lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: CCAKBASGLWLWPO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 842.83, ALogP 3.32, HBA 11, HBD 5, PSA 202.35, QED 0.1
Compound (SMILES): Cn1ccnc1Sc1ccc2c(c1)CCN(S(=O)(=O)c1ccc3c(c1)CCO3)C2
InChIKey: JQZXDQOQARRMCM-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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.55, ALogP 3.25, HBA 6, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): COc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: WPPGBVWZGMDXKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 256.22, ALogP 2.09, HBA 6, HBD 0, PSA 91.04, QED 0.4
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: KECCUIFLNBVYNL-NTUHNPAUSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.37, ALogP 5.26, HBA 3, HBD 1, PSA 63.33, QED 0.51
Compound (SMILES): S=c1nc(-c2ccc3[nH]cnc3c2)[nH][nH]1
InChIKey: BIVVWJSWBJJLLI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 217.26, ALogP 2.01, HBA 3, HBD 3, PSA 73.15, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KEKGLXKWMYJTES-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1134.43
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: LDDUQMRGLDFGEB-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.45, ALogP 6.46, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): Cc1cccc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: SGOHDXJRSVZVBK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 405.45, ALogP 4.27, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC(C)C)nc3ccccc32)cc1
InChIKey: PSKZTPNIMYJTDN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 561.75, ALogP 7.12, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): Cn1ncc(-c2cc([C@@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: RXOUGZIIVASWRH-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.57, ALogP 4.39, HBA 8, HBD 2, PSA 122.61, QED 0.39
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCOCC4)c(O)c3)ccc21
InChIKey: GMGHYXPXMAUZFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Human AChE by Ellman's method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.5, ALogP 4.21, HBA 6, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: UHOTUSHGWTWEAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 375.52, ALogP 4.39, HBA 4, HBD 0, PSA 28.07, QED 0.73
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NNCC)cc1)C(=O)c1ccccc1
InChIKey: YUFUQGVGQVLYSU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.47, ALogP 3.38, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2)c1
InChIKey: XGLXQYSUNAPXDT-HJEOPMBSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3ccnc4ncsc34)n[nH]2)C1
InChIKey: QJPCSXJZJDSYHW-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 414.49, ALogP 3.44, HBA 7, HBD 3, PSA 121.89, QED 0.59
Compound (SMILES): CCc1cc(N2CCOCC2)c2cc1Nc1ncc(Cl)c(n1)-c1cn(S(=O)(=O)CC)c3cc(ccc13)OCCCCCCO2
InChIKey: NAGBHQBJWXBUED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 640.21, ALogP 6.42, HBA 10, HBD 1, PSA 107.81, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PRXXXHCKGRNFLJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 611.7, ALogP 4.84, HBA 11, HBD 3, PSA 135.89, QED 0.12
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\[C@@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-OKFCBPFISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 25.92 nM (pChEMBL 7.590000152587891)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: ICSXEIGDNSDUPH-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.53, ALogP 3.18, HBA 9, HBD 0, PSA 89.27, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CN(C2CCc3cccc(F)c32)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: REVJNSVNICWODC-DEWJTGPOSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of PRC2 complex of EZH2-EED-SUZ12 (unknown origin) using human nucleosome as substrate incubated for 70 mins in presence of [3H]SAM
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.66, ALogP 2.92, HBA 5, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: WMCQTFNRVRZVSG-MLPLAHBKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 930.12, ALogP 6.59, HBA 15, HBD 3, PSA 206.11, QED 0.07
Compound (SMILES): Cc1nc2ccc(-c3ccnc4[nH]c(C5CCN(CC(=O)N(C)C)CC5)cc34)cc2n1C(C)C
InChIKey: AHFARWUGWOGTLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.61, ALogP 4.74, HBA 5, HBD 1, PSA 70.05, QED 0.47
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cscn2)CC1
InChIKey: LULODKRMXMSYDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 2.24, HBA 7, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1
InChIKey: USMGBVAZFLNTGC-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.63, ALogP 5.38, HBA 7, HBD 2, PSA 116.76, QED 0.31
Compound (SMILES): O=C(C1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1)N1CCN(c2ccccc2)CC1
InChIKey: BPTBUHZVIHZHRV-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 466.59, ALogP 3.96, HBA 6, HBD 0, PSA 56.98, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCC2)c1ccc(C(=O)O)cc1
InChIKey: UFWXTNXFYIFXLF-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.54, ALogP 5.35, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: QGDXZJBGCQOZLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 401.43, ALogP 4.27, HBA 7, HBD 2, PSA 105.08, QED 0.5
