lovingscience/chembl-v37-raw-activities huggingface dataset:
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: OHQOGIWNBYQPBT-GRRBOJRFSA-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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 3426.92
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc([C@@H](O)C(F)(F)F)n1
InChIKey: UZYWWOWQGPMEIC-HXUWFJFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 493.44, ALogP 2.15, HBA 8, HBD 2, PSA 118.81, QED 0.54
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIKey: DNMKCAAHTWLJHQ-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.44, ALogP 4.51, HBA 6, HBD 2, PSA 105.68, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CC[C@H](C#CC(=O)N2CCC[C@@H](c3ccc(Cl)c(Cl)c3)C2)C1
InChIKey: OUPVMVHXMWBFDP-GOEBONIOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signalling pathway in human PBMC cells assessed as IFN alpha induced p-STAT3 level
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.37, ALogP 2.98, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CC(c1ccccc1Cl)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: LAEVPFZIDQMCJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.76, ALogP 3.74, HBA 3, HBD 1, PSA 54.86, QED 0.77
Compound (SMILES): COCC(O)CNc1ncc(C)c(-c2ncnn2C)n1
InChIKey: RJGLYLAPQNQHIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 278.32, ALogP 0, HBA 8, HBD 2, PSA 97.98, QED 0.77
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc3ccccc3c2)=C1C
InChIKey: SIXOCHCUFIXNLV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.96, ALogP 5.47, HBA 4, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: KFBFVOHAXJMGQZ-AWEZNQCLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.47, ALogP 2.21, HBA 7, HBD 0, PSA 81.29, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)C45CCC(CC4)C5)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: WHYXPBZMYSJIOI-NNLPGIIWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.6, ALogP 3.67, HBA 9, HBD 2, PSA 137.49, QED 0.48
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1Br.[Cl-]
InChIKey: RFISFQNENBZRCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE expressed in HEK293 cells using butyrylthiocholine as substrate incubated for 120 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.22, ALogP 3.53, HBA 1, HBD 1, PSA 32.98, QED 0.73
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: WBHVGUYXAZIVHV-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Binding affinity to N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 295.3, ALogP 2.52, HBA 3, HBD 2, PSA 85.76, QED 0.85
Compound (SMILES): Fc1cc(-c2cncc(Cl)n2)ccc1C(F)(F)F
InChIKey: WGZLNMICLPTIOE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 276.62, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc5c4oc4ccccc45)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZAJKUNDNLWGYKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 638.12, ALogP 8.49, HBA 8, HBD 2, PSA 110.98, QED 0.14
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3Br)cc2/C1=C/c1ccc[nH]1
InChIKey: MJQJMMPHLGWUTJ-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.26, ALogP 5.02, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)o1
InChIKey: DZTAWGGKEBNBME-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 742.29, ALogP 8.62, HBA 6, HBD 1, PSA 72.27, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: YXGFORNSISLTTB-DZKIICNBSA-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 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.54, ALogP 0.68, HBA 5, HBD 4, PSA 130.39, QED 0.37
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1.Cl
InChIKey: PROZUURRSGMLJX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.6, ALogP 5.71, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CCC(=O)N3CCOCC3)CC2)n1
InChIKey: MKEDWZMIOHPVSV-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): O=C1CC(c2nc(-c3cccc(F)c3)no2)CCCN1c1ccc(F)cc1
InChIKey: PLKDRIPCJFSQSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.37, ALogP 4.32, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1C
InChIKey: KYDKYDIBYWCBDN-CJMVGXJBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.99, HBA 4, HBD 2, PSA 69.72, QED 0.78
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(F)c5)cc24)CCCCC3)C1
InChIKey: CIPXVERBJHHRSR-LMOVPXPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 21403 nM (pChEMBL 4.670000076293945)
Descriptors: MW 376.48, ALogP 4.24, HBA 4, HBD 1, PSA 55.04, QED 0.54
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCC(=O)NO)o2)cc1
InChIKey: JPEIDBWFJKMZDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 195.24 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.34, ALogP 1.76, HBA 6, HBD 3, PSA 113.69, QED 0.39
Compound (SMILES): O=C(NCc1cn2cc(CNCCCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: HHPLBHBWTZZXCX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human MOLM-13 cells assessed as reduction in CD14 expression after 6 days
Measurement: IC50 = 6181 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.55, ALogP 2.99, HBA 7, HBD 2, PSA 92.8, QED 0.33
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: HKDOASHONDCKDU-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.95, ALogP 4.49, HBA 5, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: VWUOWUZLQDJSCV-FQEVSTJZSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 472.62, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): O=C(Cc1cccc(F)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: GYYADRNGSVFWIJ-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 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 407.37, ALogP 2.87, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(-c2ccc(-c3c(Cl)cccc3Cl)cc2)c2ccc(-c3ccc(F)cc3)cc12
InChIKey: ITDFMPUKGDSVPP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 in human MOLM-13 cells assessed as reduction in m6A/A ratio
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 596.49, ALogP 9.73, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KPRBCJLTXNSTAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccc(F)cc3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: NOUFXHPCDFRAAM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.47, ALogP 3.64, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1C(C)C
