYIMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ATP competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.55, ALogP 6.89, HBA 12, HBD 0, PSA 155.68, QED 0.19
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: XSUQLXXEMXFUDK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 472.98, ALogP 4.28, HBA 6, HBD 0, PSA 66.63, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIKey: ITOHYYQDWVLDKH-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.73, ALogP 6.73, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): COc1ccc(-c2ccccc2OCc2ccccn2)cc1
InChIKey: SBJCVQPKDVHASB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 4.34, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XSGYAONDLYPQGB-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4272.74
Compound (SMILES): CC(C)(C)Nc1nc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: GSAWFHLLQMRJAD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): COc1cccc(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1
InChIKey: PBVPHWLEVCHIRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.42, ALogP 2.62, HBA 7, HBD 3, PSA 119.23, QED 0.61
Compound (SMILES): Cc1cccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)c1
InChIKey: ONQULHWPVWQCNN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.5, ALogP 2.56, HBA 5, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): O=C1C(=O)N(CCCCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: XAMVOBRYUJCXJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.47, ALogP 3.79, HBA 4, HBD 0, PSA 74.76, QED 0.47
Compound (SMILES): CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CNC(C)=O)[C@H]1O
InChIKey: ZLESIXPPLUNLCM-YUSYNUEUSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY expressed in Escherichia coli membrane using Park's nucleotide as substrate pretreated for 30 mins followed by substrate addition measured up to 2 mins by fluorescence assay
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 988.02, ALogP -6.51, HBA 19, HBD 16, PSA 435.67, QED 0.04
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c2ccccc12
InChIKey: QYGSSBGCBQNYDV-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 peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 371.38, ALogP 3.62, HBA 6, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: KMHNZVWSMBCPMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.57, ALogP 5.81, HBA 6, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)cc1
InChIKey: UGFTVZGGGIPQOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.43, ALogP 4.01, HBA 5, HBD 1, PSA 60.69, QED 0.69
Compound (SMILES): N#CN[C@H]1CCOc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: XUOPPKZGCWSZIU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 291.31, ALogP 2.52, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1
InChIKey: JSHYFCYPEAAONQ-QGZVFWFLSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 467.46, ALogP 4.23, HBA 6, HBD 1, PSA 92.59, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: XTTNQXBGYDONLH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 578.51, ALogP 6.79, HBA 4, HBD 1, PSA 70.08, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CC(Cc1ccc(O)cc1)NC(=O)CC(CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)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
InChIKey: YRZRZEZYQLLXHK-PCOIMXLVSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 931.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 3613.19
Compound (SMILES): O=C(O)c1ccnc(-n2ccc(Cc3ccccc3)n2)c1
InChIKey: UEFZTBOXYTUEQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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 279.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc3ccccc3c2)n1
InChIKey: XRQIAALWJHJSBJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): c1cc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)nc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)c1
InChIKey: FZMULGSCSMOHRS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ATP competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.46, ALogP 5.83, HBA 11, HBD 0, PSA 142.79, QED 0.27
Compound (SMILES): Cc1nc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)c[nH]1
InChIKey: WXUIXALGZVQUGH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 399.4, ALogP 3.77, HBA 6, HBD 3, PSA 91.41, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1
InChIKey: CEULGBOLQRVNEE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of FLAG-tagged HDAC2 (unknown origin) expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 660.67, ALogP 3.25, HBA 12, HBD 3, PSA 211.91, QED 0.09
Compound (SMILES): CCC(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIKey: IUNGMCZDZCURDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.52, ALogP 4.12, HBA 5, HBD 1, PSA 91.02, QED 0.68
Compound (SMILES): COc1cccc(-c2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)c1
InChIKey: SICIBEVTTATEAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.33
Compound (SMILES): Cc1nc(C)c(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIKey: NMGNSNUSOVFCDS-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.54, ALogP 1.65, HBA 8, HBD 1, PSA 103.06, QED 0.66
Compound (SMILES): CC(C)CC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: RAQWQNOQURLRFU-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.43, ALogP 2.43, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): c1ccc2c(c1)CC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2
InChIKey: AEINLPGZMRICQO-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 peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 343.39, ALogP 2.54, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-n3cc(Cl)cn3)n2)CC1
InChIKey: QSWMJNNVEMLNDB-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 R132C 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 447.87, ALogP 4.69, HBA 7, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN(C)Cc1nc2c(N)nc3cc(-c4cc[nH]n4)ccc3c2[nH]1
InChIKey: XLPKRTFRNZBWEF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.39, ALogP 2.54, HBA 5, HBD 3, PSA 99.51, QED 0.54
Compound (SMILES): CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: CVNXUNVHFJANHX-HXUWFJFHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.44, ALogP 4.83, HBA 5, HBD 2, PSA 94.67, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cc4ccccc4s3)cc2)[C@H]1NC(C)=O
InChIKey: DSRHDFMYUHIMKS-BXTSTYNKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)
UniProt: Q07599
