lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: YYFKCWRLNKAMER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 185.35 nM (pChEMBL 6.730000019073486)
Descriptors: MW 785.86, ALogP 4.64, HBA 10, HBD 5, PSA 200.8, QED 0.07
Compound (SMILES): Cc1ccc(CNC(=O)CNC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: IBZJRTWECIUZCR-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.04, ALogP 0.65, HBA 5, HBD 5, PSA 145.5, QED 0.25
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)CC1
InChIKey: IYHAFDTVTFIRDG-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 472.63, ALogP 4.43, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(F)c(C(=O)N4CCCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: GOOLDIOOXUGVOE-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.58, ALogP 3.9, HBA 7, HBD 3, PSA 113.24, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: ZMPIZDJGWNPIND-RBAJLJJXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 790.96, ALogP 3.17, HBA 8, HBD 6, PSA 192.19, QED 0.08
Compound (SMILES): C#Cc1cnc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)nc1
InChIKey: HRIHGRFITDOZEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.35, ALogP 1.57, HBA 7, HBD 1, PSA 95.4, QED 0.53
Compound (SMILES): Cc1ccc(OCC2CCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: VEPLCSMTMSGOTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.51, ALogP 6.02, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3cccc4ccccc34)nc(Nc3ccccc3)n2)cc1
InChIKey: PKVRLSWDFBFXCJ-OGLMXYFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.58, ALogP 4.61, HBA 9, HBD 4, PSA 147.28, QED 0.17
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cn1
InChIKey: VCCXEPWMFOKGSQ-BVLBHDCQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.74, ALogP 6.01, HBA 8, HBD 1, PSA 114.47, QED 0.35
Compound (SMILES): CC#CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FEZMSVVCQAGCSK-YRGUDCOPSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS by isothermal titration calorimetry assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.44, ALogP -1.84, HBA 11, HBD 5, PSA 185.87, QED 0.3
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCCCC4)cc1c23
InChIKey: KNPJYIRAQOAJDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 386.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.43, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: LEOCNIZCHQOMFL-RXFWQSSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 using Z-Phe-Arg-AMC as substrate incubated for 30 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.44, ALogP 6.5, HBA 3, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCN2CCN(c3ccccc3)CC2)CC1
InChIKey: DYKARFTYXCIJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.55, ALogP 2.66, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ncc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: ZEUPIZNEEJEXDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): O=C1CCC(C(=O)Nc2nc3cc(Oc4ccc(F)c(NC(=O)Cc5cccc(OC(F)(F)F)c5)c4)c(F)cc3s2)CC1
InChIKey: NIZWHQGYHCRLLE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.57, ALogP 7.14, HBA 7, HBD 2, PSA 106.62, QED 0.2
Compound (SMILES): CN1C(=O)N(N(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: ODSQRFXJDNSJGR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 665.63, ALogP 8.8, HBA 4, HBD 0, PSA 53.09, QED 0.18
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: JWXAEBWTZFPHAP-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.53, ALogP 0.77, HBA 5, HBD 3, PSA 124.68, QED 0.44
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C(F)(F)F)c2C1=O
InChIKey: YISPEWWJGFBTMD-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.48, ALogP 3.64, HBA 6, HBD 2, PSA 105.62, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5)CC4)cc1c23
InChIKey: KCIUUTLUKCRPAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.58, ALogP 5.43, HBA 5, HBD 0, PSA 45.67, QED 0.3
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)c(c1)N3
InChIKey: XIAGGOHGBXOGNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 70396.7 nM (pChEMBL 4.150000095367432)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CC(C(=O)O)C4)cc3)=NO2)cc1C#N
InChIKey: GAAJMSRKSPKQBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.48, ALogP 3.73, HBA 6, HBD 1, PSA 95.15, QED 0.73
Compound (SMILES): Fc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: GYFKAUWQVHEBQR-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 269.28, ALogP 3.19, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): Cc1cc(Nc2nc(Cl)nc3[nH]ncc23)n[nH]1
InChIKey: RMSBZAQRXXIXQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 5937.1 nM (pChEMBL 5.230000019073486)
Descriptors: MW 249.66, ALogP 1.78, HBA 5, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1ccccc1[N+](=O)[O-]
InChIKey: RHDQNEMKKDKLCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressing in human HEK293 cell membranes in presence of light-activated compounds by radioligand based competition binding assay
