lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Nc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: QYIDJRLVIHGDJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.71, ALogP 5.63, HBA 8, HBD 3, PSA 140.2, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YILKWIHJBDBPGT-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 976.15, ALogP -3.38, HBA 13, HBD 19, PSA 472.95, QED 0.02
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: VHJKUBXNSBFZJV-OEAKJJBVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.48, ALogP 4.81, HBA 6, HBD 3, PSA 85.16, QED 0.25
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccccc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: JIXILZKSFQODQM-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.51, ALogP 3.13, HBA 8, HBD 1, PSA 107.72, QED 0.57
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: VPEALDXYZUXRGR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: FXGOLDWNFWPLKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.57, ALogP 4.8, HBA 4, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: LQLWJUMWEYKNBM-PMHROOCVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.5, ALogP 2.59, HBA 8, HBD 2, PSA 91.3, QED 0.54
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: XHKFYFCKCXKVPO-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.71, ALogP 6.56, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(S(C)(=O)=O)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: GHHZJQUAHVVLOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.46, ALogP 5.89, HBA 8, HBD 2, PSA 119.51, QED 0.25
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1.O=CO
InChIKey: HLASFDALSYSWPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]nc(Cl)c4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: YLJSAFSDGFNKAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of human CDK8 in human Jurkat cells assessed as inhibition of STAT1 phosphorylation at S727 residue measured after 24 hrs by Western blot assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.92, ALogP 3.27, HBA 6, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc3ccccc23)C(=O)NC1=O
InChIKey: AFLQKPBFQDXTFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of STK10 (unknown origin) expressed in Sf9 cells assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.37, ALogP 3.33, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: XNQJJIVNDZHRJJ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substrate by fluorimetric analysis relative to control
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.44, ALogP 3.26, HBA 6, HBD 2, PSA 105.23, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(C#N)c1
InChIKey: WEVMJKHQEUHONY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCCO)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: GIIAAJZJZDJCPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.49, ALogP 5.43, HBA 7, HBD 2, PSA 108.86, QED 0.34
Compound (SMILES): FC(F)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: WRNCIFYXNUAFIH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.4, ALogP 4.78, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2cnn(C)c2)c1
InChIKey: FODKFQLREONTAR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: IJLUKVNMSSCKPF-BAZBJWKESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat CD73 using [3H]-AMP as substrate by radiometric assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): Cc1cc(CNc2nc3cc(Cl)c(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: BEURPPOYQYVMBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 401.3, ALogP 4.89, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): COc1cc(CN2CCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IHWMDXVSMHTLOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 467.59, ALogP 5.22, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: KVJFWODHRHKNAZ-IGAJHJTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIKey: QYNUSKJDVJHHFJ-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 504.54, ALogP 1.86, HBA 7, HBD 2, PSA 126.93, QED 0.43
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: LDNMOSILVHRALK-AJQTZOPKSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 41690 nM (pChEMBL 4.380000114440918)
Descriptors: MW 508.66, ALogP 5.1, HBA 4, HBD 3, PSA 70.59, QED 0.24
Compound (SMILES): Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1
InChIKey: MVTKOPGIBNCWRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 467.59, ALogP 4.76, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIKey: TUSCJYFRHYQUMG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 390.47, ALogP 2.74, HBA 7, HBD 2, PSA 106.78, QED 0.83
Compound (SMILES): Cc1cc(-c2c(C)nn(C(F)F)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: BWGPQCFMXBFDLN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 5.2, HBA 8, HBD 0, PSA 77.28, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(NC(=O)c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XSZHUPLCBZMQNK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.7, ALogP 5.42, HBA 8, HBD 3, PSA 157.27, QED 0.18
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C2CC2CN(C)C)c1
InChIKey: OEKABMASRCHCJO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.56, ALogP 2.75, HBA 7, HBD 1, PSA 93.65, QED 0.67
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: XCSXLTZDJYWYOE-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.51, ALogP 1.55, HBA 9, HBD 1, PSA 114.19, QED 0.64
Compound (SMILES): Nc1ncc(-c2cc3ccccc3o2)c(N2CCC3(CCNC3=O)CC2)c1Cl
InChIKey: MTLHRGZTWNKSBV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 396.88, ALogP 3.84, HBA 5, HBD 2, PSA 84.39, QED 0.69
Compound (SMILES): CCCCCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MKZIQYVLEDCPQU-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.63, ALogP 5.1, HBA 5, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3cccs3)cc2-c2cccs2)cc1
InChIKey: VRCRDANSTSWHBQ-MTJSOVHGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.56, ALogP 3.07, HBA 8, HBD 2, PSA 119.44, QED 0.34
Compound (SMILES): Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
InChIKey: ZBWZIBATIOSFOY-FQEVSTJZSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of recombinant human pancreatic CPB incubated for 25 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.44, ALogP 2.26, HBA 6, HBD 3, PSA 121.68, QED 0.43
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1
InChIKey: HBVKYTFESIYABI-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.39, ALogP 2.03, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1
