lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3sc4c(-c5cccs5)ncnc4c3C)cnc2OC)c1
InChIKey: LFEXOPJYDVGKEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.68, ALogP 4.96, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-QRQLOZEOSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(F)c3Cl)ccc2O1
InChIKey: IWZWRXVWKFKKJG-INIZCTEOSA-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 543.92, ALogP 5.99, HBA 4, HBD 1, PSA 83.91, QED 0.39
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-ad cells assessed as reduction in cell proliferation incubated for 6 days by d CellTiter Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(Cl)cc32)cc1
InChIKey: JNLOBRPTWNLUDP-UHFFFAOYSA-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.87, ALogP 4.28, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIKey: NZLNNIUTJOYBMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in pooled human liver microsomes using (S)-(+)-mephenytoin as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.13
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)cccc2N1Cc1ccccc1
InChIKey: FMHXVPVWIUUUBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using ATC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.47, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(=O)c1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: IXUXTXINOMLXBT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant full length human N-terminal 6His-tagged PHD3 expressed Escherichia coli using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.31, ALogP 2.71, HBA 6, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1
InChIKey: CHZUNXJHDDAQCN-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(=O)Nc4ccc(Br)cn4)cc32)cc1
InChIKey: IJBHQQMTDZNJTA-UHFFFAOYSA-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 547.43, ALogP 6.02, HBA 6, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
InChIKey: UNCLUWWJNQDLPU-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 414.9, ALogP 3.87, HBA 6, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): CCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: WPXMCQSKYJYGHB-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 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.42, ALogP 0.99, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: RXYVCWSLLHGPOI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.53, ALogP 4.49, HBA 7, HBD 1, PSA 124.2, QED 0.31
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BXNMTJSTNGIVGO-BWFPXXJBSA-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 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 832.97, ALogP -1.37, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: CUJZFENGTCXFNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 100.12, QED 0.34
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccn1
InChIKey: VNTLEGVQLWKYEU-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.55, ALogP 4.93, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccccc2)o1
InChIKey: IWIFXDFISVKDAT-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 305.34, ALogP 3.02, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): COc1cccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c1O
InChIKey: GOBRQURQCPYHCP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.38, ALogP 2.67, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-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 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5473 nM (pChEMBL 5.260000228881836)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: GAVRQMDMBSIEDN-IYBDPMFKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59
Compound (SMILES): CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: YVBRMUSUELCGNA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.51, ALogP 5.87, HBA 5, HBD 2, PSA 82.17, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: UNGSSINWOHDIOW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 307.35, ALogP 2.63, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): COc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: TUACWKVQJVFUTD-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 298.34, ALogP 1.95, HBA 4, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)C[C@@H]1O
InChIKey: SPAPFFDHWAASPX-MRRJBJDNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 552.41, ALogP 0.88, HBA 11, HBD 3, PSA 175.21, QED 0.26
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QSJAUBPARAVPRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells
Measurement: Ki = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 481.54, ALogP 3.84, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNLUEMMOFCPORO-DEOSSOPVSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 3, PSA 95.69, QED 0.26
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIKey: LSKAICRTMVFZOZ-FMDFGENTSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.53, ALogP 5.13, HBA 6, HBD 2, PSA 92.04, QED 0.26
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: VIQZVODLWNDRBM-JMPLCFMRSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 601.98, ALogP 7.02, HBA 4, HBD 1, PSA 83.91, QED 0.23
Compound (SMILES): CCCC(=O)NCCn1c(OCC)nc2ccc(OC)cc21
InChIKey: OTYNCFBIMOPRBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 305.38, ALogP 2.36, HBA 5, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): CC(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCNC(=N)N)N[C@@H](CCCN)C(=O)NCCN1CCN(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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OWNBWPUVRNMVOT-IRXHXNBUSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 931.16, ALogP -0.51, HBA 13, HBD 10, PSA 306.54, QED 0.04
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: QSNHBBRYLWUGKQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.43, ALogP 3.32, HBA 7, HBD 0, PSA 86.03, QED 0.6
