lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCC(O)CC3)cc2)ncc1Cl
InChIKey: SPMNNMPRTFUPKS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 513.97, ALogP 4.9, HBA 7, HBD 4, PSA 116.24, QED 0.33
Compound (SMILES): O[C@@H]1c2cn[nH]c2N[C@H](c2ccccc2)[C@H]1n1nnc2ccccc21
InChIKey: BKHTUDNXNLAXLN-BRWVUGGUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 332.37, ALogP 2.6, HBA 6, HBD 3, PSA 91.65, QED 0.52
Compound (SMILES): C[C@](O)(Cn1nnc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JUVPJJYIDIDMKW-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: HFTWJOGNIDLGNZ-ITJSPEIASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to GST-tagged human NSD2 assessed as dissociation ass
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 597.76, ALogP -1.3, HBA 7, HBD 9, PSA 250.49, QED 0.05
Compound (SMILES): CC(C)c1cc(N2CCOC[C@H]2C)c2nc(-c3cc[nH]n3)sc2n1
InChIKey: JPFADEFOCKMBBZ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.46, ALogP 3.43, HBA 6, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccc(Cl)cc1
InChIKey: ZHMBNIOIPWBHET-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 13.86 nM (pChEMBL 7.860000133514404)
Descriptors: MW 409.87, ALogP 4.14, HBA 4, HBD 2, PSA 76.24, QED 0.45
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIKey: BQXHUBIROWQFCN-CIBFVHANSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human U-87 MG cells incubated for 3 days by western blot analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 388.81, ALogP 1.56, HBA 8, HBD 3, PSA 115.65, QED 0.61
Compound (SMILES): Cn1ncc2c(Nc3ccc(Oc4ccccc4)cc3)nc(NCCN)nc21
InChIKey: TYPZYBLBKKJWDL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.44, ALogP 3.27, HBA 8, HBD 3, PSA 102.91, QED 0.46
Compound (SMILES): CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)cc(Cl)c21
InChIKey: PDRXYBLSALOCBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 552.1, ALogP 5.38, HBA 9, HBD 1, PSA 97.94, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O)[C@@H](C)O
InChIKey: BEIBUTUKEGXATE-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 4219.71
Compound (SMILES): O=C(O)c1ccc(N2N=C(Cc3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
InChIKey: OJIZHICJNUYOGU-RGEXLXHISA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.4, ALogP 3.74, HBA 3, HBD 2, PSA 85.76, QED 0.67
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(-c3ccc(C#N)nc3)cc2O1
InChIKey: QAFCYBWLDLCUHU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 452.47, ALogP 4.22, HBA 8, HBD 2, PSA 139.95, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38-alpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): CC[P+](Bc1cccc(O)c1)(CC)c1ccccc1
InChIKey: KUMKHSRPIMSTGC-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.13
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccccc1S(=O)(=O)N1CC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: MJVGZACAADGCBZ-ZBJDZAJPSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 3.06, HBA 6, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): Cc1c(-c2nnc(Nc3ccc(CNCCO)cc3)o2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCCO)c3)o2)c1C
InChIKey: BQWXDLFBMRCBSQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 646.75, ALogP 5.72, HBA 12, HBD 6, PSA 166.42, QED 0.08
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: FJWUWCVWWHGIPX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.75, HBA 5, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=S(=O)(Oc1ccc2ccccc2c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: NBWIFTBHIQEBHV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 536.61, ALogP 5.59, HBA 7, HBD 1, PSA 90.65, QED 0.28
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N3CCC3)nc2c1
InChIKey: MGGYNFAYGPUCEJ-YRIIQKNPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 599.65, ALogP 1.47, HBA 13, HBD 3, PSA 169.91, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ROITXFAPTGUBCM-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 3367.85
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Cl)c3)cc2c1
InChIKey: DLCVHNNZHDQKLA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 332.81, ALogP 4.32, HBA 4, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccc(Cc3ccccc3)cc12
InChIKey: HNIIGCNAPFSCEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.37, ALogP 3.45, HBA 5, HBD 2, PSA 111.28, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UHHCSYQJAUCATM-OROZPHLRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1732.94
Compound (SMILES): CC(N)(CCB(O)O)C(=O)O
InChIKey: KOKSZCCNTRXJJW-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of GGT1 (unknown origin) transpeptidation assessed as inhibition constant using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 160.97