InChIKey: NWWHHFUXSHDYIX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 265.31, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CCC(c4ccc(C(C)(C)N)cn4)C3)nc21
InChIKey: CFOMISHMTSXQNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH58261 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 417.52, ALogP 3.51, HBA 8, HBD 2, PSA 117.24, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: KDIPAKUGVJEBFC-XYVJRHFASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 824.3, ALogP 1.57, HBA 10, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): COCCCN(C)C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGQGNNBZYHBMBH-KSVNGYGVSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP -0.47, HBA 11, HBD 3, PSA 153.78, QED 0.41
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: PLDNUFBTCRIUAF-IVLDPLOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 1 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2482.83
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1OC
InChIKey: SEWKTWJOFMCKCB-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.74, ALogP 4.62, HBA 10, HBD 3, PSA 136.11, QED 0.25
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)OCCn1ncc(Cl)c1-2
InChIKey: BGMFWFWBWFMZFQ-SQQLFYIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 446.94, ALogP 3.67, HBA 6, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): O=c1[nH]cnc2ccc(N3C[C@H]4CCCC[C@H]4C3)cc12
InChIKey: JIQMXMLJZJXYBT-TXEJJXNPSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 269.35, ALogP 2.55, HBA 3, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): C[C@](O)(Cn1nc(I)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: ZGCNZWMJGFCGCY-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 3268 nM (pChEMBL 5.489999771118164)
Descriptors: MW 533.22, ALogP 3.46, HBA 6, HBD 2, PSA 103.83, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(OC)cc3OC)cc2)c(OC)c1
InChIKey: WKPQTPAMPZLGTM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): CSc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-CTNGQTDRSA-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 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): CC(C1CCOCC1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: KULXALVDFSHENX-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.56, ALogP 2.44, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3cccc(Br)c3)nc21
InChIKey: PEEBXNKGHDTZNN-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 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 418.34, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CCCN(CCC)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VTWUNNGAGRGTTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.59, ALogP 5.98, HBA 3, HBD 1, PSA 103.72, QED 0.25
Compound (SMILES): CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: VDJFUWZMISVQGO-PXNMLYILSA-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 381.51, ALogP 2.59, HBA 6, HBD 2, PSA 69.62, QED 0.78
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: DPUJGORMIRYLGB-QLUCNORFSA-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 3367.85
Compound (SMILES): O=C1Nc2ccc(NCc3ccc(F)c(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: DEPIQNBQIFJTMO-YBEGLDIGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CN(C)C(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QKVOQKSMJIDFBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 443.42, ALogP 3.4, HBA 4, HBD 1, PSA 50.26, QED 0.76
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3c[nH]c4ccccc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: XSXNRFDNBGIHDA-OHUWEZGZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 593.71, ALogP 4.96, HBA 7, HBD 3, PSA 109.31, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccccc1F
InChIKey: BKQOPAYJYQUXTG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCC(CCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)CC2)cc1)c1ccc2nccn2c1
InChIKey: VUVPOQMQAHGIST-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 704.56, ALogP 5.15, HBA 10, HBD 4, PSA 162.28, QED 0.07
Compound (SMILES): CN(CCc1ccc(O)cc1)Cc1cc2c(cc1-c1cccc3c1N(C)CC3)OCO2
InChIKey: LHQRGHUIBBGUCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 1 min by spectrophotometry based Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.52, ALogP 4.45, HBA 5, HBD 1, PSA 45.17, QED 0.64
Compound (SMILES): Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIKey: XYJKIUDOTQKQBQ-CYBMUJFWSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodium Pyruvate+0.05 mM Beta-mercaptoethanol (1000× stock)+Pen-Strep). Cells were differentiated in bulk with 0.5 μM phorbol 12-myristate 13-acetate (PMA; Sigma #P8139) for 3 hours, media was exchanged, and cells were plated at 50,000 cells per well in a 384-well flat-bottom cell culture plates (Greiner, #781986), and allowed to differentiate overnight. Compound in a 1:3.16 serial dilution series in DMSO was added 1:100 to the cells and incubated for 1 hour. The NLRP3 inflammasome was activated with the addition of 15 μM (final concentration) Nigericin (Enzo Life Sciences, #BML-CA421-0005), and cells were incubated for 3 hours. 10 μL supernatant was removed, and IL-1p levels were monitored using an HTRF assay (CisBio, #621L1PEC) according to manufacturers' instructions. Viability and pyroptosis was monitored with the addition of PrestoBlue cell viability reagent (Life Technologies, #A13261) directly to the cell culture plate.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 366.39, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-MVBWODGOSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCOC1
InChIKey: WIQGAIWGOIZJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.35, ALogP 0.63, HBA 7, HBD 3, PSA 136.12, QED 0.63
Compound (SMILES): C#CCN(C)CCCOc1ccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: UGMCCVYCFXAQTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by FITC-GM addition and mesured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.99, ALogP 4.88, HBA 5, HBD 2, PSA 73.24, QED 0.39
Compound (SMILES): C[C@H]1NC(=O)c2cc(N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YBKZXQIAHZXKIW-IMAQRSJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 935.08, ALogP -0.4, HBA 11, HBD 13, PSA 350.08, QED 0.03