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: QMCUOTZYJAWGFD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.55, ALogP 5.36, HBA 4, HBD 2, PSA 78.45, QED 0.51
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(O)nc(N4CCOCC4)n3)c1S2
InChIKey: YBKLBECNVUXSJN-UHFFFAOYSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2csc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: LIHGFLPDHFTNOG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.52, ALogP 6.99, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c(F)c1
InChIKey: ATAVZHJGKMSCBP-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.31, ALogP 3.11, HBA 7, HBD 2, PSA 144.25, QED 0.37
Compound (SMILES): Cl.Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIKey: XYFPAGOQZFSLFH-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by substrate addition and measured after 60 mins by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.53, HBA 4, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3cccc(Cl)c3)n2)C1
InChIKey: CGLRMVOGIUJFAA-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methyl coumarin as a substrate incubated for 45 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.01, ALogP 4.64, HBA 8, HBD 1, PSA 88.83, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: CLYMONPGUOMIQL-PLQXJYEYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human partial length PIK3CD (R108 to Q1044 residues) expressed in HEK293 cells by active site-directed competition binding based Kinomescan method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): CN1CC[C@H]2CN(c3cccc4c3C[C@H](CN(C)[C@H]3CCCc5cccnc53)NC4)C[C@H]21
InChIKey: CEHFZBBVTDMZDR-MRGHISEYSA-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 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)c(O)cc2oc1=O
InChIKey: FEWKQLPIXYESHB-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.25, ALogP 2.86, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CEAPZJWXJWNRMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 19080 nM (pChEMBL 4.71999979019165)
Descriptors: MW 460.56, ALogP 2.01, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3sc-2cc13
InChIKey: LCKGJTIWDFROIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.6, ALogP 4.47, HBA 8, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-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 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cn1
InChIKey: YTXYIJYKTPPNAA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.84, ALogP 5.43, HBA 7, HBD 2, PSA 80.55, QED 0.43
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccncc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: UYALXHDMGGCLAX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 478.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.78, QED 0.53
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1
InChIKey: DFGGDGDTSVXBMC-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.45, ALogP 3.37, HBA 7, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: XMRMMRMMIBPWNE-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 327.34, ALogP 1.98, HBA 4, HBD 2, PSA 93.89, QED 0.9
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: NKMQRLZTWIHHCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.45, ALogP 6.44, HBA 5, HBD 3, PSA 88.17, QED 0.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YTXPYXBASKYQMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 661.67, ALogP 2.91, HBA 11, HBD 1, PSA 140.89, QED 0.3
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)ccc1F
InChIKey: ZTFJRDNQDIZMAV-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of SLK (unknown origin) assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): O=C(O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncn2)c1
InChIKey: GCTNXTNPSNLYBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.47, ALogP 6.3, HBA 6, HBD 4, PSA 125.47, QED 0.21
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(C)CC2)n1
InChIKey: DFZKXFCZKLBBRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.02, ALogP 4.01, HBA 9, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnn3ccc-2nc13
InChIKey: FWPPYFMXRQXAML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.54, ALogP 2.21, HBA 10, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccncc3)cc2-c2cccs2)cc1
InChIKey: IDLILWOCMNGGJM-QRVIBDJDSA-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 = 789.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.52, ALogP 2.41, HBA 8, HBD 2, PSA 132.33, QED 0.34
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(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: MCPADUVGRBRSEA-DPGNPUJRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): C#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(C(=O)OC)c2)cc1
InChIKey: YWAKBNWCYOZOGG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 820.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.53, ALogP 6.01, HBA 6, HBD 0, PSA 74.97, QED 0.16
Compound (SMILES): Fc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: KRNIWFJLEHEGRG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.42, ALogP 6.25, HBA 6, HBD 2, PSA 62.73, QED 0.37
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(F)c3Cl)ccc2O1
InChIKey: FAGXMDPMHLPWTF-INIZCTEOSA-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 561.91, ALogP 6.13, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@@H](F)C3)cn2)c1
InChIKey: CPBXJSPVZIPJMX-IRXDYDNUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: MHGMKTVDZXADNH-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 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 439.48, ALogP 3.17, HBA 5, HBD 2, PSA 105.72, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)C[Se]c2ccccc2)cc1
InChIKey: BMFFFZXPNNWEAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.29
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WLJALOYLOJDZQW-BVSLBCMMSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1ccc(Cl)cc1O)CCC3
