lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: MMLXFCRELNULJC-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 507.59, ALogP 3.9, HBA 6, HBD 2, PSA 105.98, QED 0.33
Compound (SMILES): CC(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: YWXXTHVPXUZNGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.45, ALogP 2.23, HBA 6, HBD 2, PSA 87.97, QED 0.87
Compound (SMILES): O=C(c1ccc(=O)[nH]c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: CSHLMXJQHUKZGK-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 524.02, ALogP 4.97, HBA 5, HBD 1, PSA 73.71, QED 0.35
Compound (SMILES): CCS(=O)(=O)N(C)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: CTPVKHUSMWKLJR-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 490.03, ALogP 3.1, HBA 6, HBD 0, PSA 78.23, QED 0.53
Compound (SMILES): Cc1coc2c1c(=O)oc(=O)c1c3c(ccc12)C(C)(C)CCC3
InChIKey: AZZOSPOHDDQAFO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using o-NPA as substrate
Measurement: Ki = 0.328 nM (pChEMBL 9.479999542236328)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 60.42, QED 0.63
Compound (SMILES): O/N=C1\CCCC(c2ccc(O)cc2)CC1
InChIKey: OLTJBWNNCOSOHB-WYMLVPIESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 3.27, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): Nc1nc2oc3cc(CCC4CCCC4)ccc3c(=O)c2cc1C(=O)O
InChIKey: DCWQBCJFMTWAMV-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 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.39, ALogP 3.74, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): CC(O)(CN1CCCNS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: LDSUSSIIYRUWEK-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.46, ALogP 2.36, HBA 4, HBD 2, PSA 74.57, QED 0.69
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(I)c2)=N1
InChIKey: HMTGYTOCZCEPBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 383.24, ALogP 2.64, HBA 5, HBD 3, PSA 74.8, QED 0.65
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2)cn1
InChIKey: GOXJJMRPXJZYOP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.42, ALogP 3.73, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1
InChIKey: GLCIBEGENZSGCS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 389.46, ALogP 5.19, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C(c1cn[nH]c1)N1CCN(Cc2c(-c3ccc(Cl)cc3F)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: PCNXVPDMMCSQPH-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 514.99, ALogP 5.14, HBA 5, HBD 1, PSA 69.53, QED 0.35
Compound (SMILES): CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O
InChIKey: NLZZGCLVJKTGEH-IQVWLFHZSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.42, ALogP -1.36, HBA 7, HBD 6, PSA 165.42, QED 0.25
Compound (SMILES): O=C1CCc2cc(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIKey: CCFCUIZGGIRPTG-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 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.55, ALogP 5, HBA 4, HBD 0, PSA 49.58, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4C#N)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: KVXFITQHDUAIJD-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 505.62, ALogP 4.99, HBA 6, HBD 0, PSA 73.87, QED 0.37
Compound (SMILES): Cc1c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)nn1C
InChIKey: YTIFSTOHDUXZPV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.25, ALogP 3.72, HBA 4, HBD 2, PSA 67.15, QED 0.8
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCn3c(C)nc4ccccc43)ccc21
InChIKey: DJECOCMVDHYABG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 1.8, HBA 6, HBD 2, PSA 101.78, QED 0.51
Compound (SMILES): Cn1cc(-c2csc(-c3cccnc3)c2)cn1
InChIKey: CHGHQCOYGZKSAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 241.32, ALogP 3.21, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1cn2cc(CNC(=O)N(C)C3CCN(C)CC3)nc2s1
InChIKey: DMWHDGSSTIHTIC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.45, ALogP 1.94, HBA 5, HBD 1, PSA 52.88, QED 0.94
Compound (SMILES): COc1ccccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: UZUVIXOJTRQEMM-UHFFFAOYSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.39, ALogP 1.88, HBA 6, HBD 0, PSA 74.3, QED 0.81
Compound (SMILES): Clc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1
InChIKey: BAOSXLNNTDGXRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.85, ALogP 3.63, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=c1[nH]c(NCCO)nc2ccc3[nH]ncc3c12
InChIKey: DONONTOQROPVOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP after 30 mins by scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.24, ALogP 0.2, HBA 5, HBD 4, PSA 106.69, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RCNOKJDVQNKIHJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.93, ALogP 3.11, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccn4)cn23)CCN1
