lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nc(N)nc(N)n2)CC1
InChIKey: IBPKFKZAYBVENB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 372.48, ALogP 1.06, HBA 9, HBD 3, PSA 118.45, QED 0.58
Compound (SMILES): CC(=O)c1c[nH]c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1
InChIKey: JWCFTUVQGAKKDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.39, ALogP 0.94, HBA 4, HBD 3, PSA 122.12, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2csc3ccccc23)cc1
InChIKey: KAQRASNRSBSXMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.48, ALogP 2.88, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-YUTCNCBUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: SGVKMHGESLELKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 1.47, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CCC4(C3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: SOKYMLHPKZYWKI-KBPBESRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.44, ALogP 2.83, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: QBRQTJMZEYORSP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding affinity to DDR1 (unknown origin) assessed as dissociation constant by competition binding assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 632.74, ALogP 5.82, HBA 10, HBD 2, PSA 112, QED 0.19
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)cn1
InChIKey: FTBZYYASIWGXBA-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.44, ALogP 4.32, HBA 5, HBD 2, PSA 82.32, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(CO)CC5)n4c3)c3ccccc32)cc1
InChIKey: JUCVIQPUESHERW-IOWSJCHKSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of recombinant human full length His-tagged p38delta expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 648.81, ALogP 6.51, HBA 9, HBD 3, PSA 121.84, QED 0.18
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MCXCWEALGGVJMJ-ZBHTZQFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase in mouse INF-beta production incubated for 5 hrs by ELISA
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 692.54, ALogP 1.54, HBA 18, HBD 5, PSA 248.73, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: LXKSIEBMEPDEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.53, ALogP 1.84, HBA 9, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): CN(Cc1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1cc[nH]c1)c1ccc(C(=O)O)cc1
InChIKey: ZOLJOOYIWDJCHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of Alexa flour647-labeled MRL-871 from RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by TR-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.85, ALogP 6.34, HBA 4, HBD 2, PSA 82.36, QED 0.34
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)cc1OC
InChIKey: OSVORJSIGHIQJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.8, ALogP 3.65, HBA 8, HBD 0, PSA 88.09, QED 0.52
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc2ccccc2c1
InChIKey: RYEDVOSIHSQPHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.38, ALogP 4.7, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): NC(c1ccccc1)c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: JABFRGYJMKKWKF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Displacement of benzhydroxamic acid from native state MPO (unknown origin) by 1D NMR reporter assay
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.46, ALogP 3.48, HBA 4, HBD 3, PSA 79.6, QED 0.49
Compound (SMILES): Cl.NCC(=CF)C1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: AIDRTMBYXKHLKS-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.49, ALogP 6.02, HBA 7, HBD 3, PSA 98.41, QED 0.22
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: GMKDBZSWCAEANI-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak1/Jak3 in human PBMC assessed as inhibition of IL2-stimulated phosphorylation of STAT5
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.4, ALogP 3.16, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4cccc5ccccc45)CC3)nc12
InChIKey: YYOPOVUCRKBUKY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.6, ALogP 4.9, HBA 5, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: HUUCUGRZFSMNOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 421.55, ALogP 3.24, HBA 5, HBD 1, PSA 74.23, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)cc1
InChIKey: MPUAPPQVLLLHKH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CCc1cc2ncc(CN3CCn4c(cnc4C(=O)NC)C3)cc2[nH]c1=O
InChIKey: LCKFRXLDDGHRAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 366.43, ALogP 1.06, HBA 6, HBD 2, PSA 95.91, QED 0.72
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: KVHZYPAKMFWHKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.74, ALogP 5.61, HBA 7, HBD 1, PSA 104.26, QED 0.23
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2c[nH]cn2)cc1
InChIKey: HYZDNKBSAADONB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1011 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 4.31, HBA 6, HBD 2, PSA 93.64, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CMKWAAKJKOZNBH-YZXGFTLRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 3109.73
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1
InChIKey: DYKHACGUKFLZOC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 302.72, ALogP 2.94, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FWDJGOHQYSBTRO-GUOSAUPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.71, ALogP 2.02, HBA 6, HBD 6, PSA 162.65, QED 0.18
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2ccccc2)nc1
InChIKey: DTLAOALSJUULQM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.43, ALogP 2.9, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): CC1(NCC(=O)NCc2ccc(/C=C/C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: DADBALWTMMVAKC-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant his-tagged human HDAC2 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.51, ALogP 3.82, HBA 8, HBD 5, PSA 145.5, QED 0.15