Compound (SMILES): N#Cc1ccc(-c2cncc(C(F)(F)F)c2)cc1F
InChIKey: GRYUJUBIRKJUDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 266.2, ALogP 3.78, HBA 2, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: RWQZPKYWDSUSTB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 454.16, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KWBWWXSANARIQL-IYERYRBDSA-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 495.97, ALogP 1.76, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1Cc1cc(C)cs1
InChIKey: MCDYUDVJKXYKNA-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 572.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 632.79, ALogP 3.41, HBA 10, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1
InChIKey: BYQLOPDFWVASHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 489.62, ALogP 4.39, HBA 8, HBD 4, PSA 103.44, QED 0.22
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MBWOZBIFKKIYPR-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 585.59, ALogP 4.15, HBA 8, HBD 3, PSA 146.16, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: KICWUCVHRSAASF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 443.89, ALogP 2.73, HBA 6, HBD 1, PSA 101.73, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: HIVVWEGAEKNMBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.38, ALogP 4.91, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1cnn(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: XVNLLFGUHDNLEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.34, ALogP 3.33, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XWKMAYATWHDBJP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCOCCN)c3)oc12
InChIKey: QZLRMDUBKSOAMN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 = 651.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.55, ALogP 4.15, HBA 9, HBD 1, PSA 111.61, QED 0.2
Compound (SMILES): CC(C)C[C@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-KXQKXUNCSA-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 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): Nc1cc2cccc(F)c2c(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIKey: LYDXJKYVKDPEOE-XWRDYELXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 610.08, ALogP 5.25, HBA 8, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIKey: LIZGTJPPOJGDHW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.43, ALogP 5.05, HBA 4, HBD 1, PSA 72.31, QED 0.69
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2C(=O)c2ccc(F)cc2)c1
InChIKey: JLHKGLHELXIFEK-NIRWWMADSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.54, ALogP 5.81, HBA 3, HBD 2, PSA 63.13, QED 0.53
Compound (SMILES): COc1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)[nH]c(=O)c23)cc1
InChIKey: SDNJCCVGVQBNKQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.48, ALogP 4.07, HBA 5, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: NMYGYOKYQBENRX-RTBURBONSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.55, ALogP 4.63, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N3CCCCC3)cccc12
InChIKey: WPZXTEAEXAJKLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 529.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.59, ALogP 5.94, HBA 3, HBD 1, PSA 48.57, QED 0.6
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CO[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O
InChIKey: NHSZZUZEAANITA-IJWBKCLRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Binding affinity to Plasmodium falciparum FP-2 by surface plasmon resonance analysis
Measurement: Kd = 33560 nM (pChEMBL 4.46999979019165)
Descriptors: MW 726.64, ALogP 4.04, HBA 15, HBD 7, PSA 242.88, QED 0.06
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: PMJVDABCRNPWGO-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 575.98, ALogP 2.77, HBA 12, HBD 3, PSA 144.23, QED 0.27
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
InChIKey: FNXKUVSFZIJUJO-MARJHAEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1nnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: GQZVJOGZLKPYTR-SFHVURJKSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.41, ALogP 4.74, HBA 4, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CCN(CC)CCCC(C)NCC(=O)Nc1cc(C)cc2cccnc12
InChIKey: RNEIAGSODGPTBB-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.51, ALogP 3.58, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: FIPOWJQTBJCBBK-HNNXBMFYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.42, ALogP -1.07, HBA 6, HBD 3, PSA 133.37, QED 0.53
Compound (SMILES): COc1cc(CN[C@@H]2C[C@H]2c2ccccc2)cc(OC)c1OC
InChIKey: LPWCTMNSWOZKIA-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to full length LSD1 (unknown origin) assessed as inhibition constant using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: Ki = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 313.4, ALogP 3.36, HBA 4, HBD 1, PSA 39.72, QED 0.85
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: UBUJLBVNZCRWPX-NVNXTCNLSA-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 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCO
InChIKey: CHPLSLUWPISLOE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.55, ALogP 4.09, HBA 7, HBD 1, PSA 73.06, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4CCC[C@H]4O)c23)ccc1N(C)CCN(C)C
InChIKey: LXNNWXIWNJJJNZ-WIOPSUGQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.67, ALogP 5, HBA 8, HBD 3, PSA 106.76, QED 0.24
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1cccc(F)c1
InChIKey: IGHSXBHCGWGKMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 511.6, ALogP 5.25, HBA 6, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): N[C@@H]1CCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: FJDYLFLOLRRGFQ-SNVBAGLBSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 247.73, ALogP 2.43, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)nc1
InChIKey: PYPZDIPJTZEVBD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)cc(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: FUWXNWLFYOEPCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccn3)nn2C(=O)C(C)(C)C)cc1
InChIKey: VIDTVJXJNNXQMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.74