lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C1CCC1
InChIKey: GQVQGLYCTUATAE-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: TWEJLBFVFJIALJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 135.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 688.78, ALogP 5.88, HBA 7, HBD 2, PSA 145.16, QED 0.16
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: WYRRSMDDEYVOMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.5, ALogP 2.36, HBA 8, HBD 2, PSA 103.48, QED 0.63
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: HAOXGZIOJIHAMB-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.38, ALogP 2.94, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CN(C)Cc1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c3c(Cl)ccnc32)cc1
InChIKey: MEHXWAPPUMNIFQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.91, ALogP 5.89, HBA 3, HBD 1, PSA 36.85, QED 0.41
Compound (SMILES): c1cn2cc(-c3ccc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: JMUYSSBOQHMVKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 483.58, ALogP 3.47, HBA 9, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): CCCCC(=O)O[C@@H]1C[N@@]2Cc3c(cc4c(c3OC)OCO4)[C@@]13C=C[C@H](OC)C[C@H]23
InChIKey: OQSJBILTOFUHPZ-GFBHRSBTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 2.94, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): Cc1cc(-c2cnc3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nn23)ccc1C(=O)NC1CC1
InChIKey: AXVZWOFOVVORCS-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(CC)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: XKALMBFQOFZRTF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 304.19 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.5, ALogP 2.55, HBA 9, HBD 2, PSA 131.61, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: VTYNUBANRRRHBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 45.66 nM (pChEMBL 7.340000152587891)
Descriptors: MW 344.4, ALogP 2.12, HBA 6, HBD 1, PSA 102.32, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DNSSISOAGFXBRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.48, ALogP 6.19, HBA 5, HBD 2, PSA 89.01, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
InChIKey: QJSCNMWFXDMWEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.58, ALogP 3.17, HBA 8, HBD 3, PSA 93.2, QED 0.4
Compound (SMILES): CC(C)=CCc1c(C)c(C=O)c(O)c(CC=C(C)C)c1O
InChIKey: HXWVFCIQXZJUJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 288.39, ALogP 4.24, HBA 3, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): CCN(c1cc(/C=C/c2cccc(CN(C)C)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: XARNHVZJVUZYMH-CCEZHUSRSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) in presence of 1 uM SAM by AlphaLISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.82, ALogP 6.04, HBA 5, HBD 2, PSA 77.67, QED 0.28
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: JFBAIKDPLVOGNT-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 539.63, ALogP 3.64, HBA 8, HBD 2, PSA 115.43, QED 0.44
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F
InChIKey: NYLZWQVRLPAJQO-SRKDIHCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 531.64, ALogP 6.59, HBA 3, HBD 1, PSA 31.5, QED 0.33
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-QVUDESDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC(C)(O)[C@@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: SHENXRCDBJGWNU-SFHVURJKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.52, ALogP 3.85, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): CCn1oc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: IMNXEHRVZLTILV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.54, ALogP 6.62, HBA 6, HBD 0, PSA 61.67, QED 0.26
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: YJYAHERVFDEQKG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 378.47, ALogP 3.97, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COC/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: MVFNWTXBVIDVFN-VHNSWPBLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 630.19, ALogP 4.45, HBA 9, HBD 0, PSA 98.06, QED 0.32
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: CIRDBZALQMVJBN-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.49, ALogP 2.09, HBA 5, HBD 3, PSA 127.32, QED 0.58
Compound (SMILES): O=C(CCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: HWOAGENVKSEMQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.89, ALogP 3.37, HBA 4, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): O=C1C2CC3CC1CC(N1C(=O)C(=O)N(C45CC6CC(C4)C(=O)C(C6)C5)C1=O)(C3)C2
InChIKey: XAXABHRQGYKBBO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 8417 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.47, ALogP 2.07, HBA 5, HBD 0, PSA 91.83, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(S(C)(=O)=O)cc3)cs2)CC1
InChIKey: SJRLSCVGQJILGQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.58, ALogP 4.15, HBA 7, HBD 0, PSA 85.8, QED 0.68