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)cc2sc(-c3cc[nH]n3)nc12
InChIKey: YPYBDXKZBBZZHH-QWHCGFSZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: LKWJIINNTXDWNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 624.14, ALogP 8.26, HBA 7, HBD 2, PSA 97.84, QED 0.14
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5ccccn5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: DSFGUGLUUOKYMW-LMHHSUHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 507.03, ALogP 4.35, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): CC1=C(C(c2ccc(Cl)cc2)n2cc(COCc3ccco3)nn2)C(=O)c2ccccc2C1=O
InChIKey: JEAHWCHSJMCCDT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in mouse Peritoneal macrophage cells assessed as reduction in ATP induced IL-1 beta release
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.92, ALogP 5.23, HBA 7, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)C2)n1
InChIKey: CJKQBYMLKQFGLX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 1.65, HBA 7, HBD 0, PSA 84.59, QED 0.77
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: HNLQWZJAYNTRCP-MKYOLNSUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LOHIKYYTCQMZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.46
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: JGIUFXLFKQTSTL-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): CC(C)Oc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: GSCGYAGWKBXGHR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.4, ALogP 2.26, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@](C)(C/C=C/C[C@@](C)(C(=O)O)NC1=O)C(=O)N2
InChIKey: WAPDMCSPDAMQRT-MPEMAJBCSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to his tagged recombinant SARS-CoV-2 B1.617.2 (Delta) spike protein assessed as dissociation constant measured after 240 secs by biolayer interferometry assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2106.44
Compound (SMILES): O=c1cc(F)ccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: AQMDNGFFSSWQGE-SFTDATJTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 206.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.52, ALogP 4.37, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3CC[C@H](N)C3)C2)cn(C)c1=O
InChIKey: SYRMEIPXCCDETI-DYXWJJEUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 3.08, HBA 6, HBD 1, PSA 86.15, QED 0.67
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5Cl)c4)C3)c2)cc1
InChIKey: HLROAEPGPKYONW-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 763.3, ALogP 8.38, HBA 6, HBD 1, PSA 109.85, QED 0.17
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIKey: CRXIDCXAIWSZSG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: xanthine oxidase activity: Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan M P: Int J Biochem. 10:317-9, 1979) with minor variations. The procedure was internally standardized using allopurinol and DPI as controls for all experiments after determination of their optimal inhibitory concentrations. Experiments on test compounds were performed in triplicate in multi-well plates using 10 concentrations of each compound that ranged over a 3-fold dilution.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.32, ALogP 0.57, HBA 7, HBD 5, PSA 152.44, QED 0.44
Compound (SMILES): N=c1c2c(Nc3n[nH]c(=S)s3)csc2[nH]c(=S)n1-c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: CIYFRTFMUUESOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 597.76, ALogP 5.23, HBA 12, HBD 5, PSA 157.23, QED 0.16
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IQLAYXHLNAZBOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIKey: VSJVUDLHRUOQNE-XUZZJYLKSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 621.64, ALogP 4.92, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: VDUZTDNNJGVUFL-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.08, ALogP 4.71, HBA 8, HBD 3, PSA 146.16, QED 0.2
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(C)c1
InChIKey: IGTGOKWCKVJTMF-PJGOFDOSSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 582.12, ALogP 5.89, HBA 5, HBD 4, PSA 113.68, QED 0.26
Compound (SMILES): CN1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: PFBMBYULIZGMBA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.61, ALogP 5.32, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ncn1
InChIKey: JXDHZXSSDRPBDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation incubated for 45 mins using Srctide as substrate in presence of 5uM of ATP by microplate reader analysis
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 278.31, ALogP 2.76, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): N#Cc1cc(OCC2CNC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: IPGUFGCGLXUDOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.57, ALogP 1.6, HBA 9, HBD 3, PSA 137.84, QED 0.42
