lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCNC(C)=O)c1cc(C)nn2c(-c3ccc(OC)c(OC)c3)c(C)nc12
InChIKey: YHQPNZULHYKCRK-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.51, ALogP 2.99, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1
InChIKey: WITGITFYEMHCEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) in presence of 4% human serum albumin
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 519.66, ALogP 5.44, HBA 10, HBD 1, PSA 106.02, QED 0.34
Compound (SMILES): C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F
InChIKey: MKIWATPNTUGKEL-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 479.82, ALogP 4.42, HBA 6, HBD 0, PSA 84.04, QED 0.52
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)cc1
InChIKey: SPSBHWFPYKOIAX-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.43, ALogP 3.16, HBA 7, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): CC(C)(CCc1ccc(O)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QIGFOCWFSISOEJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC[C@@H]2C)cc1
InChIKey: FPBKUBUKBWJEMH-FXAWDEMLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 539.73, ALogP 5.95, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): CCN(CCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: SEAFGKDECAPHQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 299.48, ALogP 4.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: ITCOJMPKEZPNDL-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 420.31, ALogP 4.4, HBA 3, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)o1
InChIKey: HRXLSMMDRVPISZ-NOZRDPDXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.67, ALogP 5.11, HBA 8, HBD 1, PSA 110.45, QED 0.32
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCC(=O)OCC)c2)n1
InChIKey: DLTQNAKLSFKRIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 570.68, ALogP 2.35, HBA 12, HBD 3, PSA 150.91, QED 0.27
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HHWXKVDESUCOTK-QXAKKESOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): C=C(C#N)C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PVDVXVZXCRACGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 359.39, ALogP 2.86, HBA 6, HBD 2, PSA 103.31, QED 0.68
Compound (SMILES): CCNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OPLHEFUSERQLPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.28, ALogP 1.57, HBA 8, HBD 4, PSA 141.74, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: UVVAXSWZJPKXLR-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 322.41, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCN(C)CC3)cc2)ncc1Cl
InChIKey: DDXMAMOZRKENDB-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.96, ALogP 5.07, HBA 6, HBD 2, PSA 56.32, QED 0.6
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: OQMCDVVXJJYRAT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.5, ALogP 3.47, HBA 5, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): CN(C)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: YDPSXPARSSHBDA-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 239.7, ALogP 1.93, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: BESXJJIHQREVRG-QJMCPCMJSA-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 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: VQFBHAKCFSCIKO-ZJMAKVHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 633.71, ALogP 0.41, HBA 8, HBD 8, PSA 244.9, QED 0.08
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCOC)c2)n1
InChIKey: HSMFQFWDPWYXBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 542.67, ALogP 2.43, HBA 11, HBD 3, PSA 133.84, QED 0.29
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)OCO2
InChIKey: IJILPZQERXGIFK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.79, ALogP 5.18, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CCOCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)C
InChIKey: LKNBQOCVPQITMN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.4, ALogP 3.23, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: DZHVRSUZJWSLFJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H1819 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.46, ALogP 4.57, HBA 6, HBD 1, PSA 85.36, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: CSYIEHANDAOGMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 509.67, ALogP 5.65, HBA 7, HBD 1, PSA 72.92, QED 0.3
Compound (SMILES): COCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: LRDNILHXWHZULD-QFIPXVFZSA-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 522.65, ALogP 3.72, HBA 7, HBD 2, PSA 103.71, QED 0.31
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: WMJABWDIOMOTQD-MVJHLKBCSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 561.69, ALogP 5.25, HBA 7, HBD 2, PSA 78.84, QED 0.24
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)n1
InChIKey: IOAQGGPWYTVPJM-HNNXBMFYSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.39, ALogP 3.23, HBA 7, HBD 1, PSA 99.83, QED 0.47
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cccc(C(F)(F)F)c2)C1
InChIKey: WIVVPFJPUGMXGZ-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 319.37, ALogP 4.79, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: BOOYHBPHFVNWNH-OAHLLOKOSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.95, ALogP 5.36, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cn1
InChIKey: QPPOEUPTBLXXKK-LMUOQGPPSA-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 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.73, ALogP 5.54, HBA 7, HBD 1, PSA 72.64, QED 0.28
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIKey: YBIJNZHHAMTRHM-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 522.65, ALogP 3.5, HBA 5, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: HWEPGAHHAQYJAV-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.45, ALogP 2.47, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): N#Cc1cccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n12
InChIKey: OXZDZQHGQWZSTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc(F)c(F)c3)(C1)C2
InChIKey: QXQPETGZKGQABI-BQXHSLBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 388.39, ALogP 4.03, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)C(F)(F)C(=O)NCc1ccccc1
InChIKey: CUTULVRVZWSIDY-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 317.33, ALogP 3.14, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1ccccc1-n1ncc2c1CCCC2NC(=O)c1noc2c1CCCC2
InChIKey: HUVJSRAMULDASL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate in presence of 2 nM of DHODH by DCIP assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): c1cc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)cnc2[nH]1
InChIKey: QAVZVAORORKNHF-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human THP1 cells assessed as reduction in LPS-induced TNFalpha production pre-incubated for 60 mins before LPS simulations for 4 hrs by HTRF assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.39, ALogP 3.52, HBA 4, HBD 2, PSA 62.83, QED 0.6
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: QSICESQHULUEKN-LZVPSXTNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.55, ALogP 6.08, HBA 5, HBD 0, PSA 79.53, QED 0.44
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N1
InChIKey: OKBUYONUIPCSBT-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 2.54, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): COc1cc(Oc2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc(OC)c1OC
InChIKey: JXGHNHSONWUXCI-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic-(RHKKAc) as substrate by fluorescence assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.4, ALogP 3.57, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2occc2c1
InChIKey: GEKJNVOBQMTGRN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.8, ALogP 6.2, HBA 3, HBD 2, PSA 62.47, QED 0.45
Compound (SMILES): C=CC(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJHXYTPNEXOSJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk 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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 340.43, ALogP 2.15, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: XDRQFMPIFHHTAI-ULQNHKRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.67, ALogP 6.16, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c4ccccc4)n3)cc2)cc1
InChIKey: FAWIYXYZBINAFF-SPNZFQGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 767.93, ALogP 7.99, HBA 6, HBD 4, PSA 148.76, QED 0.1
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1Br
InChIKey: HPIMFYMYLWAHOL-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.33, ALogP 6.87, HBA 2, HBD 0, PSA 29.96, QED 0.26
Compound (SMILES): CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC
InChIKey: RYNFPGCGHBLDNG-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 524.71, ALogP 5.5, HBA 6, HBD 2, PSA 94.48, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cccc4ccccc34)CC2)c(C)c1
InChIKey: IZPLZRUPHZETPT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 372.51, ALogP 4.8, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccccc2)c1Cl
InChIKey: RZIPOOPDWJBCHO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 14290 nM (pChEMBL 4.840000152587891)
Descriptors: MW 352.82, ALogP 5.49, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3CCN(c4cccc(F)c4)CC3)n2)cn1
InChIKey: LVYWVOBKHHMZRO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.4, ALogP 2.21, HBA 7, HBD 0, PSA 73.87, QED 0.71
Compound (SMILES): Cc1c(NCc2ccccc2N2CCN(CCCN)CC2)cnn(C)c1=O
InChIKey: UUXQKASWIJCZNB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.5, ALogP 1.17, HBA 7, HBD 2, PSA 79.42, QED 0.76
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C1CC1
InChIKey: WOGJVMYHUATVCJ-NSHDSACASA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 631.53, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)CC4CC4)cc3)cn2n1
InChIKey: CWIKMYBEUQCXTD-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.47, ALogP 4.75, HBA 6, HBD 2, PSA 95.11, QED 0.48
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: DMLIQLLLTHMNHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.53, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): OCc1cc2c(s1)CCC(NCCCCc1ccccc1)CC2
InChIKey: WJQPJAIEJNBGOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.51, ALogP 4.1, HBA 3, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1F
InChIKey: RZADJFPOASAKCT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in TNF alpha level preincubated for 1 hr followed by addition of monosodium urate crystals further incubated for 16 hrs and measured post monosodium urate crystals addition 1 hr by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 4.16, HBA 4, HBD 2, PSA 94.35, QED 0.74
Compound (SMILES): CN(c1c(C(N)=O)cnc2[nH]ncc12)C1CCCCC1
InChIKey: PIFIJTJTHJCRAA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 1.83, HBA 4, HBD 2, PSA 87.9, QED 0.89
Compound (SMILES): CCCCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)C
InChIKey: ULBCYOXDGLKLST-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.86, ALogP 4.82, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DPPTUFGKDMUIQO-INIZCTEOSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 677.57, ALogP 5.2, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)OCC1CCNCC1
InChIKey: LWKFTNSSJJTMGU-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.39, ALogP 4.04, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: SLMPHHTZXZEJIP-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.59, ALogP 2.87, HBA 7, HBD 2, PSA 109.46, QED 0.56
Compound (SMILES): COc1ccc(OCC2c3cnn(C)c3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: IPXDISVBOWEWKA-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.89, ALogP 3.9, HBA 5, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)cc1