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 411.41, ALogP 3.42, HBA 7, HBD 1, PSA 112.7, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCN(C(=O)c4ccccc4)CC3)CC2)cc1
InChIKey: HOCOYMYTCFJGMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.57, ALogP 2.67, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): CCN(CC)CCN1Cc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChIKey: GKTNIBQDODXGKX-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) preincubated for 20 mins followed 33P ATP addition and measured after 120 min by hotspot assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 457.37, ALogP 3.88, HBA 3, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WSLSYHQEXCFTLS-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 508.6, ALogP 2.42, HBA 8, HBD 2, PSA 139.76, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nc(Cc3ccccc3)n[nH]2)COc2ccc(C#CC3CC3)cc21
InChIKey: QDIMLDKKJUQINI-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) residues by 33P-radiolabeled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.49, ALogP 2.31, HBA 5, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccccc3)cc2O1
InChIKey: GXXXIAPLVRAYHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.32, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): CC(C1CC1)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: IOYOYBUKTDFRPO-LLJXTTFASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 > 37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 306.45, ALogP 2.16, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@H]1CN(CC3CCOCC3)C[C@@H]12
InChIKey: JTNPZSRQQTYVNX-WMZOPIPTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.27, HBA 6, HBD 0, PSA 52.41, QED 0.84
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZKLRFRPPUKNLFC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 670.86, ALogP 5.27, HBA 9, HBD 4, PSA 148.48, QED 0.08
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: XPBFTWFZESHABV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 427.38, ALogP 7.85, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: JYIRWTZMMGLPFI-HMZLUZKYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 648.68, ALogP 0.95, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)NCC(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CWYBOVRJKFYLKP-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.37, ALogP 0.95, HBA 5, HBD 5, PSA 154.6, QED 0.21
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1
InChIKey: QAIGJUZIFQYNEX-LJAQVGFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.55, ALogP 3.78, HBA 5, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCF)cc2)CC1
InChIKey: YYTJQRZKLRNALS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.52, ALogP 3.77, HBA 4, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIKey: AOXAJUYXNFGURN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1007.51
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#CCCO)ccc21)c1ccccc1
InChIKey: QIWVYHQHGLFDEO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.35, ALogP 0.81, HBA 5, HBD 3, PSA 104.19, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(C)cc1N1CCN(CC)CC1
InChIKey: AMFNKKKDLNYFAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 650.61, ALogP 6.65, HBA 8, HBD 1, PSA 88.93, QED 0.2
Compound (SMILES): CCOc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: SXLQWSOPHQGLLI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.47, ALogP 2.29, HBA 8, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1OC
InChIKey: SIUIAKIEYVIHIL-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.53, ALogP 1.82, HBA 10, HBD 4, PSA 163.19, QED 0.28
Compound (SMILES): CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: GQBMFAFMTZCQTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.43, ALogP 5.22, HBA 7, HBD 2, PSA 60.5, QED 0.48
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(Cl)cc4)nn3)cc2)C1
InChIKey: OADXQPSKHJSKHN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.85, ALogP 3.19, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: DKPUPJUELCIYFX-IPVUVHESSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 957.15, ALogP 6.43, HBA 14, HBD 4, PSA 225.98, QED 0.07
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: XIMQZVJWQNYTNN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 796.83, ALogP 0.85, HBA 13, HBD 6, PSA 257.1, QED 0.04
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc1c23
InChIKey: FWFGUHAZBPFLKM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.44, ALogP 6.34, HBA 5, HBD 0, PSA 45.67, QED 0.25
Compound (SMILES): N#Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VQYOHNOWKLBJKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.58, ALogP 3.45, HBA 7, HBD 1, PSA 118.84, QED 0.32
Compound (SMILES): FC(F)(F)Oc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1
InChIKey: PHIVTHZDRRRWRB-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.42, ALogP 4.41, HBA 5, HBD 0, PSA 39, QED 0.61
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)N2CCOCC2)c2ccccc21)NO
InChIKey: VNQMMWCCJWFIBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.45, ALogP 2.57, HBA 5, HBD 2, PSA 83.8, QED 0.42
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: DOIXIVNPHLJHFY-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.37, ALogP 2.11, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)Cc1cc(F)c(F)c(F)c1F
InChIKey: VNNLYUYNDNJOFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 370.35, ALogP 3.77, HBA 3, HBD 2, PSA 52.57, QED 0.27
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cc(Cl)cc(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: QBRCKLGRKPLKLF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.38, ALogP 5.74, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): O=C(CNc1ccc(Br)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: MOXUKECVDLFPIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 625.41, ALogP 7.25, HBA 8, HBD 3, PSA 114.2, QED 0.16
Compound (SMILES): C=CCC1(S(=O)(=O)N2CCc3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: KRIHFEABRBYNSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 616.79, ALogP 3.54, HBA 7, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)N(CC(O)CCl)C1c1ccccc1
InChIKey: QQNIMTNTRJLZON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 391.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.9, ALogP 2.52, HBA 4, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccccc4)CC3)c2)c1
InChIKey: GKHDVYYMZFVABP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 5.96, HBA 6, HBD 1, PSA 75.52, QED 0.29
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: BVNIRYKOOCEIKH-DEUJINQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 610.72, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3CN)C2=O)n1
InChIKey: NZWZWDKHYUREIF-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Biochemical Enzyme Assay: HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well plates, and contained 0.5 nM human full-length recombinant HPK1, 3 μM phosphoacceptor peptide, 5FAM-AKRRRLSSLRA-COOH (CPC Scientific, Sunnyvale, Calif.), test compound (11-dose 3-fold serial dilutions, 2% DMSO final) or DMSO only, 0.002% Tween-20, 1 mM DTT and 2.5 mM MgCl2 in 50 mM MOPS (3-(N-morpholino)propanesulfonic acid), pH 7.8, buffer and were initiated by addition of 75 μM ATP, following a 20-min preincubation. The reactions were conducted for 60 min at 37° C., stopped by the addition of 50 μL of 0.015 M EDTA, pH 8, and the extent of reactions (15-20% conversion with no inhibitor) was determined after electrophoretic separation of the fluorescently labeled peptide substrate and phosphorylated product on an LabChip EZ Reader II (PerkinElmer, Inc., Waltham, Mass.).Inhibition of HPK1 was also measured using the fluorescence based chelation-enhanced fluorescence (CHEF) method (1), using a proprietary fluorescent peptide substrate, in which a cysteine residue is alkylated with a sulfonamido-oxine based derivative to afford an amino acid termed C-Sox (CSx). The assay was conducted similarly as described for the MSA method above, but using 3 μM Ac-[CSx]HSLPRFNR-amide peptide substrate (also known as AQT0178 when purchased from AssayQuant Technologies Inc., Hopkinton, Mass.) and 45 μM ATP. Initial reaction velocities were determined by following the peptide fluorescence (λex=360 nm, λem=500 nm) at 30° C. for 15 min in a Tecan M1000 plate reader (Tecan Group Ltd., Männedorf, Zürich, Switzerland). The inhibition constant (Ki) values were calculated by fitting the % conversion based (MSA method) or fluorescence based initial velocities (CHEF method) to the Morrison equation (2) for tight-binding competitive inhibition using non-linear regression method and an experimentally measured ATP Km (29 μM by MSA and 19 μM by CHEF, respectively). The inhibitors were shown to be ATP-competitive from kinetic and crystallographic studies. HPK1 protein was produced in-house and preactivated by autophosphorylation of enzyme with MgATP as described in the section Production of recombinant autophosphorylated full-length HPK1.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 432.53, ALogP 2.92, HBA 8, HBD 1, PSA 106.06, QED 0.66
Compound (SMILES): CO[C@H]1OC(=O)[C@@]2(CC(=O)c3cc(O)ccc3O)C[C@@H]3[C@@H](C/C=C(\CC(=O)c4cc(O)ccc4O)C(=O)O)C(C=O)=CO[C@@H]3[C@@]12C
InChIKey: KIJOMZNSCFYRJG-AOQGIACQSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) by lanthascreen eu kinase activity assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 636.61, ALogP 3.4, HBA 12, HBD 5, PSA 214.19, QED 0.08
Compound (SMILES): CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: RGDMPYQLUAWJDV-CJEFFJQMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 572.63, ALogP 1.69, HBA 6, HBD 3, PSA 133.91, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(Cl)c1
InChIKey: NJYZVVCACZVMRL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 345.79, ALogP 4.89, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)(F)C1