InChIKey: HPQMVBXYKXFHGT-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 417.9, ALogP 3.65, HBA 5, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3c(F)cccc3F)cc2)cc1OC
InChIKey: MDYLOLPSQLFUCF-VAWYXSNFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.44, ALogP 4.9, HBA 5, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccn(COCc3ccccc3)c12
InChIKey: WTPLVPRRVXHPML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 651.79, ALogP 5.61, HBA 10, HBD 2, PSA 148.39, QED 0.19
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)nc(N)c2nc(CN4CCCC4=O)[nH]c23)c1
InChIKey: VQPCAOBWMBFDSL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.44, ALogP 3.79, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br
InChIKey: FBNBVIIMXLLIEO-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 415.68, ALogP 4.19, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.Cl
InChIKey: NGHAAKJLWCSDBM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 421.55, ALogP 3.94, HBA 5, HBD 4, PSA 113.83, QED 0.54
Compound (SMILES): CCCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: RUDSFNURZISDCP-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 = 900.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.43, ALogP 1.22, HBA 5, HBD 2, PSA 121.93, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-DTJMNSTISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIKey: DNKLFZQOGLHBPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.5, ALogP 3.6, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CNC3)c1
InChIKey: NLUNGLDSYCZLSZ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.41, ALogP 4.13, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCCCCCCCOCCOCCOCCOCCCOCCOC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIKey: KMMJDTYXNOAGLB-RWYGWLOXSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat 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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 937.03, ALogP 6.46, HBA 13, HBD 2, PSA 161.58, QED 0.07
Compound (SMILES): CCNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: JCPYDFOYATXTFR-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.39, ALogP 3.2, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CC1CCc2c(sc3nnn(CC(=O)Nc4cccc5ccccc45)c(=O)c23)C1
InChIKey: TWVSYTOGTDBXDI-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 76.88, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: QZUADMFOBRQYDP-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 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 315.35, ALogP 1.63, HBA 4, HBD 2, PSA 87.63, QED 0.84
Compound (SMILES): CCCc1cc2c(cc1/C=C1\NC(=O)NC1=O)OCO2
InChIKey: IXLLMRLQJAJETD-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 91570 nM (pChEMBL 4.039999961853027)
Descriptors: MW 274.28, ALogP 1.55, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2C[C@H]([C@@H]1OC(C)=O)[C@H]1C(=O)N(CCCCN3CCN(c4cccc5sccc45)CC3)C(=O)[C@@H]21
InChIKey: FKVUODCCSPECOT-OUMHMPNFSA-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 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 553.68, ALogP 2.92, HBA 9, HBD 0, PSA 96.46, QED 0.28
Compound (SMILES): O=C1CCc2cc(C(O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: HRYKMSOBBFZAAT-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.58, ALogP 4.89, HBA 5, HBD 1, PSA 69.81, QED 0.49
Compound (SMILES): Nc1cc(CO)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: QYBWOHMOJMFAMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.42, ALogP -0.32, HBA 10, HBD 2, PSA 122.75, QED 0.74
Compound (SMILES): O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: WVJJUAYTGXODMF-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 473.97, ALogP 3.68, HBA 7, HBD 0, PSA 79.52, QED 0.44
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccc(CN)cc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: DCKUHRALBRAHKD-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 547.7, ALogP 2.99, HBA 9, HBD 1, PSA 100.29, QED 0.38
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3F)cn2)c1
InChIKey: SSRPMNPULVBKPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 311.32, ALogP 3.03, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: IOWJSVZMMFDKHI-NLRVBDNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 2.74, HBA 6, HBD 2, PSA 108.1, QED 0.43
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21
InChIKey: VCMUADMLMLKFTG-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.42, ALogP 2.47, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCC2)c1
InChIKey: PFWRNMLAEJHPAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 299.35, ALogP 1.1, HBA 4, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1
InChIKey: ZGVUOTZKAXBMKP-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 = 416.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.34, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): OC(c1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)C1CCCN1
InChIKey: IEYYQDNXXXURNS-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 403.91, ALogP 5.11, HBA 4, HBD 2, PSA 49.56, QED 0.5
Compound (SMILES): O=S1(=O)C(F)CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: WSUPOQYBRDIAEB-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.41, ALogP 2.76, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CC(Cn1ncc2c(Nc3cccc(O)c3)nc(NCCO)nc21)c1ccccc1
InChIKey: AHATUIZODRKCIG-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.47, ALogP 3.48, HBA 8, HBD 4, PSA 108.12, QED 0.36
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(Cl)cc1
InChIKey: YCHBUVVJQCOLGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 317.6 nM (pChEMBL 6.5)
Descriptors: MW 356.84, ALogP 4.11, HBA 6, HBD 2, PSA 78.85, QED 0.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(=O)C3CCOC3)c(C3CC3)cc12
InChIKey: PICFFDQDIOBDMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.47, ALogP 3.52, HBA 5, HBD 2, PSA 93.46, QED 0.62
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3c(OCc4ccccc4)cc(OCOC)cc3o2)cc1
InChIKey: ZQRJALRDLVVDMI-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 = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.52, ALogP 5.81, HBA 6, HBD 0, PSA 67.13, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1
InChIKey: KGBAMSWVZCOZAM-YVAGMXFSSA-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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.74, ALogP 1.56, HBA 11, HBD 5, PSA 164.89, QED 0.21
Compound (SMILES): C#CCn1c(=O)n(Cc2cnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZTRGGZMUZCZXTL-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.54, ALogP 1.44, HBA 8, HBD 1, PSA 103.06, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccn2)c2ccccc12
InChIKey: UMXFZLMRUUBYBR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 358.38, ALogP 2.74, HBA 5, HBD 2, PSA 105.59, QED 0.73
Compound (SMILES): CN(C)c1nc(NC(=O)c2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(C(F)(F)F)cc1
InChIKey: KAUFQDLVWJHTBZ-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.51, ALogP 4.48, HBA 8, HBD 2, PSA 106.14, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3sc(-c4ccccc4)cn3n2)cc1
InChIKey: QZWBQEOVXIFHNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP-MgCl2 addition and measured after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 307.38, ALogP 4.13, HBA 5, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): O=c1cc(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[nH]c(=O)n1O
InChIKey: YPGYNOUVKUGZIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.31, ALogP 3.05, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): CC(c1ccccc1Cl)n1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: VSPJHNXAOMARQG-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 351.8, ALogP 3.39, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2Cc2cccc(Cl)c2)c(OCC2CC2)c1
InChIKey: FRGDERRCLFFNOX-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 501.95, ALogP 5.42, HBA 7, HBD 1, PSA 94.4, QED 0.3
Compound (SMILES): Cc1nnsc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: YAQFWXPTKPAQOO-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.5, ALogP 0.74, HBA 9, HBD 1, PSA 115.95, QED 0.65
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3)ccc12
InChIKey: XIQQPHOWVZOQQP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.58, ALogP 4.39, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): Cc1oc2ncnc(Nc3cccc(Cl)c3)c2c1C(=O)O
InChIKey: FEDXNZYLVHXHJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using biotin-labeled poly[Glu:Tyr] (4:1) as substrate after 30 mins by Kinase-Glo plus luminescence assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 303.71, ALogP 3.63, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): C[C@@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: PTCVBQDKOCSZKC-QGZVFWFLSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.34, ALogP 2.86, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: HKQYGGIGUCREKY-ASQIGDHWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 3767.15
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: IXXXMEHKVQSRGJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 655.71, ALogP 6.93, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): COC1CCCC(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1