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIKey: AIVGFFIRFPOCGI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.46, ALogP 4.26, HBA 7, HBD 1, PSA 77.75, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2cccc(F)c2)c(F)c1
InChIKey: QXMKGYDNKYUBEN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 405.33, ALogP 4.13, HBA 5, HBD 0, PSA 64.85, QED 0.44
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIKey: LSTVFBPDBBAOEC-BQYQJAHWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.39, ALogP 5.52, HBA 3, HBD 2, PSA 78.61, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIKey: ILPYPTHFIIJEPA-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.59, ALogP 1.76, HBA 7, HBD 2, PSA 142.32, QED 0.36
Compound (SMILES): CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1
InChIKey: SBASSQZHYOTWFU-RXPDHRDVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 645.12, ALogP 5.34, HBA 11, HBD 3, PSA 162.25, QED 0.18
Compound (SMILES): Cc1c(NCc2ccccc2N2CCOCC2)cnn(C)c1=O
InChIKey: KFEAOMPTXSUXPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 1.54, HBA 6, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN)CC1
InChIKey: NBMVLIXNQOYMFB-CTYIDZIISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.4, ALogP 5.42, HBA 7, HBD 3, PSA 110.36, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)c1nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c1C2=O
InChIKey: MWOSZXMBJJTKJN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.36, ALogP 4.14, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): CN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIKey: BBLBXFIBZWEJOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) in HEK293 cells cotransfected with eGFP by flow cytometry based mCherry reporter gene analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 499.53, ALogP 2.06, HBA 8, HBD 3, PSA 136.63, QED 0.42
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: NZVRNIFANGYCTN-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 432.53, ALogP 3.49, HBA 8, HBD 4, PSA 112.06, QED 0.43
Compound (SMILES): CC(=O)NC1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: OIZGSVFYNBZVIK-HVAZQVTGSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/1934(H1N1)) Hemagglutinin at 1.5625 to 50 uM by SPR assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 633.55, ALogP -8.38, HBA 18, HBD 13, PSA 342.92, QED 0.07
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H](F)C[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: OQJYHUBBRXPATG-FKPYENBGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 683.81, ALogP 1.96, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): C/C=C/Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: SDZLXWXQFRHLMT-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: FMECOZQKIKZEPQ-ZCUPJGDISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 2.65, HBA 8, HBD 2, PSA 122.63, QED 0.57
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: WBQDAYWQELBEPU-FKKRYKJISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.48, ALogP 2.34, HBA 11, HBD 2, PSA 166.64, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: QVDHBDSWLBMPJT-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 441.96, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: SXVGNOYEGBDGDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 = 282.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.5, ALogP 4.5, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: VISLYZSBRPEGRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 135.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 480.9, ALogP 3.63, HBA 7, HBD 2, PSA 110.77, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(O)cc(C)cc2O1
InChIKey: WQOSNKWCIQZRGH-LICLKQGHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 326.48, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: MEYIRRSECSRYCF-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): C=CS(=O)(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using fluoresceinated peptide as substrate after 60 mins fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74
Compound (SMILES): CCC(C)(C)NCC(O)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIKey: PGVSZUOHULXSFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 2.56, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCOCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)(C)O
InChIKey: ZGJAPHADBJAWID-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 339.4, ALogP 2.35, HBA 7, HBD 2, PSA 109.98, QED 0.74
Compound (SMILES): N#CCC(=O)N1CC2CCN(c3ncnc4[nH]ccc34)C2C1
InChIKey: QKBUUIZHAOXKQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.33, ALogP 0.91, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2nc1OC
InChIKey: ADNQMEYNBNAVTE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of full length human STNG R71H/G230A/R293Q mutant expressed in Trichoplusia ni cell membrane incubated for 60 mins followed by addition of [3H]cGAMP by competitive binding assay
