lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: VRIDLWGNCJTCSL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 96140 nM (pChEMBL 4.019999980926514)
Descriptors: MW 462.62, ALogP 5.26, HBA 5, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOC3(c4ccccn4)CCOCC3)CC2)n1
InChIKey: CQDDNQVYYAJBQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.5, ALogP 3.73, HBA 6, HBD 0, PSA 50.72, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccnc(F)c1F
InChIKey: QPNHREHPEFIKQI-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.54, ALogP 2.58, HBA 9, HBD 3, PSA 159.05, QED 0.2
Compound (SMILES): C#CCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(NC(=O)CCCCc5cc5=O)c4)n3)c(OC)c2)CC1
InChIKey: GJXOPGLSLPNZSD-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH as substrate incubated for 5 mins by absorbance based analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 643.14, ALogP 5.32, HBA 9, HBD 2, PSA 125.99, QED 0.14
Compound (SMILES): Cn1ncc2c(NC(C)(C)C(F)(F)F)nc(NC[C@H](N)c3cccc(C#N)c3)nc21
InChIKey: VNVYDRLIVPMZCW-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.43, ALogP 3.1, HBA 8, HBD 3, PSA 117.47, QED 0.56
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: QJXIDXIADATUOH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 by fluorescence microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 746.3, ALogP 7.66, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cccc12
InChIKey: WIDJSDHCGTVXAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.39, ALogP 3, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSCc2cccc(c2)C[S+](C)CC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=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](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ONQIZIBCFHJFOB-BJVBDNACSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by MST assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2045.6
Compound (SMILES): Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)nc(C3CN(C(=O)C4=CCC4)C3)nc21
InChIKey: MAALNNWDTHSDCS-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD2 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.4, ALogP 3.57, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): Cc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3ccccc3)c2)c1
InChIKey: QPVKICIGNRWKJE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.4, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIKey: LMZDGPKOIXDSQJ-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 564.31, ALogP 6.65, HBA 3, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
InChIKey: BNXCWWNDNKACGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full-length recombinant human C-terminal GST tagged HDAC2 expressed in Sf9 insect cells using aminoluciferin peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.62, ALogP 5.27, HBA 7, HBD 2, PSA 108.89, QED 0.23
Compound (SMILES): C#CCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ULROVXUZNGIJND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(C(=O)OC)cc2)nn1
InChIKey: GLNZSAPOXJQJFV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human recombinant NLRP3 inflammasome
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.85, ALogP 4.22, HBA 6, HBD 0, PSA 66.24, QED 0.57
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KANSWVHESNLPHW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 534.71, ALogP 6.05, HBA 8, HBD 0, PSA 86.97, QED 0.27
Compound (SMILES): COc1cc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: NAZNNIPXYUKZQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CCCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: WJLHLEJXWGIKDZ-UHFFFAOYSA-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 microbeta scintillation counting analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): CCCCOc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: AYCHXJNUZUBUCI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 2.91, HBA 9, HBD 2, PSA 109.34, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[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(=O)N[C@@H](CS)C(N)=O
InChIKey: DTNFOVAOPUWXLQ-YFNBXRJXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at GCGR (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4381.78
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC[C@@H](F)C2)C(=O)N1
InChIKey: DWNACCFSKNIAKQ-OHXOMFROSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 661.7, ALogP 3.04, HBA 6, HBD 3, PSA 120.08, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCC(C)(C)O)cc1
InChIKey: ZRMCMBSIDUMACZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.61, ALogP 4.48, HBA 7, HBD 3, PSA 88.99, QED 0.36
Compound (SMILES): Cc1cc(N2CC[C@H]3CCN(C)C[C@H]32)nnc1-c1ccc(C#N)cc1O
InChIKey: JZAUDSVZINNTNL-NVXWUHKLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 349.44, ALogP 2.56, HBA 6, HBD 1, PSA 76.28, QED 0.9
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)OCC1c2ccccc2-c2ccccc21