InChIKey: QFVBNIUEKPUFNS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.28, ALogP 2.87, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-n1c(COC(C)C)nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c1O
InChIKey: AXBKZHGIZQTISH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 555.58, ALogP 3.91, HBA 10, HBD 1, PSA 129.84, QED 0.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: AZIQVRPNDXMEOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 631.68, ALogP 4.35, HBA 10, HBD 1, PSA 114.59, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: AFUHWZUYZJGVKM-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to recombinant human CDK19/cyclinC assessed as dissociation constant by TR FRET based assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.56, ALogP 4.3, HBA 5, HBD 1, PSA 72.26, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-ZESCBINXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using SUMO1 as substrate incubated for 60 mins in presence of ATP and PPi by pyrophosphate exchange assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: ZZQMSKHNPZIQCU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.53, ALogP 3.95, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)N/C=C/c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: MSZWAYNOLMRKBD-CMDGGOBGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 423.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444.47, ALogP 1.65, HBA 8, HBD 3, PSA 157.78, QED 0.49
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)cc1
InChIKey: ISIFNBIDTLWAEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.46, ALogP 3.2, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(CCN6CCOCC6)c5)nc34)cc2F)n1
InChIKey: JAOZSTQBDRTAJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 573.63, ALogP 3.57, HBA 10, HBD 2, PSA 139.88, QED 0.29
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)c2C1
InChIKey: CVFQCGLSPFKYJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 56300 nM (pChEMBL 4.25)
Descriptors: MW 429.93, ALogP 4.48, HBA 5, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCCOc1cccc2ccccc12
InChIKey: JVXSOXGWGXURMC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bc1-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 565.59, ALogP 9.31, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: HQVPUZZSOUVIPN-VJBMBRPKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 468.69, ALogP 4.44, HBA 7, HBD 3, PSA 78.24, QED 0.56
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1OC)CC2
InChIKey: PKBLQXOBPRBPQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from dopamine D4 receptor (unknown origin)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 432.52, ALogP 3.9, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=c1c(Cc2ccccc2)nc2ccccc2n1CC(O)CO
InChIKey: WITFRPULGWVHJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by fluorometric assay
Measurement: IC50 = 11.01 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.35, ALogP 1.34, HBA 5, HBD 2, PSA 75.35, QED 0.75
Compound (SMILES): CC1CCN(c2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)CC1
InChIKey: IUXIMEHDUBJIOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 494.02, ALogP 5.38, HBA 6, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): Cn1c(Cc2nn(CCC3OCCO3)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: CAOVIZSTZKNRMK-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 575.48, ALogP 3.92, HBA 10, HBD 1, PSA 113.16, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-WQDHEDKLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1621.91
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OTJZJRVZMBHHJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.5, ALogP 3.3, HBA 7, HBD 2, PSA 113.83, QED 0.5
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1
InChIKey: DJZVKXZUNBYXNG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Allosteric modulator activity at human GPR174 by CRA
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.6, ALogP 6.52, HBA 4, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)ccc1F
InChIKey: PEFHEJYZHSANJF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human A427 cells assessed as reduction in CDC2 phosphorylation at Tyr15 residue incubated for 24 hrs by sandwich ELISA
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 477.52, ALogP 4.05, HBA 8, HBD 2, PSA 89.66, QED 0.45
Compound (SMILES): O=C(O)CCc1nc(-c2cccc(Cl)c2)c(-c2ccccc2)o1
InChIKey: MWVYALRLBPVAQJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: ZUOQPJWZUKPUSH-ZWXJPIIXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 643.87, ALogP 6.94, HBA 7, HBD 2, PSA 109.32, QED 0.26
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: IICLHPWHGDSZHB-MZMRVWRASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 603.9, ALogP 4.79, HBA 4, HBD 4, PSA 92.92, QED 0.29
Compound (SMILES): CCCCCCCOC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)COC
InChIKey: POOBZROFHKHOPJ-WCSIJFPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 <= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.63, ALogP 3.39, HBA 5, HBD 3, PSA 85.61, QED 0.3
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NC1CCc2nc(N)sc2C1
InChIKey: KOIIIBWVKNCMBP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.44, ALogP 1.4, HBA 4, HBD 4, PSA 118.42, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)C3CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ILAOYSDQDJLLBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.57, ALogP 3.95, HBA 9, HBD 1, PSA 128.42, QED 0.35
Compound (SMILES): CCN(c1ccc(Cl)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: AFNQIDYUTACLFX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 653.2, ALogP 6.72, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(F)c4)CC3)noc2c1
InChIKey: KBVUBEVDDDEKLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 471.55, ALogP 4.59, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: NEHHEDJQRHQOOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 468.59, ALogP 2.36, HBA 10, HBD 3, PSA 119.4, QED 0.48
Compound (SMILES): Nc1cc(C2CCNCc3cccc(c3)OCc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: ZRFBYKJNZSJDQG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination Assay (APF Assay): MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen Cat. #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (Corning #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.55, ALogP 3.38, HBA 8, HBD 3, PSA 119.56, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)cc1
InChIKey: LAZFHYZBADDQKO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver Microsome using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and further incubated for 10 mins as substrate by LC-MS/MS analysis