Assay: Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 466.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 506.67, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: UEPPBJWMOQEIAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 633.66, ALogP 3.92, HBA 9, HBD 3, PSA 139.19, QED 0.17
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(OC)c(OC)c2)c2nc(-c3ccco3)nn12
InChIKey: CJWPDQKJIQQPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc2cc[nH]c2c1
InChIKey: YSKDANZJZJAOHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 318.34, ALogP 3.33, HBA 4, HBD 2, PSA 83.8, QED 0.61
Compound (SMILES): CCOc1ccccc1-c1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: VVTMPNJSCJTCMY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.31, ALogP 3.24, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: IHHRRXJIAPKDJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 460.6, ALogP 3.92, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1Cl
InChIKey: QOGLFESXILBSFS-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.91, ALogP 4.05, HBA 4, HBD 2, PSA 77.15, QED 0.68
Compound (SMILES): Nc1oc2c(C3CCCCC3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IUXCTLBDXIQRBV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 359.83, ALogP 5.99, HBA 4, HBD 2, PSA 64.08, QED 0.6
Compound (SMILES): CC1(C)Cc2cccc(COc3ccnn3-c3cc(C(=O)O)ccn3)c2O1
InChIKey: XUYSGGCAQKHJKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-BDAKNGLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(-c6nc7ccccc7[nH]6)nn5)CC4)cccc3[nH]2)cc1
InChIKey: VQFMTEHWCRXTQW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 531.67, ALogP 5.31, HBA 7, HBD 2, PSA 94.55, QED 0.31
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2OC)[nH]c2c1cc(O)c1ccccc12
InChIKey: FXSHPCFORZZMRQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.4, ALogP 4.88, HBA 4, HBD 2, PSA 71.55, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nc(-c1ccncc1)n2Cc1cccc(Cl)c1
InChIKey: KSLJGPBOKODXIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.84, ALogP 4.42, HBA 5, HBD 0, PSA 64.85, QED 0.45
Compound (SMILES): C[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cncnc4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl
InChIKey: WBTJSFNGFIIFES-UHWFRNQFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 588.58, ALogP 7.07, HBA 4, HBD 1, PSA 61.36, QED 0.32
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3CC[C@@H]12
InChIKey: DECURNMHKBVONE-YHYVQYDKSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 374.48, ALogP 3.55, HBA 4, HBD 2, PSA 83.83, QED 0.79
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: KQPYGTOTVLIIEB-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 R132C 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 7.300000190734863)
Descriptors: MW 454.38, ALogP 5.22, HBA 6, HBD 2, PSA 75.62, QED 0.41
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1
InChIKey: GZXNPYNLEUZRFM-UHYCVJNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 2.05, HBA 7, HBD 3, PSA 129.89, QED 0.5
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@H]1[C@@H](CC=C(C)[C@@H]1OO)C(C)(C)O2
InChIKey: JNXURFYVNRWGOD-JBBQQGGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: RLKOZTUQTILVBD-CHQQOIJLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 652.69, ALogP 0.46, HBA 9, HBD 7, PSA 235.2, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Cl)cn12
InChIKey: KFMPJPLODWMESO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of inactivated state of recombinant human NaV1.7 R1605A mutant expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential after 20 mins by Qube384 automated voltage clamp method
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.93, ALogP 3.35, HBA 6, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): CC(=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](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1c(F)c(F)c(C(=N)N)c(F)c1F)C(C)C
InChIKey: GCTNHYIJULXFKG-LBAOHOFOSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1099.33
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
InChIKey: QYZVFUMRAFRVLT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.7, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): FC1(F)CC2(CC(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cccc(Cl)n4)n3)C2)C1
InChIKey: PBFHHOMGSNGWEC-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 R132C 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 482.91, ALogP 5.57, HBA 6, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)c(Cl)c3)C3CC3)cn2)c1
InChIKey: BBESHVKYJDBNOB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 431.32, ALogP 4.61, HBA 5, HBD 1, PSA 71.25, QED 0.56
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(Br)c1
InChIKey: ZKGMEKBNNPAEPX-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 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 252.12, ALogP 2.73, HBA 2, HBD 2, PSA 54.7, QED 0.82
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: KWGAZSCLSKRXDB-KDPMWXOTSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3035.86
Compound (SMILES): Cc1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)ccc1S(N)(=O)=O
InChIKey: SMMADIZCHSPAOZ-HDICACEKSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 476.61, ALogP 3.21, HBA 7, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(I)c1
InChIKey: NROUPUHKAZVXCB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 351.15, ALogP 3.76, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): COC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: ZWIINAHLXVGYLK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 285.34, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: WBQBJTNMBDYBHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 364.19, ALogP 3.85, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: HFPHJFBAGWOOFH-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 4.62, HBA 5, HBD 1, PSA 60.45, QED 0.57
Compound (SMILES): COc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: JYSZLOJJRAJVHI-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 253.34, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1
InChIKey: OEZMYBWVEZJDEH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.81, ALogP 5.18, HBA 5, HBD 2, PSA 76.97, QED 0.53
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2c(C)cc(=O)oc2c1
InChIKey: XGYLSSFECKLLSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 475.42, ALogP 5.7, HBA 5, HBD 0, PSA 45.92, QED 0.32