InChIKey: XLYOTFRFKXTPLE-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 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 466.55, ALogP 3.65, HBA 5, HBD 1, PSA 71.77, QED 0.58
Compound (SMILES): O=C(O)CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: UJUXUYKMKVZWST-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 314.29, ALogP 3.23, HBA 5, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC
InChIKey: LDQYBMCLGIMJIB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from recombinant human adenosine receptor A2A expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1344.58
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Br)c(Cl)cc3O2)cc1
InChIKey: DHBJNPSFHBHUKE-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.73, ALogP 4.9, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): COc1cccc2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c12
InChIKey: FBFKJAVMNOHJDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.57, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): Oc1ccccc1-c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: RFECVZOFBKJNSB-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 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.37, ALogP 5.52, HBA 5, HBD 1, PSA 72.29, QED 0.46
Compound (SMILES): CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: KPGILPHVGWOKFS-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.65, ALogP 3.01, HBA 8, HBD 2, PSA 122.51, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)oc2c1cc(O)c1ccccc12
InChIKey: ZRPPBBLDNSMLAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.8, ALogP 5.79, HBA 4, HBD 1, PSA 59.67, QED 0.47
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2ccc(F)cc2c2c(F)cccc21
InChIKey: FVXUGRUWZZRPFX-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 = 7421 nM (pChEMBL 5.130000114440918)
Descriptors: MW 380.42, ALogP 2.47, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCCC4)cc3F)[se]2)c(F)c1
InChIKey: YSGUTDZYIQNBHG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 462.4
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2cnc3ccccc3n2)CC1
InChIKey: CBTMNZRGOSGJII-UHFFFAOYSA-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 398.44, ALogP 1.87, HBA 7, HBD 0, PSA 84.86, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCOCC2)cc1
InChIKey: DBYWOMHWFMFICL-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 438.36, ALogP 5.81, HBA 4, HBD 0, PSA 29.77, QED 0.4
Compound (SMILES): O=S(=O)(NCCCn1ccnc1)c1ccc(Cl)c2ccccc12
InChIKey: HSJDVFFMFHWCGG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in HEK293T cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 349.84, ALogP 3.06, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2nc(Nc3cc(C)[nH]n3)c3ccc(Cl)cc3n2)cc1
InChIKey: QGNHUACWVGGQBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.83, ALogP 4.3, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): CCN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIKey: UQMBSENCTSYVJL-UHFFFAOYSA-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 366.48, ALogP 2.3, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): CN([C@H](CO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RXZCQXWWTIQDFN-JOCHJYFZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 640.63, ALogP 5.34, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: DWNDYKSTTMJVFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 541.6, ALogP 6.43, HBA 5, HBD 1, PSA 92.55, QED 0.21
Compound (SMILES): CNC(=O)Cn1cc(-c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIKey: WWCBQZLFJZALLX-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 501.98, ALogP 4.78, HBA 8, HBD 2, PSA 110.76, QED 0.33
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIKey: HZPIGJFPWFUMPP-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 = 185.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 445.61, ALogP 4.31, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): COc1ccccc1-n1nc(C2CCOC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: XMKRVNRJAVNDMO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.92, ALogP 5.87, HBA 4, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): C(=C/c1ccc(OCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: BBQBTVXJWMOHMK-IRWWKPKRSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 583.78, ALogP 9.96, HBA 1, HBD 0, PSA 9.23, QED 0.06
Compound (SMILES): NCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: PHSHRFOMSHESBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine receptor A3 expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.54, ALogP 1.79, HBA 11, HBD 3, PSA 164.41, QED 0.23