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 449.96, ALogP 5.25, HBA 5, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): Oc1cc(N2CCOCC2)nc(N2CCC[C@@H]2Cc2ccccc2)n1
InChIKey: PQUHOMYHDNTHRG-MRXNPFEDSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.43, ALogP 2.23, HBA 6, HBD 1, PSA 61.72, QED 0.92
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(I)cc1
InChIKey: QOXKUPNKLDBKFF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B-NS3 protease by Dixon plot analysis
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.21, ALogP 3.56, HBA 5, HBD 3, PSA 82.45, QED 0.44
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CCOCC3)C1)cc2-c1cc(O)cc(F)c1
InChIKey: KVBKHOUNJOWNSP-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.47, ALogP 2.85, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNC(=O)c1cccc(C2CCNCC2)c1)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIKey: UVWFUPXMFMAYRJ-MAZCIEHSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 <= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 775.26, ALogP 13.91, HBA 4, HBD 2, PSA 59.59, QED 0.05
Compound (SMILES): COc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: NYZXUVGUIAUXBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of STK10 (unknown origin) expressed in Sf9 cells assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KDYGVGVZGXBONW-XZZVZQAVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.72, ALogP 5.9, HBA 7, HBD 2, PSA 79.1, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3)cccc21
InChIKey: KTSMSTZRQCMLRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.58, ALogP 3.64, HBA 6, HBD 2, PSA 72.36, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZWMRQEFOMAIONS-LSRCTDHMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1604.89
Compound (SMILES): COc1ccc(OC)c(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIKey: MTCFRUCNMWCOMS-RCCKNPSSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.52, ALogP 3.19, HBA 6, HBD 1, PSA 111.29, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3Cl)cccc21
InChIKey: ZQCBFXXNIMDVLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 4236 nM (pChEMBL 5.369999885559082)
Descriptors: MW 484.02, ALogP 4.29, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)C(C)C
InChIKey: ZTYHIBVAHSWEEK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.62, HBA 7, HBD 2, PSA 96.81, QED 0.45
Compound (SMILES): COc1ncc(-c2cccc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: FOCQLYDPBHECTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.37, ALogP 1.37, HBA 5, HBD 2, PSA 97.39, QED 0.88
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)c(C(N)=O)n1N
InChIKey: FNNWNXFWBPLQIV-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 15295 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.41, ALogP 3.01, HBA 7, HBD 3, PSA 149.23, QED 0.32
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: LHQXPUBCLBHTOQ-NLLOFFCTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 584.21, ALogP 7.41, HBA 4, HBD 4, PSA 95.83, QED 0.1
Compound (SMILES): COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): O=C(Cc1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: KBBLFMBCCQYUGI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta(1 to 42) (unknown origin) aggregation by thioflavin-T fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 358.4, ALogP 3.01, HBA 4, HBD 2, PSA 79.78, QED 0.59
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Cc4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: VMEMGIBLYWCIPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured at 30 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.47, ALogP 3.36, HBA 6, HBD 2, PSA 98.3, QED 0.46
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1
InChIKey: NLJFSVIZSWAERX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD3 BD1/BD2 Y348A mutant (1 to 435 residues) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.55, ALogP 4.33, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(CCCN)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YKDUUWMPYBJPOG-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 2.83, HBA 6, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: CHCALBSIHBKKCQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 in presence of 2% HSA by biochemical assay
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.83, ALogP 1.37, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1cc2cc(Br)ccc2o1
InChIKey: RCCTVBYRYQRBBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped- flow CO2 hydration assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 493.36, ALogP 5.1, HBA 6, HBD 3, PSA 113.33, QED 0.36
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: HJAFXSPXDBZARE-GGJGGFGGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 593.95, ALogP 6.55, HBA 3, HBD 3, PSA 72.69, QED 0.25
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: WDLHNOKAVCEXRE-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09326
Assay: Inhibition of rat recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 553.51, ALogP 5.9, HBA 5, HBD 2, PSA 92.79, QED 0.25
Compound (SMILES): O=C(NO)C1CCN(CC(O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate in preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN(C)CC2
InChIKey: RZLXOEIALAVGKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.46, ALogP 4.22, HBA 7, HBD 3, PSA 105.4, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: CLAAZMXUBMWYHD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 441.53, ALogP 4.06, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1
InChIKey: ISSPYIQTARKDDG-RRXSNJIPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.55, ALogP 6.09, HBA 4, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)CCc4ccccc4)cc3oc2=O)c1
InChIKey: SOPXALUNLXHQBT-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 534.63, ALogP 5.32, HBA 6, HBD 3, PSA 125.71, QED 0.24
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(Cl)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: DBNDRMANPSPBJX-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.05, ALogP 4.57, HBA 7, HBD 3, PSA 149.23, QED 0.22
Compound (SMILES): NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QKAUODHATQOXIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.66, ALogP 4.22, HBA 5, HBD 2, PSA 81.91, QED 0.57
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@H](O)[C@@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-MVTSDCAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25