Compound (SMILES): Cc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: BOTOTAFWXOQROJ-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.18
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(ccc(=O)n3CCN3CCCCC3)c2)cc1
InChIKey: KEFLKWVDEZWQCI-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 by FRET based membrane potential assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.46, ALogP 4.15, HBA 5, HBD 0, PSA 58.26, QED 0.67
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: WYUIJDCKOPRFJO-HXPMCKFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by manual patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.34, ALogP 3.18, HBA 6, HBD 1, PSA 73.38, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2cccc(c2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: UKQXFLRWJYDSTM-QVKFSNMJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1347.68
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC(F)(F)F)CCN31
InChIKey: LLWSSGBFYYSLTH-ZBFHGGJFSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes at 10 uM using amodiaquine as substrate preincubated for 10 mins followed by NADPH addition by LC/MS analysis
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 539.52, ALogP 6.02, HBA 6, HBD 1, PSA 53.52, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc([B-](F)(F)F)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[K+]
InChIKey: AKFCAUGATVEMIM-XFANABPOSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity assessed as reduction in choline release using 20:0 LPC as substrate measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 618.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: ACYMQSHNTGPRFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.73, ALogP 5.65, HBA 8, HBD 1, PSA 123.61, QED 0.12
Compound (SMILES): CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: VKTRKEAYXURHJJ-FHHPKGJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S triple mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 556.71, ALogP 4.06, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): Cl.Oc1cc(Cl)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: BWKIWBMSBZTJST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O
InChIKey: GIKVGXQUXGICDM-ICDZXHCJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 486.63, ALogP 4.38, HBA 6, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl
InChIKey: MVLANBGUENPEMS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha Thr412Asn mutant expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): NC1CCCCC1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using peptide substrate by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2)C1
InChIKey: CBCIEAZGJGQSMW-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.84, ALogP 3.85, HBA 6, HBD 0, PSA 72.64, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Cl)cnc21
InChIKey: QDLIHXNMTGWVGE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubated for 2 hrs by cell based NanoBRET target engagement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.78, ALogP 2.68, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C1CC1
InChIKey: YUSWHXYYRGYCHG-BBRMVZONSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 433.42, ALogP 2.21, HBA 7, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: IVUHUFVVODTZOQ-CRAIPNDOSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to human partial length TXK (L238 to W527 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.91, ALogP 3.12, HBA 6, HBD 3, PSA 98.83, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O
InChIKey: WXVUZQMQYSSKNB-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.15
Compound (SMILES): COc1cc(Nc2nc(CN)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: MUOWIESEBCJGBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.46, ALogP 3.85, HBA 7, HBD 3, PSA 107.31, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AGFIVFAHJARVCU-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3235.66
Compound (SMILES): CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UTSVDUQIDLMZLA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-fused/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC class 2a substrate measured after 30 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.95, ALogP 4.57, HBA 7, HBD 3, PSA 110.75, QED 0.21
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YHFOLWJGPOSZDG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4R (unknown origin) expressed in human HEK293T cells assessed as inhibition of dopamine-induced Gi protein activation pretreated for 10 mins followed by dopamine addition and measured after 2.5 mins by BRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccn2)CC1
InChIKey: XBLQWGDDRIRBTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at D4R (unknown origin) expressed in human HEK293T cells assessed as G0 protein activation measured after 2.5 mins by BRET assay
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 350.47, ALogP 2.57, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-CGQRBHBASA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of SSAO in HMEC cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: HEQOMIVWTXTFCQ-QSNYBYPBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 581.05, ALogP 2.3, HBA 11, HBD 5, PSA 154.65, QED 0.22
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: SULSIRXENHFWFG-BMEKPBSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 572.59, ALogP 4.05, HBA 8, HBD 3, PSA 135.08, QED 0.41
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: GYNFPVIKWHESNR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