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)c(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: DDKHQWVWYJNLMW-DFIJPDEKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 527.37, ALogP 4.06, HBA 6, HBD 2, PSA 68.18, QED 0.5
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SGTKGLFYFJLFPM-WBVHZDCISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.46, ALogP 1.99, HBA 4, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): O=C(O)COc1ccc2c(c1)-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: FKJADKNOKSKGAT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.28, ALogP 1.35, HBA 4, HBD 3, PSA 104.73, QED 0.73
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Cl)cc1Cl
InChIKey: PDNPDUMQLJZLAM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.48, ALogP 4.54, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cccc2c1ccn2Cc1ccccc1
InChIKey: CYYGGALMMNBOPQ-ZWYCGJAQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): O=C(NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: NBCVSFYNGMEBAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.32, ALogP 3.1, HBA 9, HBD 4, PSA 141.97, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCCN(C)C3)nn2C)c(Cl)c1
InChIKey: QLOHOGRMRUDDPM-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 362.86, ALogP 2.57, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCCN3C(=O)c4ccccc4C3=O)cc2O1
InChIKey: VQJXGZTVAUBLMJ-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 2.45, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2cnc(NCCN3CCNCC3)cn2)c2ncccc2c1
InChIKey: MHHGUHPYKBFFQM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.48, ALogP 1.9, HBA 7, HBD 3, PSA 95.07, QED 0.59
Compound (SMILES): Clc1ccc2sc(CCCN3CCN(c4ccccn4)CC3)nc2c1
InChIKey: AZNYLBLMCWHLSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: LZJCFZVMUJFGJV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.2, ALogP 4, HBA 6, HBD 4, PSA 124.67, QED 0.2
Compound (SMILES): C=CCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: YYVCGNUNGSYWQD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.55, ALogP 5.51, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(F)c1
InChIKey: CKCSEYDQZUPAPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 512.36, ALogP 7.54, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): O=C(Nc1cncnc1)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1
InChIKey: CIBNJPAPNFXEMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.56, ALogP 4.7, HBA 7, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CC(C)C1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VFMSUHKKMMGCJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.48, ALogP 6.94, HBA 5, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc2nc(NCc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIKey: UUDVIKHRVVJUGZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of 17beta-HSD10 (unknown origin) expressed in HEK293 cells using (-)-CHANA probe as substrate assessed as decrease in fluorescence intensity of CHANK production preincubated for 20 hrs followed by probe addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.38, ALogP 4.59, HBA 5, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1C(F)(F)F)[C@@H]1CCCNC1
InChIKey: PVJUNURYXXENSZ-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 466.47, ALogP 4.21, HBA 6, HBD 1, PSA 75.42, QED 0.49
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: HPBOMWKBZHYYGE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): Cn1ncc2c(Nc3ccc(C#N)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: CZKMOBYMWBSSKZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.44, ALogP 2.66, HBA 8, HBD 3, PSA 117.47, QED 0.64
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-SNYZSRNZSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): CNC(=O)[C@H](CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)NC(=O)c1cnc2ccccc2c1
InChIKey: NOPWOPNQENKHSR-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.5, ALogP 0.29, HBA 7, HBD 4, PSA 155.05, QED 0.28
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc2ccccc2[nH]1
InChIKey: NTHZGYUPGDCONC-BOPFTXTBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.36, ALogP 3.67, HBA 3, HBD 2, PSA 85.76, QED 0.71
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC[C@@H]2C[C@@H]2C1
InChIKey: KQBQUCOSQPIYNQ-HUUCEWRRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.48, ALogP 1.89, HBA 8, HBD 1, PSA 97.42, QED 0.69
Compound (SMILES): O=C(Cc1cccc(Br)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: HMZXZUKOUUXTMT-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.28, ALogP 3.49, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1