InChIKey: OYJAEYRVAJZLSF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.83, ALogP 3.62, HBA 5, HBD 2, PSA 67.15, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: UEDPOOKKDGHBEY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B (49 to 96 residues)/NS3 (2 to 184 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 3.87, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: UFCSFQQMMHEHHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 660.68, ALogP 2.78, HBA 11, HBD 1, PSA 134.9, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2Cl)C1
InChIKey: GJBNPTURVKFXRG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.06, ALogP 6.33, HBA 6, HBD 2, PSA 103.87, QED 0.26
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)cc3)ncnc12
InChIKey: WBOJNPOFWWQXBX-QGZVFWFLSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.41, ALogP 2.73, HBA 5, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: QRIQYJXARQJMMJ-BQAIUKQQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at Galphaq16-fused human APJ receptor expressed in CHO cells assessed as stimulation of Ca2+ mobilization incubated for 1 hr by Calcium 5-dye based fluorescence based assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 551.73, ALogP 4.72, HBA 7, HBD 2, PSA 97.72, QED 0.4
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: BBIVCWWQPMOKAC-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 637.09, ALogP 5.28, HBA 9, HBD 0, PSA 102.68, QED 0.28
Compound (SMILES): NC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: BWFNOCLZALFPLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.9, ALogP 4.96, HBA 7, HBD 3, PSA 91.99, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccc(Cl)cc3s2)cc1
InChIKey: KAYAQNNUWCPCKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.91, ALogP 2.33, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): COC(=O)C(Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccc(OC)cc1
InChIKey: QHZSAEVPTLNXTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.41, ALogP 1.18, HBA 7, HBD 2, PSA 124.79, QED 0.42
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: CKFVSFXLFRDJNT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using Ala-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.87, ALogP 5.24, HBA 3, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIKey: QEUHUJQIFXSYGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.46, ALogP 1.68, HBA 5, HBD 1, PSA 113.92, QED 0.7
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4OC)c(F)cc32)cs1
InChIKey: DSFZMDKHAONJTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.44, ALogP 4.48, HBA 6, HBD 2, PSA 68.18, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GXQBOOFNAQBFPW-YKQZZPSBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.61, ALogP 7.41, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cccc(Cl)c2)o1
InChIKey: LYHGWQGVYBHAFU-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C#N)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: LOJVVUQLHLHRMD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): O=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)nc1
InChIKey: PNXPEEGZEYRPOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.39, ALogP 6.69, HBA 5, HBD 1, PSA 79.46, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: WGGQBIQHDMIGMI-ORXGBHRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by FLIPR method
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 420.18, ALogP -2.37, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3nn(Cc4ncccc4F)nc3c2-c2ccncc2)c1
InChIKey: UDTYMQWVZMEAGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of L0058RED from adenosine A2A receptor (unknown origin) in Tag-lite labeled cells measured after 45 mins by fluorescence based HTRF assay
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 422.43, ALogP 3.59, HBA 8, HBD 1, PSA 119.19, QED 0.47
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: WWMFYZSREMVSJU-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 322.32, ALogP 1.84, HBA 4, HBD 2, PSA 108.45, QED 0.88
Compound (SMILES): [2H]C([2H])([2H])N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIKey: OTFWOWGRYVMGKI-DBHFXHLNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 451.98, ALogP 4.92, HBA 6, HBD 2, PSA 62.19, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: OOGVDPDFZSAWBN-OGIGCNPZSA-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 = 318.9 nM (pChEMBL 6.5)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: BVGJNPJMZYLNBE-RNCAPKPVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.72, ALogP 6.11, HBA 7, HBD 2, PSA 96.17, QED 0.3
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCO5)CO3)c2n1
InChIKey: MMZGPXHCPQQKFD-SRMJIJMDSA-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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 458.45, ALogP 1.34, HBA 10, HBD 2, PSA 117.08, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](NC(=O)CCCC(=O)N[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HMRCFYLIRXYMLL-DUSUIUHSSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP residues (157 to 165) replaced with monkey NTCP -mediated [3H]-TCA uptake expressed in human HepG2 cells
Measurement: IC50 = 8348 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1093.54
Compound (SMILES): COc1ccccc1N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1
InChIKey: DJQHXEVUPWVZGD-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.54, ALogP 3.82, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(CC(=O)NCC#N)Cc3ccccc3)cc2)cc1
InChIKey: KLPFREBKDQZLIS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.48, ALogP 3.64, HBA 4, HBD 1, PSA 82.43, QED 0.57
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccc(F)c1
InChIKey: FFKSIHLRCNTALR-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 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: KOPURAIBHTWXCN-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.54, ALogP 3.31, HBA 9, HBD 3, PSA 109.89, QED 0.4