lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: HKKGFCHIHPHJLM-OWZKRDHZSA-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 forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 453.54, ALogP 3.08, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccccc2)cc1
InChIKey: HZEFCPMPXSPQIF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCCC(=O)NO)nn4)cn1c23
InChIKey: GPJRXPAGXOISLS-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 584.65, ALogP 1.82, HBA 11, HBD 3, PSA 146.85, QED 0.17
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIKey: BKHIBYHLBQEIQK-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human T47D cells
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 503.58, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): CS/C(=N/CC[N+]1(C)CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2.[I-]
InChIKey: GSDLTHVBTICDMG-BBCFSJFZSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.64, ALogP 3.72, HBA 5, HBD 0, PSA 41.38, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)nn1
InChIKey: MNDUVRUPJAVINM-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.35, ALogP 4.05, HBA 10, HBD 1, PSA 116.94, QED 0.34
Compound (SMILES): C#Cc1cccc(NCC(O)c2cccc(OC(=O)N(C)C)c2)c1.Cl
InChIKey: FYFTWWWMIYITQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 324.38, ALogP 2.87, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC
InChIKey: AQLVPZIASAVNOI-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 452.56, ALogP 3.32, HBA 7, HBD 2, PSA 93.02, QED 0.6
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1nc(C(F)(F)F)co1
InChIKey: FAYKWAQYWCIDKM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of C-terminal Hexahistidine-tagged recombinant human LTAH4 expressed in Escherichia coli BL21 (DE3) using L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.36, ALogP 4.84, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JMHICGAEAVPXNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.39, ALogP 1.57, HBA 5, HBD 2, PSA 115.33, QED 0.45
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: RFTPQFLCCGXKCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 854.96, ALogP 7.06, HBA 10, HBD 2, PSA 148.24, QED 0.06
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: XHGXIKSQWVXDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.97, ALogP 3.67, HBA 8, HBD 2, PSA 118.12, QED 0.29
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)OCC1CCNCC1
InChIKey: QCYOIEZHUQHFEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 397.28, ALogP 5.35, HBA 3, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: XOIHZLRGDVDAIX-PXJZQJOASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 571.77, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cc(CC(C)(C)C(=O)O)ncn3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: MNUCRODXGZMPCU-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 651.56, ALogP 6.8, HBA 7, HBD 2, PSA 122.14, QED 0.25
Compound (SMILES): CC(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C(C)C)CC3)c1
InChIKey: RFMIGYHSIIZSAB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 539.68, ALogP 5.19, HBA 7, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)CCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: ZOMYHORNQJUIAU-KTKRTIGZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 763.1, ALogP 8.59, HBA 6, HBD 2, PSA 125.95, QED 0.05
Compound (SMILES): NCCCCn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1
InChIKey: GULJJWADLHGCCM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human plasma myeloperoxidase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.33, ALogP 3.79, HBA 3, HBD 2, PSA 59.63, QED 0.7
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)c2nc3ccccc3s2)cc(OC)c1OC
InChIKey: QLWKVOWKYWURTF-LDLYASANSA-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 forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.63, ALogP 4.32, HBA 8, HBD 1, PSA 89.99, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCOCC2)cc1)c1ccccc1
InChIKey: WWQLGPMYEWKUPS-KTMFPKCZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 548.64, ALogP 5.34, HBA 7, HBD 2, PSA 84.83, QED 0.24
Compound (SMILES): COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIKey: NXVBLFLXCQUOFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.61, ALogP 4.23, HBA 8, HBD 2, PSA 78.68, QED 0.34
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4cc(=O)oc5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ACDPJDISLTXCFN-VLCRHTCISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1CC(C)C
InChIKey: CGMHWFIVPCMBJJ-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 542.68, ALogP 4.27, HBA 7, HBD 3, PSA 131.78, QED 0.32
Compound (SMILES): C#CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: AZJIUEUTLZHHFL-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 324.38, ALogP 1.53, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2
InChIKey: YKFYXPVYBZXGSY-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cccs2)C1
InChIKey: ZXVKQUORIGSESV-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 257.4, ALogP 3.83, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HLHFFFSVWKXFHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.26, ALogP 4.15, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(N)=O)nn1CC(C)C
InChIKey: ROSMDMUFUFITFB-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.64, ALogP 4.56, HBA 6, HBD 2, PSA 108.47, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1cn(CCCO)cc1C(=O)O
InChIKey: CDGJWLTZWDWALB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.38, ALogP 1.29, HBA 9, HBD 4, PSA 163.6, QED 0.41
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2ccc(F)cc2)C1
InChIKey: NBVTYKLUVPELAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
InChIKey: UUQDSBNKBWJJPD-PFNDQIBQSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of Beta1 subunit in human 20S proteasome using Ac-nLPnLD-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 589.9 nM (pChEMBL 6.230000019073486)
