lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKAQPLPTEMRXQC-CQZYUETHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine human MOR expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1295.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCNCC3)nc12
InChIKey: SQHSDIUUVPLPDO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 addition and measured after 20 hrs by alphaLISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UJZNKWHHQIIKBC-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.65, ALogP 4.01, HBA 6, HBD 0, PSA 56.75, QED 0.43
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JNLSRHMNMMIQOM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to His-tagged recombinant human HDAC8 by SPR assay
Measurement: Kd = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-WMZOPIPTSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 addition and measured after 20 hrs by alphaLISA
Measurement: IC50 > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NQJCDDPQQXUUFZ-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2cncn2C(C)C)n1
InChIKey: FDGHCHUHLVBKLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.39, ALogP 2.52, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)n1
InChIKey: YJUANBRSJHPDHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST-tagged human FGFR4 cytoplasmic domain (460-802 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.75, ALogP 2.88, HBA 11, HBD 3, PSA 127.85, QED 0.33
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IFSRJMZEFUIGLT-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 649.63, ALogP 7.57, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KGOBQPRGWBIPOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1105.5
Compound (SMILES): N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: ZJIPUHBJFPJUGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in mouse BAF3 cells assessed as antiproliferative activity by cell-based assay
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.42, ALogP 2.34, HBA 6, HBD 1, PSA 103.39, QED 0.74
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOPGEUVVFSVDCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1185.57
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OSRSLXKXTGQYBB-RQGJNHQESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 2.44, HBA 6, HBD 4, PSA 120.58, QED 0.43
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RRTQSEOTMDLATK-PZBSVLGOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 2 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 791.96, ALogP -1.02, HBA 9, HBD 14, PSA 345.33, QED 0.03
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1162.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: GOKOILBJPWVKQU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIKey: ULVBVRHTPUIWJF-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cn[nH]c4)cc3)CCCCC2)cc1
InChIKey: CWMHAEARRTUTJU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.47, ALogP 4.04, HBA 4, HBD 4, PSA 107.11, QED 0.38
Compound (SMILES): FC(F)(F)CC1CN2CCNCc3cccc1c32
InChIKey: RJTYUQILGKNDIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 256.27, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)c12
InChIKey: OWAGRTBSGRSEOG-NHCYSSNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 350.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.64, QED 0.79
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12
InChIKey: HMUYSTSHIXJVRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynB using His-tagged Rb truncated protein as substrate incubated for 30 mins in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn([C@H]4CC[C@@](C)(O)CC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: DVAPZHWLOXXNFN-CNFHUIMDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 I (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.58, ALogP 4.61, HBA 6, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIKey: GXTJETQFYHZHNB-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: BCL6 protein degradation in SU-DHL-4 cells
Measurement: AC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.99, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: LMSWVJGSEXBYNG-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Inhibition of CBR1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PCSKFQHKWWNIKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 524.03, ALogP 4.12, HBA 7, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCC3)c12
InChIKey: WFOYYCHNXIBNJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 2.22, HBA 2, HBD 2, PSA 61.54, QED 0.77
Compound (SMILES): CCCCCC(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: VJOKJQWLVBLRPZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.35, ALogP 5.05, HBA 4, HBD 2, PSA 79.53, QED 0.51
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1
InChIKey: KEHIQDJENNRLHR-RRPUWOKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human MOR measured after 120 mins by scintillation counting analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.62, ALogP 1.63, HBA 7, HBD 3, PSA 133.64, QED 0.43
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CCCC[C@H]3C)c12
InChIKey: ISZNDMVFJQJILW-SCZZXKLOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.33, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTZJQYISEKJEPR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addition and measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.36, ALogP 4.06, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C
InChIKey: JKCSODVERGVDLT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Mus musculus
UniProt: O88508
Assay: Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 5 uM using 30-mer duplex DNA (22 AT bp) as substrate preincubated for 30 mins followed by enzyme addition by fluorescence polarization assay (Rvb = 0.4 +/- 0.1 uM)
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 4.2, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: ACBPWSNWSZTILP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)OCC1CCNCC1
InChIKey: HLWLKLSVJQAUNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin) expressed in HEK293 cells coexpressing EA tagged beta-arrestin2 assessed as inhibition of carbachol-induced beta-arrestin2 recruitment preincubated for 30 mins followed by carbachol addition and measured after 90 mins by PathHunter assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1
InChIKey: RJTDRNOTQRMDCY-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 cells assessed as reduction in CAMK1D autophosphorylation measured after 4 hrs by Western blot analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.56, ALogP 2.85, HBA 8, HBD 3, PSA 157.74, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UZFAJZFVDWTHKZ-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 968.13, ALogP -2.68, HBA 12, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIKey: DKPKTCLHWHWWML-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addition and measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 376.48, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UHZMCBKFZIOFLI-DVNJHFJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: TYNJYIOCKJBQLY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of tracer red binding to human ERG expressed in HEK293 cell membranes measured after 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 438.96, ALogP 3.52, HBA 6, HBD 2, PSA 83.3, QED 0.65
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as EPO signalling in CD34+ cells by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: JUPJHVDBZIVSFN-ALTRSKMRSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as substrate preincubated for 15 mins followed by enzyme addition by fluorescence assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 473.3, ALogP -2.31, HBA 12, HBD 6, PSA 226.42, QED 0.15
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-HXUWFJFHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human HCC366 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: VHGGVTVFPZUWCU-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to RORbeta (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 658.64, ALogP 5.79, HBA 9, HBD 2, PSA 144.51, QED 0.23