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: JFIODQVJUOZGOV-DPIFWWNASA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 686.43, ALogP -1.93, HBA 20, HBD 6, PSA 318.65, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccc(cc2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: GSJMOWWRDXBJNA-QVKFSNMJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1347.68
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: AJYWAQNMQLIZQD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 446.02, ALogP 3.54, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NC(=O)C(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: IAVZRRQYYCCWBQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 602.63, ALogP 7.12, HBA 7, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(Cl)c(Cl)c3)ccc12
InChIKey: PFDKVPXBFOSSBP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human PLA2G2A
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 329.19, ALogP 4.75, HBA 2, HBD 1, PSA 37.27, QED 0.54
Compound (SMILES): Cc1cnccc1-c1[nH]c2ccc(C3CCNCC3)cc2c1C(C)C
InChIKey: YSFYNIYROSTAMV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 8794 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MPOBSHNWEIVNQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.34, ALogP 4.28, HBA 5, HBD 2, PSA 96.74, QED 0.43
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2nnc(-c3ccccc3)s2)cc1)NO
InChIKey: NXYRQQOKODFMOD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 4.71, HBA 6, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C(C)(C)O)cnc21
InChIKey: QHCDMISXSDBVBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.4, ALogP 1.65, HBA 7, HBD 4, PSA 140.28, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: DNHPSTANIRLJAO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 312.37, ALogP 0.76, HBA 5, HBD 2, PSA 99.86, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-IWEFOYFVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of C-terminal His-tagged Human cathepsin B expressed in FreeStyle 293-F cells using Z-Leu-Arg-MCA peptide as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by multimode plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(C(F)(F)F)c4)nn3)cc2)C1
InChIKey: BEGOJMQKNSRAJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.48, ALogP 4.35, HBA 7, HBD 0, PSA 69.48, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCS(=O)(=O)CC2)CC1
InChIKey: WWRGYSJZOYOGMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK G1202R mutant cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 809.5, ALogP 6.99, HBA 12, HBD 2, PSA 150.9, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SOCFFXKMHZRIIW-QCHNSQRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 543.75, ALogP 6.17, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1
InChIKey: UJZDIKVQFMCLBE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 363.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 279.34, ALogP 4.37, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: HTYBIMSPDCMSCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.41, ALogP 2.89, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: ZCICKEKDYPJZJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 7126 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.53, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: HBNIKGLJQLAUBP-BVZDOOJKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using GST-c-jun (1-221) as substrate by scintillation counter analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2565.09
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1F
InChIKey: AIDPPJKMDADILI-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 4.75, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: COZRZYCBHQXKPT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 0, PSA 32.51, QED 0.72
Compound (SMILES): CCc1cc2ncc(CN3CC[C@@H](Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LENZIGGBMYFPCQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1
InChIKey: GFFXYHWRWQDWTC-OUEBGFFASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Irreversible inhibition of human Cathepsin B assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.67, ALogP 5.34, HBA 4, HBD 2, PSA 92.34, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O
InChIKey: ZTRPXSAPSNQEEK-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: CCWRGXPYLBVSPB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 418.37, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)CCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VSRXOADFBGFEDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 4.6, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: PVRVKAMGYYHFJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 622.63, ALogP 5.03, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CN(C)C[C@H]1F)c(=O)n2C
InChIKey: DRERCWQPCPCMRM-RDTXWAMCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.45, ALogP 2.55, HBA 8, HBD 1, PSA 80.87, QED 0.56
Compound (SMILES): CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FFKCJGZNWZGUOO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.92, ALogP 4.18, HBA 7, HBD 3, PSA 110.75, QED 0.3
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccc(-c2ccccc2)c1
InChIKey: UPJXJSJQGXMKHH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 5.21, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIKey: GTOBFJHFOZIFFU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.34, ALogP 3.05, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC1(C)COc2cc3ccccc3cc2C1N