Measurement: EC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.72, QED 0.82
Compound (SMILES): COc1ccc(Nc2ccccc2C(=O)N2CCC(N(C)C(=O)c3ccc(F)cc3C(F)(F)F)CC2)cc1
InChIKey: KEGXJTSISFZBCK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 754.05 nM (pChEMBL 6.119999885559082)
Descriptors: MW 529.53, ALogP 5.97, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@H](NC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: FLIMRTXUPYBMEM-KRWDZBQOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.49, ALogP 2.75, HBA 7, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CNCc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN3C(=O)C[C@@H](Cc4ccccc4)C(=O)N4CCC[C@@](Cc5ccc(Cl)cc5)(C4)NC(=O)[C@H](CO)NC(=O)[C@@H]3C)cc2)n1C
InChIKey: SHRDFKRZLQQOII-ULMJRUQSSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 by Alexa Fluor 647 staining based TR-FRET assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 894.9, ALogP 6.08, HBA 9, HBD 4, PSA 158.13, QED 0.12
Compound (SMILES): CCN(CC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: VYOWSELQIJBDCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 786.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.55, ALogP 2.25, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCN4CCCC4)cc3)s2)cc1OC
InChIKey: AAENXCGAVYXZIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.59, ALogP 4.48, HBA 7, HBD 1, PSA 72.92, QED 0.47
Compound (SMILES): CCN1CCC(C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)CC1
InChIKey: WVFCNQHQTMWMST-MRXNPFEDSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.45, ALogP 5.22, HBA 6, HBD 0, PSA 50.08, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: MFTRNYPINLZRSO-OYTRKBTESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1059.23
Compound (SMILES): CCOC(=O)c1cc(-c2cn(C)cc2-c2ccccc2)n[nH]1
InChIKey: GWODKTPNISOVKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 59.91, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RHDNRNGJWSBVDU-XLIKFSOKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 861.02, ALogP -4.18, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: CABAUUISBFFFJR-WJQRCLFPSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 33.55 nM (pChEMBL 7.46999979019165)
Descriptors: MW 564.68, ALogP 1.88, HBA 6, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-VQGKEWTASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)NC1CC1
InChIKey: LGUYVFVZZRHOGY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: AGKJAQISDQDLQO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.3, ALogP 4.11, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(O)CNC2CCCCC2)cc1.Cl
InChIKey: WOLBEDFXKGMGDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 306.41, ALogP 2.7, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): Nc1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: FXTOEQIVQPUGBK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.28, ALogP 1.62, HBA 6, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): N#CN1CC[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: KIUBKYHEXRZYKC-GOSISDBHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 278.36, ALogP 3.43, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)[C@@H](OC)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: HKJCAIVGNXQKDP-AMGIVPHBSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.61, ALogP 4.11, HBA 8, HBD 1, PSA 90.22, QED 0.38
Compound (SMILES): Cc1csc(Nc2ncc(Br)cc2Oc2ccccc2)n1
InChIKey: XRFBFVJFPOWVBV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.25, ALogP 5.14, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn(C)c2=O)cccc1-c1ccccc1
InChIKey: DNPQQJGPLXEEDA-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.55, ALogP 4.05, HBA 5, HBD 2, PSA 91.64, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1COC(=O)N1c1cccs1
InChIKey: RBNVMCXNIATHHF-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 3168 nM (pChEMBL 5.5)
Descriptors: MW 371.25, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(-c2cncn2C2CCCCC2)cc1
InChIKey: GCYMXWCJWOIGLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of interaction of HIV-1 IN with LEDGF/p75 (unknown origin) preincubated with enzyme for 30 mins followed by further incubation with LEDGF/p75 for 1 hr by Alphascreen assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 282.43, ALogP 5.35, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5nccn5C)CC4)cc3c2C)cc1OC
InChIKey: MBISYNWCQKRMSQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 1, PSA 55.31, QED 0.44
Compound (SMILES): CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccc(C(C)(C)C)cc2)nn1
InChIKey: WIWKBOLOEBNSHS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 433.58, ALogP 4.76, HBA 6, HBD 0, PSA 63.38, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIKey: WFTVLZCKGHZMLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 150 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.62, ALogP 5.45, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): N#Cc1cccc(N2CCC(C(=O)O)C2)c1