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12
InChIKey: CSFVNWLUHMFCDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 1.9, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: OUCUNVKXSOPBBS-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human wild type partial length TAK1 (1 to 303 residues) expressed in mammalian expression system
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.47, ALogP 2.53, HBA 8, HBD 4, PSA 116.47, QED 0.45
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: UHGQXGAUHHFUOQ-INIZCTEOSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.62, ALogP 6.5, HBA 5, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.55, ALogP 4.43, HBA 6, HBD 2, PSA 95.63, QED 0.41
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: WMIVISJOMKDPGX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-Methylspiperone from dopamine D3 receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: KTHFYGORXCBACY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by IonWorks barracuda patch clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.52, ALogP 5.13, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKAQPLPTEMRXQC-CQZYUETHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1295.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCNCC3)nc12
InChIKey: SQHSDIUUVPLPDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JNLSRHMNMMIQOM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addition and measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-WMZOPIPTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NQJCDDPQQXUUFZ-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IFSRJMZEFUIGLT-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 649.63, ALogP 7.57, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KGOBQPRGWBIPOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced IP1 accumulation at 37 degree C pre-incubated for 30 mins followed by carbachol addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1105.5
Compound (SMILES): N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: ZJIPUHBJFPJUGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) expressed in mouse BAF3 cells assessed as antiproliferative activity by cell-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.42, ALogP 2.34, HBA 6, HBD 1, PSA 103.39, QED 0.74
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOPGEUVVFSVDCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced IP1 accumulation at 37 degree C pre-incubated for 30 mins followed by carbachol addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1185.57
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OSRSLXKXTGQYBB-RQGJNHQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 3629 nM (pChEMBL 5.440000057220459)
Descriptors: MW 491.58, ALogP 2.44, HBA 6, HBD 4, PSA 120.58, QED 0.43
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1162.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: GOKOILBJPWVKQU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12
InChIKey: HMUYSTSHIXJVRO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn([C@H]4CC[C@@](C)(O)CC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: DVAPZHWLOXXNFN-CNFHUIMDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 II (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.58, ALogP 4.61, HBA 6, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PCSKFQHKWWNIKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in presence of NADPH by fluorescence assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 524.03, ALogP 4.12, HBA 7, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1
InChIKey: KEHIQDJENNRLHR-RRPUWOKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.62, ALogP 1.63, HBA 7, HBD 3, PSA 133.64, QED 0.43
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C
InChIKey: JKCSODVERGVDLT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Mus musculus
UniProt: O88508
Assay: Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 15 uM using 30-mer duplex DNA (22 AT bp) as substrate preincubated for 30 mins followed by enzyme addition by fluorescence polarization assay (Rvb = 0.4 +/- 0.1 uM)
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 4.2, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1
InChIKey: RJTDRNOTQRMDCY-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2M8
Assay: Inhibition of human CAMK1B using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.56, ALogP 2.85, HBA 8, HBD 3, PSA 157.74, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UZFAJZFVDWTHKZ-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 968.13, ALogP -2.68, HBA 12, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: TYNJYIOCKJBQLY-FQEVSTJZSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.96, ALogP 3.52, HBA 6, HBD 2, PSA 83.3, QED 0.65
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-HXUWFJFHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human HCC417 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: OUCUNVKXSOPBBS-OAHLLOKOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit (unknown origin) by functional based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.47, ALogP 2.53, HBA 8, HBD 4, PSA 116.47, QED 0.45
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: UHGQXGAUHHFUOQ-INIZCTEOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 586.62, ALogP 6.5, HBA 5, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.55, ALogP 4.43, HBA 6, HBD 2, PSA 95.63, QED 0.41
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: WMIVISJOMKDPGX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-Methylspiperone from human dopamine D4 receptor expressed in stable HEK cells incubated for 90 mins by microbeta counting method
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-WMZOPIPTSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human whole blood assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NQJCDDPQQXUUFZ-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected sf9 insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KGOBQPRGWBIPOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced IP1 accumulation at 22 degree C pre-incubated for 180 mins followed by carbachol addition and further incubated at 37 degree C for 90 mins by HTRF assay
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1105.5
Compound (SMILES): N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: ZJIPUHBJFPJUGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 386.42, ALogP 2.34, HBA 6, HBD 1, PSA 103.39, QED 0.74
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOPGEUVVFSVDCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced IP1 accumulation at 22 degree C pre-incubated for 180 mins followed by carbachol addition and further incubated at 37 degree C for 90 mins by HTRF assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1185.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RRTQSEOTMDLATK-PZBSVLGOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human Y5 receptor expressed in human HEC1B cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 791.96, ALogP -1.02, HBA 9, HBD 14, PSA 345.33, QED 0.03
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1162.83
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12
InChIKey: HMUYSTSHIXJVRO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn([C@H]4CC[C@@](C)(O)CC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: DVAPZHWLOXXNFN-CNFHUIMDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch S8 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 4.61, HBA 6, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PCSKFQHKWWNIKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer binding based assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.03, ALogP 4.12, HBA 7, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1
InChIKey: KEHIQDJENNRLHR-RRPUWOKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of DAMGO-induced increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.62, ALogP 1.63, HBA 7, HBD 3, PSA 133.64, QED 0.43
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46