InChIKey: GGALBINQVPFOCK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.37, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): CNc1cc(Nc2cccn(-c3cnc(C(C)(C)O)cn3)c2=O)nc2c(C(=O)NC3CCC3)cnn12
InChIKey: GCOLBEKPJKJXFM-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-12 induced p-STAT4 level incubated for 30 mins
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.54, ALogP 1.97, HBA 11, HBD 4, PSA 151.36, QED 0.31
Compound (SMILES): COc1ccc(/N=N/c2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: VFAMDOICOLGFJT-WCWDXBQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with LED array by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.39, ALogP 4.95, HBA 5, HBD 2, PSA 89.07, QED 0.51
Compound (SMILES): CO[C@@]1(c2cccc(-c3cn(C)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: LBFKCADAEOIHNK-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.41, ALogP 2.39, HBA 6, HBD 2, PSA 104.29, QED 0.74
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CN(CC1CCOC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: DIYAUQPRYJXPAG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 339.4, ALogP 1.98, HBA 6, HBD 2, PSA 87.16, QED 0.74
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1Cl.Cl
InChIKey: OLKGBMZFEPZGJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.28, ALogP 3.52, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)COCC5)nc3c2)cnc2c1NCCO2
InChIKey: NHQWPZUWNQOLMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.49, ALogP 4.62, HBA 7, HBD 2, PSA 81.19, QED 0.5
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: GODHBSJSHXUGIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 650.49, ALogP 8.27, HBA 7, HBD 2, PSA 97.84, QED 0.17
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccccc1F
InChIKey: FXSTZVWFYCOOCQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.6, ALogP 2.7, HBA 9, HBD 4, PSA 158.19, QED 0.2
Compound (SMILES): C=CS(=O)(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N(C)C
InChIKey: MIQIINHFXMKKOZ-AVRWGWEMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 583.69, ALogP 5.46, HBA 9, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5cccc(C)c5)cc34)C2)cc1
InChIKey: MOFLQXAGMRXGFI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.62, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1)NO
InChIKey: PRWNDWJOZUOTNQ-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 347.37, ALogP 2.93, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(c2ccc(Cl)s2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GTUUVVDLKBPWFG-WXFXOIAWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 698.28, ALogP 7.84, HBA 8, HBD 1, PSA 111.6, QED 0.17
Compound (SMILES): CCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: GSJTXWCZUKQGBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.51, ALogP 5.04, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(-c2nn[nH]n2)c1
InChIKey: AOUBDOMPIMAGAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 8396 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.44, ALogP 3.76, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CNC(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)o1.[I-]
InChIKey: CCBPJHAOOFWWAT-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase expressed in Escherichia coli cells using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 652.62, ALogP 6.87, HBA 3, HBD 2, PSA 74.58, QED 0.16
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N(C)C
InChIKey: HZFZXDVTLANIJS-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.59, ALogP 2.73, HBA 10, HBD 2, PSA 135, QED 0.47
Compound (SMILES): CC(=O)N(CC#Cc1ccc(O)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GBEBXTBCWYVLLB-SKBHOOIQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 497.94, ALogP 1.07, HBA 8, HBD 4, PSA 154.8, QED 0.3
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(-n2ccnc2)cc1
InChIKey: ZVCSSZUDNSXXPP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.54, ALogP 4.58, HBA 7, HBD 1, PSA 90.65, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)c1
InChIKey: FYCNMNIHMDLVOM-BQFCYCMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 362.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 479.59, ALogP 0.26, HBA 8, HBD 4, PSA 161.1, QED 0.3
Compound (SMILES): CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PZVKQTOXBJQBOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.34, ALogP 5.44, HBA 6, HBD 3, PSA 74.76, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc([N+](=O)[O-])cc1
InChIKey: BZGLZGKCJCBZNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.46, ALogP 3.04, HBA 8, HBD 2, PSA 122.41, QED 0.37