InChIKey: IRBXVJIPKSXGEK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 630.5, ALogP 9.25, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(CC5CCCCN5C)CC4)cc3c2C)cc1OC
InChIKey: WWGKZAKCINYBAU-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.65, ALogP 5.82, HBA 4, HBD 1, PSA 40.73, QED 0.5
Compound (SMILES): COCC(C)C(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: JYGPIPRDVIFOPV-XTJRYKKJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 654.84, ALogP 2.13, HBA 11, HBD 3, PSA 167.41, QED 0.16
Compound (SMILES): Cc1cc2c3c(c1Cl)C(C)CN3CCNC2
InChIKey: CEZWJUXXYRJAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 236.75, ALogP 2.68, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C1c2ccc(Cl)cc2C(C2CC2)N1c1cccnc1
InChIKey: WVJSMLLVPRQUOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 32522 nM (pChEMBL 4.489999771118164)
Descriptors: MW 284.75, ALogP 3.85, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)c(Br)c2)cc1
InChIKey: GJPJIWMIQPRGNB-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 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.16, ALogP 2.58, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(/C=C/c1nc2cc(F)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: COXWTCPTVOKDNB-ZHACJKMWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.87, ALogP 5.76, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: HTFBNTYFTGIOEK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 553.71, ALogP 5.34, HBA 8, HBD 2, PSA 117.43, QED 0.29
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: LCDLIKNMCKJGSH-FQEVSTJZSA-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 677.57, ALogP 5.06, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): CC1(Cn2cc(-c3ccncc3)c3ccncc32)COC1
InChIKey: SNTQSJLLVJJTOM-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 > 28500 nM (pChEMBL 4.545000076293945)
Descriptors: MW 279.34, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: VXVKEVGYFUJMLE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.58, ALogP 4.29, HBA 7, HBD 2, PSA 94.25, QED 0.61
Compound (SMILES): NS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KCXFIXLRCRISPS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.22, ALogP 0.92, HBA 8, HBD 4, PSA 155.73, QED 0.23
Compound (SMILES): C=CC(=O)NC1(COc2cccc3[nH]c(-c4n[nH]c5cc(C(F)F)ccc45)cc23)CC1
InChIKey: WIRPZTWYUNGGCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.44, ALogP 4.86, HBA 3, HBD 3, PSA 82.8, QED 0.37
Compound (SMILES): O=C1CCc2cc(OCCCCCCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
InChIKey: JNMNZCISRVSLEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.64, ALogP 4.94, HBA 6, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2cc(F)ccc12
InChIKey: DVFJGSIHKLSINR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: GQQAKEHCSMJAKS-UAPYVXQJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 544.53, ALogP 6.37, HBA 6, HBD 3, PSA 90.38, QED 0.27
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CN2CCOCC2)c1.Cl
InChIKey: UXWZQYAMEXOHMD-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.35, ALogP 1.11, HBA 5, HBD 1, PSA 62.24, QED 0.9
Compound (SMILES): COc1cc(C2CC(=O)Oc3c2ccc(O)c3O)ccc1O
InChIKey: WIMGVDLHIAPOJO-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 302.28, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): Oc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: MESYXTDMWTWQNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.41, ALogP 3.77, HBA 4, HBD 3, PSA 57.18, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1cc(F)cc(F)c1
InChIKey: DTAVYTSTQVMOGD-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 393.44, ALogP 3.7, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CC(C)C[C@@H](NC(C)C(F)F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: XBPACUGUXSJCLG-ONDDXQNRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.56, ALogP 3.08, HBA 5, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): Cc1ccccc1C1C([N+](=O)[O-])C(Cc2c[nH]cn2)NC12c1ccccc1-c1nc3ccccc3nc12
InChIKey: GHWMBUKVDAWTFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 488.55, ALogP 4.53, HBA 6, HBD 2, PSA 109.63, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccncc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UXOAAPCHFURRNZ-RXJSGBQWSA-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 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccc[nH]3)nccc12
InChIKey: GRZNEMLYJKJTIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCCOC2)c1=O
InChIKey: FCVRHIATUCLVIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 0.53, HBA 5, HBD 2, PSA 89.43, QED 0.82
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: WINVKUCOBWBHLN-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1C
InChIKey: YAUDVUAWFKWKAO-KZULUSFZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 9414 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCC(OCc3ccccc3)C2)c2ccccc2n(C)c1=O
InChIKey: IAPVMQXMKOHGNR-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 617.59, ALogP 6.64, HBA 5, HBD 0, PSA 54.78, QED 0.22
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: REIHLDGDOFIXTP-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 458.5, ALogP 3.74, HBA 7, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)NCCC(=O)O)[C@@H](c2ccccc2)C1
InChIKey: HHSIFRVTFVPXEK-VQTJNVASSA-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 355.48, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1
InChIKey: OTSLYLLOBTYVLP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic receptor alpha1a (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 5.21, HBA 2, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@H](C)C(=O)O)ccc21
InChIKey: JUBFIKLKLFGJNP-JHOBJCJYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 538.69, ALogP 6.04, HBA 5, HBD 1, PSA 88.32, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1
InChIKey: DGKMFEHEHPMOCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.33, ALogP 1.69, HBA 4, HBD 1, PSA 100.78, QED 0.77