InChIKey: ZHZFEBZMBHOQIK-WHFCDURNSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.4, ALogP -2.42, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Cc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ARJAJEUXWXSIOM-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.55, ALogP 4.24, HBA 6, HBD 1, PSA 89.93, QED 0.5
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: LMNKJAVCUDBBQL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.47, ALogP 1.85, HBA 8, HBD 2, PSA 127.15, QED 0.69
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C2CC2)n1
InChIKey: KYTNVRKIVDPRDJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.54, ALogP 6.01, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: UTQJRWNAFMCXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 544.72, ALogP 5.88, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cn2)c(=O)[nH]1
InChIKey: GTWNQGXKDRADED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 389.42, ALogP 2.85, HBA 8, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: CIQLUWGXRPQJFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 450.5, ALogP 3.44, HBA 8, HBD 2, PSA 120.26, QED 0.61
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCCC5)CC4)cc23)ccc1=O
InChIKey: GLYHKPNATCXTDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.61, ALogP 4.16, HBA 5, HBD 1, PSA 74.23, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: QUFCRYDWDBOHAG-WTRYCTIGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to NLuc-tagged human H4R expressed in HEK293T cell homogenates using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1259.3
Compound (SMILES): Clc1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VKOTYLIRWRFADJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 4398 nM (pChEMBL 5.360000133514404)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-FLQQXUEZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING (137 to 379 residues) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): Nc1nc(NCCOc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XEZKYOPQXMSHAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 4402 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.35, ALogP 4.39, HBA 7, HBD 4, PSA 113.77, QED 0.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: ZBODECNZYYNPIT-RBZQAINGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TXRYRWFBJHQBFA-WHRBDNGYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1cc2ccccc2o1)B(O)O
InChIKey: BXHOGNGAVFOEGS-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.16
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIKey: RKFOOQRRMNOARS-UMCMBGNQSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.45, ALogP 2.12, HBA 18, HBD 5, PSA 309.73, QED 0.09
Compound (SMILES): Cc1nc(NC(=O)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: HYTINAIANCXBTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHVSQMVJWYLHBP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 1.31, HBA 4, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccn2)nc2ccccc21
InChIKey: QRDWMCYHLUVDDX-MDZDMXLPSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 > 89450 nM (pChEMBL 4.047999858856201)
Descriptors: MW 263.3, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: LZBGRORDASXWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 556.76, ALogP 5.75, HBA 7, HBD 1, PSA 89.7, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nc(N)nc(N)n2)CC1
InChIKey: IBPKFKZAYBVENB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.48, ALogP 1.06, HBA 9, HBD 3, PSA 118.45, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2csc3ccccc23)cc1
InChIKey: KAQRASNRSBSXMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.48, ALogP 2.88, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-YUTCNCBUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated in presence NADPH by LC-MS/MS analysis
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: SGVKMHGESLELKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 1.47, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: QBRQTJMZEYORSP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: Binding affinity to EPHB6 (unknown origin) assessed as dissociation constant by competition binding assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 632.74, ALogP 5.82, HBA 10, HBD 2, PSA 112, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: LXKSIEBMEPDEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.53, ALogP 1.84, HBA 9, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: GMKDBZSWCAEANI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 409.4, ALogP 3.16, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4cccc5ccccc45)CC3)nc12
InChIKey: YYOPOVUCRKBUKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN2B NMDA receptor (unknown origin) expressed in dexamethasone-induced mouse L-M(TK-) cell after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.6, ALogP 4.9, HBA 5, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: HUUCUGRZFSMNOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.55, ALogP 3.24, HBA 5, HBD 1, PSA 74.23, QED 0.69
Compound (SMILES): CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: KVHZYPAKMFWHKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 551.74, ALogP 5.61, HBA 7, HBD 1, PSA 104.26, QED 0.23
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2c[nH]cn2)cc1
InChIKey: HYZDNKBSAADONB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 4.31, HBA 6, HBD 2, PSA 93.64, QED 0.33
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1
InChIKey: DYKHACGUKFLZOC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha Thr354Asn mutant expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.72, ALogP 2.94, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FWDJGOHQYSBTRO-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at FLAG-tagged mouse delta opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 583.71, ALogP 2.02, HBA 6, HBD 6, PSA 162.65, QED 0.18