InChIKey: BZERBBHQRWKZER-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbound concentration using kynurenine/tryptophan as substrate preincubated with compound for 15 mins followed by incubation with IFNgamma/LPS for 18 hrs by LC/MS/MS analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.41, ALogP 5.7, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccccc1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PQYPBOWQWFVVJD-AXJZPPOTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 540.62, ALogP 1.67, HBA 7, HBD 7, PSA 187, QED 0.16
Compound (SMILES): CC(C)C(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: QXRCZGTZEWEMCZ-KURKYZTESA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 477.62, ALogP 2.29, HBA 8, HBD 2, PSA 106.17, QED 0.59
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 325.32, ALogP 1.07, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): Fc1ccc(F)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: ZZBCCRRRODXGDA-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.53, ALogP 4.36, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1
InChIKey: DGODHYWQAXDKTG-FZNQNYSPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.45, ALogP 3.45, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QQZSRHQZWOITQR-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 461.57, ALogP 4.37, HBA 6, HBD 2, PSA 88.29, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: FPOLHIZQTIKNGP-PQSFEVJCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 595.14, ALogP 2.88, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): Cc1nnc(SC(=O)c2ccc3[nH]ccc3c2)s1
InChIKey: JFOLUTQVYFADSS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2cccc(I)c2)CC1
InChIKey: MBEWUXLAMZQTOS-IRXDYDNUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.3, ALogP 2.36, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCNCC3)cc2)cc2c1ccc(=O)n2C(CC)CC
InChIKey: AHMXPJGSPYKKKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 581.76, ALogP 5.32, HBA 6, HBD 3, PSA 99.23, QED 0.24
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc(F)cc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: BGHIBWGTCUJLRC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 424.49, ALogP 4.91, HBA 3, HBD 0, PSA 36.69, QED 0.54
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC(F)(F)F)C1
InChIKey: OJAZQFYFIVPIPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.33, ALogP 1.31, HBA 5, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: UTNBRMLHCJBFFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 393.51, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCC(=O)NO
InChIKey: WLPIGGPBGBVLAI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 456.49, ALogP 3.75, HBA 5, HBD 2, PSA 96.67, QED 0.27
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl
InChIKey: RQFYFNAGNBUGFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.79, ALogP 2.42, HBA 7, HBD 1, PSA 95.07, QED 0.65
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C#N)cc1
InChIKey: IRDNXTRKLOCKPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.45, ALogP 5.3, HBA 5, HBD 1, PSA 83.18, QED 0.43
Compound (SMILES): O=C(/C=C/C1CCN(Cc2cccc3ccccc23)CC1)NO
InChIKey: SRFTXZNZUQKTSF-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.4, ALogP 3.11, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: TYQCNIGSFMZAAF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 450.55, ALogP 5.49, HBA 4, HBD 2, PSA 61.8, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RRALFQLGJKZGBF-ZAGFFSAWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 4067.52
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@H](C1CC1)CCO2
InChIKey: YYUZEYWEXPZHOG-INIZCTEOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(Cl)cccc2C1=O
InChIKey: HEBMHCMWFKUFMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.89, ALogP 3.28, HBA 6, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3ccccc3)cc2C1=O
InChIKey: DRZFMIOMDPCEKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.57, ALogP 4.02, HBA 6, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)cc1NC1CCOCC1
InChIKey: SARPTDQIBWRNNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 551.74, ALogP 3.3, HBA 9, HBD 3, PSA 108.22, QED 0.43
Compound (SMILES): CCc1cc2ncc(CN3CC(Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: YEEMANFJIXWISV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.46, ALogP 1.54, HBA 6, HBD 3, PSA 103.01, QED 0.59
Compound (SMILES): C[C@H]1[C@@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: QPJYAXKFQRBVOU-JOYOIKCWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cn1ccnc1SCC1CCC(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: WQTXMYKTSATUOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.55, ALogP 3.48, HBA 6, HBD 0, PSA 61.19, QED 0.73
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1
InChIKey: LEAPEVPOKKKURT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 296.35, ALogP 3.18, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: RCXGYDPPYKVDAP-SALLFFCHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 678.4, ALogP -0.39, HBA 18, HBD 5, PSA 289.19, QED 0.17