Descriptors: MW 578.67, ALogP 0.81, HBA 8, HBD 3, PSA 162.99, QED 0.29
Compound (SMILES): CC(CF)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: SMCZNBOAFMMRKB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 557.67, ALogP 5.29, HBA 7, HBD 3, PSA 108.06, QED 0.26
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(O)cc(O)cc32)cc1OC
InChIKey: WZZVRZDNNLLXFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 26573 nM (pChEMBL 4.579999923706055)
Descriptors: MW 316.31, ALogP 2.56, HBA 6, HBD 2, PSA 85.22, QED 0.67
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIKey: CYUJWTUNNJDJKV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1
InChIKey: IJJYTQJZMDYJIJ-YQSRCUQFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.46, ALogP 3.52, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: RLXZAYUUXHINJQ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.47, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCC[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: AXTQRXSBXKNMON-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.62, ALogP 3.52, HBA 5, HBD 3, PSA 100.35, QED 0.57
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C(OC)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: OFRKRMVZFULWLO-QKSLJXTKSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1088.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C(=O)c4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: SQLOTYNZUHXWAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.62, ALogP 4.6, HBA 7, HBD 1, PSA 94.26, QED 0.38
Compound (SMILES): CC1(C)O[C@H]2[C@H](O)[C@H]([C@H]3[C@H](O)[C@H]4OC[C@@H](O4)[C@H]3O)N(CCCCCCn3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)C[C@H]2O1
InChIKey: MWZLBQWPJOSIAH-DLJZWJNGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 800.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 652.77, ALogP -0.24, HBA 14, HBD 5, PSA 203.75, QED 0.19
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: HQJUGAHNRIFCKB-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.92, ALogP 5.06, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIKey: RLGNPLGINDBIHW-LDLYASANSA-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 forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): C#CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: KOPOYDUMMWHQPD-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.41, ALogP 1.6, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCOCC1
InChIKey: GEVJRXNFGGRWLI-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 1.7, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cnc(C)[nH]5)CC4)cc3c2C)cc1OC
InChIKey: XTPBWHISLHDICT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.58, ALogP 5.57, HBA 4, HBD 2, PSA 66.17, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: KTZNTLONNUBFSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 19420 nM (pChEMBL 4.710000038146973)
Descriptors: MW 266.3, ALogP 2.33, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CN(c1ccnc(Nc2ccc(CO)cc2)n1)C1CCCCC1
InChIKey: CGXZWNGOQPQHEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 312.42, ALogP 3.48, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): CCC(O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: MTSYGUSBUAVRHC-WCSIJFPASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.67, ALogP 3.84, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCN4CCCCC4)cc3)s2)cc1OC
InChIKey: VWSMHHCUJDXWLS-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 = 49210 nM (pChEMBL 4.309999942779541)
Descriptors: MW 509.67, ALogP 5.65, HBA 7, HBD 1, PSA 72.92, QED 0.32
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1
InChIKey: ZARGVRTWVPFMFS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.38, ALogP 4.45, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)[nH]2)CC1
InChIKey: NBHIUHBQRKSJFW-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.62, ALogP 4.8, HBA 5, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1
InChIKey: SGSFONPFVRRJLS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 461.54, ALogP 4.53, HBA 4, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): CC(C)CNc1ncnn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: XDXXUGOLEDATRK-UHFFFAOYSA-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 350.43, ALogP 2.75, HBA 6, HBD 2, PSA 84.21, QED 0.71
Compound (SMILES): CC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: VZXQMIXSIUUSDE-STQMWFEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)COB4O)ncc2OC)c1
InChIKey: JKLAXQVAOGBHNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.22
Compound (SMILES): Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)c1
InChIKey: FHHOTRFQSOFYNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 442.53, ALogP 2.64, HBA 9, HBD 2, PSA 96.84, QED 0.49
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)c1
InChIKey: PBRPSSPCDCQDDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.43, ALogP 3.16, HBA 7, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#N)cn23)ccc1C(=O)NC1CC1
InChIKey: UZESTMZBQKFZKK-UHFFFAOYSA-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.42, ALogP 3.83, HBA 6, HBD 2, PSA 95.11, QED 0.62
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4c5c(sc4c3=O)CCCC5)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: UMTUMIVHMIKPOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.58, ALogP 2.93, HBA 9, HBD 2, PSA 119.11, QED 0.43
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2ccc(C(F)(F)F)cn2)C1
InChIKey: DZBSFNXLTOIXLY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 529.59, ALogP 1.9, HBA 5, HBD 2, PSA 125.7, QED 0.6
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: QTEXQBVCLNXOOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.65, ALogP 5.77, HBA 4, HBD 2, PSA 67.79, QED 0.29