InChIKey: YFIYZRKRUJAHLY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 216.24, ALogP 1.47, HBA 3, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): COc1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1
InChIKey: GRSFOCZBURPNMY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 46940 nM (pChEMBL 4.329999923706055)
Descriptors: MW 440.55, ALogP 4.48, HBA 6, HBD 3, PSA 96.11, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(SCc4ncc(C(C)(C)C)o4)n3)C2)cc1
InChIKey: PUZGAVMGSWIMSU-LJQANCHMSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.1, ALogP 5.55, HBA 8, HBD 2, PSA 113.25, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCCCCCCN2CCCCCC2)c1
InChIKey: WFCIRWCKAHMBBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes by Microbeta scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.54, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): Cc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: SBZGNNKDUISSGT-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 585.75, ALogP 6.51, HBA 6, HBD 1, PSA 67.71, QED 0.24
Compound (SMILES): CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)C(C)(C)C(=O)O)ccc21
InChIKey: JQJLHNHRBMMGDP-PMERELPUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 1, PSA 88.32, QED 0.3
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3ccc(OC)cc3F)ncc(-c3ccccc3)c12
InChIKey: RZZCJNCZPAHLIT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.44, ALogP 4.33, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: AVDISFSUYNZJDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.65, ALogP 2.8, HBA 8, HBD 1, PSA 96.77, QED 0.41
Compound (SMILES): O=C(O)C1CCN(c2c(Cl)cccc2Cl)C1
InChIKey: AOXHVTUDEUTZHY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 260.12, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: VYYWFDFUTHBYHU-STQMWFEESA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.46, ALogP -1.25, HBA 5, HBD 5, PSA 156.41, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccc(C#N)cc1
InChIKey: WVDFFGFIBOVSNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.33, ALogP 2.58, HBA 7, HBD 2, PSA 140.06, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: URZRGOOTISGVOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cn(C(C2CC2)C2CC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: KMTMRKUFHUQWTN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.75, ALogP 4.17, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): O=S(=O)(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO
InChIKey: BPMSAXSBKGMPGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.22, ALogP 0.94, HBA 9, HBD 5, PSA 161.97, QED 0.18
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1
InChIKey: SNPBYQCWMKALIT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCC5CCOCC5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AKBWDAMXOOTWOQ-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 5.99 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.75, ALogP 6.38, HBA 6, HBD 1, PSA 64.05, QED 0.31
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccccc4)c3)c2)CC1
InChIKey: NNRNCGJVHUPUDW-ZRDIBKRKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.54, ALogP 4.62, HBA 4, HBD 1, PSA 60.85, QED 0.45
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](N)C4)cc(C)nn23)cc1OC.Cl
InChIKey: LCNNGNDZRGRJHU-XFULWGLBSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.45, ALogP 2.57, HBA 7, HBD 1, PSA 77.91, QED 0.76
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(COc2ccc(CC(=O)O)cc2)cc1
InChIKey: MOAPVEAEHYWVMI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.97, ALogP 6.9, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: WENVZQWSDCKTAH-JKFUCYDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 569.66, ALogP 2.31, HBA 8, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: LATYFBCANWEEBS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 340.4, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
InChIKey: NPHATSYXRPRCGF-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.17, ALogP 5.37, HBA 4, HBD 0, PSA 52.33, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: GHKDGUXYSMSOAZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 371.42, ALogP 2.8, HBA 6, HBD 2, PSA 111.38, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: UVEYOYIHFQLUKK-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.78, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(CCc3ccccc3)o2)cc1
InChIKey: DTPINYMQBVVTHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 22.85 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.38, ALogP 2.17, HBA 5, HBD 1, PSA 99.08, QED 0.77
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C(C)C)cc4)nc3c2)cc1
InChIKey: QLACIXFUJDISAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.55, ALogP 6.29, HBA 4, HBD 1, PSA 63.83, QED 0.32