InChIKey: AJBONZYMOGEYNY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE assessed as inhibitory constants for binding the enzyme-substrate complex using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 227.31, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1
InChIKey: ZJKIGHOTHYACFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to human CDK7
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.37, ALogP 2.89, HBA 6, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OQUAVYAQRUPYHA-YQIYYRDPSA-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 3307.72
Compound (SMILES): CCc1cc2ncc(CN3CC4CN(c5ccc(C(=O)NC)nc5)CC4C3)cc2[nH]c1=O
InChIKey: SQDLSZSGNSLBEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 432.53, ALogP 1.81, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2C3)c(=O)[nH]1
InChIKey: GRJIDBKGKNYEKX-XVDGOSNOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 690.55, ALogP 0.56, HBA 19, HBD 6, PSA 268.96, QED 0.12
Compound (SMILES): Cn1nc(NC(=O)CNc2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: LABUOQVBWAXPSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.43, ALogP 3.76, HBA 6, HBD 3, PSA 83.87, QED 0.48
Compound (SMILES): C=CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: ZCZBXXOVQHAJGU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.47, ALogP 4.03, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4ccc(CN)cc4)c3C)cc2)c1
InChIKey: ZQYKZHHAAMTVKK-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 4.1, HBA 5, HBD 2, PSA 77.87, QED 0.43
Compound (SMILES): O=C(Cc1ccc2cc[nH]c2c1)Nc1cccc(O)c1
InChIKey: UOBOMCZZCHPHBU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP-1 cells assessed as reduction in IL-18 release in supernatant pretreated for 30 mins followed by nigericin stimulation and measured after 30 mins by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 266.3, ALogP 3.05, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 in human PBMC assessed as inhibition of GM-CSF-stimulated phosphorylation of STAT5
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(C)(C)O)nc4)CC3)cc2[nH]c1=O
InChIKey: AKGAPIJDXHPECB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 407.52, ALogP 2.43, HBA 6, HBD 2, PSA 85.35, QED 0.68
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1c(Cl)cccc1N3
InChIKey: COAYBDMLAMVFJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WWMKSYGAMJOHCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-fused human PPARdelta expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: YPDKIXXYOHVHBD-VBHAUSMQSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues) using histone H3 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: BMDUPTCQDDHGDE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.5, ALogP 4.43, HBA 4, HBD 2, PSA 75.18, QED 0.49
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: UXEWCQUEOJJYLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.47, ALogP 3.94, HBA 8, HBD 2, PSA 108.63, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(CN)c3)c2)CC1
InChIKey: JASIWQPRQIUEHP-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 633.82, ALogP 3.07, HBA 6, HBD 6, PSA 183.5, QED 0.15
Compound (SMILES): CSCC[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: CIOUXWQXQFITHV-QBOWUWCZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 990.17, ALogP -0.05, HBA 13, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UYOAPGITMAMCFT-RQTVHLMQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1107.38
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc12
InChIKey: CVYREESQZZUSLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.35, ALogP 7.02, HBA 4, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1
InChIKey: OPIGXBQPAXXYLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.8, ALogP 5.68, HBA 5, HBD 2, PSA 101.24, QED 0.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (142 to 552 residues) (unknown origin) expressed in Escherichia coli BL21 measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GRJOSQMHEFQOPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 355.44, ALogP 2.49, HBA 7, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)C1=C(N)C(=O)C(OC)=CC1=C2
InChIKey: ORJXCDLCLGEZHH-WUXMJOGZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human constitutive proteasome subunit beta type-1 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.42, ALogP 3.44, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1[C@H](C)OC(=O)N2)c1ccc(Cl)cc1
InChIKey: NDWJXNZFXDTBIZ-KCUHQSDYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 499.02, ALogP 3.71, HBA 7, HBD 2, PSA 99.69, QED 0.63
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ORKZWLYGEWFCFP-IVDUXIMJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccncc32)cc1
InChIKey: OHOWFTHEIHFLSR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)cc2)cc(C)c1Cl
InChIKey: JQEOFRJWZCOVOW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: DRILYKUMENWWJU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 5.21, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)(F)F)C4)n2n1)C1CC1
InChIKey: MWPWAFLAKBGKNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.45, ALogP 3.52, HBA 5, HBD 1, PSA 79.6, QED 0.8