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MHTWPMURDJJCHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 984.37, ALogP 10.59, HBA 7, HBD 2, PSA 94.48, QED 0.05
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21
InChIKey: DFQAJLQXPSPNJE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.51, ALogP 3.54, HBA 7, HBD 2, PSA 84.83, QED 0.66
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DPLDVWYMOZMXLB-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 678.49, ALogP 5.49, HBA 9, HBD 2, PSA 138.52, QED 0.31
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3O
InChIKey: QAHZAHIPKNLGAS-UVLSQEMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 1.2, HBA 6, HBD 1, PSA 60.39, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-ANULTFPQSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)c1)NO
InChIKey: XPUSBGZOLPMYLO-NTEUORMPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 512.03, ALogP 4.46, HBA 5, HBD 3, PSA 98.74, QED 0.18
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc4c(N)n[nH]c4c3)cnc12
InChIKey: BPNDSYLVPOJLDG-UHFFFAOYSA-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.39, ALogP 2.92, HBA 6, HBD 3, PSA 96.92, QED 0.54
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: HJIXYZVIVFPEPX-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 310.27, ALogP 2.77, HBA 6, HBD 2, PSA 124.46, QED 0.29
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: QCMHGCDOZLWPOT-FMNCTDSISA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.54, ALogP 4.39, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): Cc1nc2cnc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C
InChIKey: CKORZEDWJBEKIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 391.26, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
InChIKey: HVGAFMZYKBKANC-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of slow inactivation at 10 Hz frequency at -120 mV holding potential by single pulse protocol based manual patch clamp assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.54, ALogP 5.58, HBA 6, HBD 1, PSA 94.07, QED 0.36
Compound (SMILES): CC1(C)CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C1
InChIKey: WAUJBHZGGVGMME-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.5, ALogP 4.32, HBA 5, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): O=C(Nc1ncns1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: VYGSQXYTLDDDEK-RCCKNPSSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 405.51, ALogP 1.91, HBA 8, HBD 1, PSA 104.62, QED 0.74
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CC(Cc5ccccc5)C4)CC3)c12
InChIKey: SXEUSRBRPAJJFS-KESTWPANSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.54, ALogP 3.92, HBA 3, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): CN(C)c1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: ZSEGEZNFBCYZHP-BPSUTHQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCC(=O)NO)nn2)cc1
InChIKey: QCVCOCOMJLADHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.48, ALogP 2.19, HBA 9, HBD 4, PSA 157.86, QED 0.24
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: JUSCJHXHOLINBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 597.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.65, ALogP 4.79, HBA 5, HBD 3, PSA 88.02, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2)nn1
InChIKey: XFLHOVXOVHFHQD-CSKARUKUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.36, ALogP 2.95, HBA 6, HBD 1, PSA 86.47, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: MALBQEMKPLLDHN-QGZVFWFLSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (146 to 506 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.97, ALogP 5.58, HBA 6, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1)c1onc2c1CCCC2
InChIKey: OBJBHYSTPOEYTF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 362.43, ALogP 3.55, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)c(C#N)c4)nc3)cc1)CC2
InChIKey: YXRXEFGONUMTKW-RIYZIHGNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as concentration required to show half of DOX IC50 incubated for 48 hrs by SRB assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 637.74, ALogP 7.08, HBA 8, HBD 1, PSA 109.6, QED 0.15
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-GZJXKWBNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 525.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(N)=O)[C@@H](c2ccccc2)C1
InChIKey: BMSQWEZBWQWFAU-ZWKOTPCHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 283.42, ALogP 4.34, HBA 1, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): O=C(CCCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO.O=C(O)C(F)(F)F
InChIKey: RXGZVKUYAJCHEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.45, ALogP 3.74, HBA 6, HBD 4, PSA 124.44, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(CCO)CC2)c1
InChIKey: HUVTWNBICYMJQQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at His6-tagged-human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli BL21-CodonPlus-RIPL cells assessed as increase in SOS1-mediated GDP/GTP nucleotide exchange upon K-Ras G12D mutant (1 to 169 residues) by BODIPY-GDP assay
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 443.93, ALogP 2.03, HBA 6, HBD 2, PSA 96.1, QED 0.68
Compound (SMILES): CCN(C(=O)c1cccc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: BQHABQWCVPOXCG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.77, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)C(N)=O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: SLLVMGHYDGBTCB-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 690.57, ALogP 4.55, HBA 7, HBD 3, PSA 151.56, QED 0.31
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(NS(C)(=O)=O)c1
InChIKey: QQYGMNMVHQBKLR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 33173 nM (pChEMBL 4.480000019073486)
Descriptors: MW 474.54, ALogP 3.08, HBA 9, HBD 3, PSA 143.64, QED 0.42