InChIKey: UUSSKBPOXCRZHI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.7, ALogP 5.75, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(OC)cc1
InChIKey: OXWILHPCXGMGNW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 360.46, ALogP 4.57, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(F)F)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: BDOGDBITBOXKHW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.61, ALogP 4.29, HBA 7, HBD 1, PSA 63.8, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: IHPSXZQBUYPFCW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 36820 nM (pChEMBL 4.429999828338623)
Descriptors: MW 677, ALogP 7.6, HBA 5, HBD 0, PSA 87.23, QED 0.23
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1cc(C3CC3)c(F)cc12
InChIKey: XRBFTIKGXYNFBV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.3, ALogP 2.91, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1Cc1ccccc1
InChIKey: HJVLRYLCWZPLEP-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 211.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 571.68, ALogP 3.21, HBA 9, HBD 1, PSA 103.37, QED 0.44
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: CESAPCYKWYCOCG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.7, ALogP 4.48, HBA 3, HBD 3, PSA 73.47, QED 0.56
Compound (SMILES): CN(C)C(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: YEDLOLJNNJYOJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 413.39, ALogP 3.9, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: JLBWDBPHKABVBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.31, ALogP 4.29, HBA 7, HBD 1, PSA 88.65, QED 0.65
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human MOR receptor expressed in CHO-K1 cells assessed as inhibition constant measured for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCCC2)nc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
InChIKey: DIMLJOPEJOMHIT-ADXMYFAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 592.03, ALogP 4.88, HBA 10, HBD 3, PSA 138.78, QED 0.19
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N3CCC3)nc2c1
InChIKey: PWWMCGFSVTXPQN-IMIIHFCZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 519.56, ALogP 1.07, HBA 11, HBD 3, PSA 152.09, QED 0.32
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)oc2c1
InChIKey: JKDXRFYVRPMCJA-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.38, ALogP 2.94, HBA 6, HBD 1, PSA 103.42, QED 0.43
Compound (SMILES): CC1(Nc2nc(N)nc3nc(-c4cc[nH]n4)ccc23)CC1
InChIKey: LELGONWHRLESFK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 281.32, ALogP 1.96, HBA 6, HBD 3, PSA 105.4, QED 0.68
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)NCC2CCN(CC(F)F)CC2)[C@@H](O)[C@H]1O
InChIKey: POIOWJNVOXDPRV-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 440.45, ALogP -0.27, HBA 9, HBD 4, PSA 138.76, QED 0.48
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UPLTVVPNBXNLLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.45, ALogP 2.72, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): COc1cc(CN2CCCc3cccnc32)ccc1C(=O)NO
InChIKey: ITUSIRTVVZQOQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 313.36, ALogP 2.16, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(CCc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: OVUABYVDWRQXNY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.78, ALogP 6.46, HBA 5, HBD 0, PSA 48.01, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIKey: PFGCNCYJCMGGGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.48, ALogP 1.64, HBA 4, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): C#CCCCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: DRGVFCJQZHOVEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 423.6, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.31
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)C[C@H](N)C(=O)O)c1
InChIKey: ZQGPIBRLGHFZBM-ZDJNDTJBSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 554.99, ALogP 0.15, HBA 9, HBD 5, PSA 197.89, QED 0.19
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: PDYFOAWXTIQBJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 616.73, ALogP 4.21, HBA 12, HBD 3, PSA 157.04, QED 0.08
Compound (SMILES): NC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: XEYZVUVCMNMUHN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 497.45, ALogP 5.32, HBA 7, HBD 3, PSA 91.99, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BCFONKCXMSSSBC-XHQBTEETSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human galectin-3 carbohydrate-recognition domain expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by Nano-ITC analysis
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 400.4, ALogP -4.46, HBA 12, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: AJSOGGXGYQZCBL-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 507.57, ALogP 4.91, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: KFDTVKMWNVZZEK-MSOLQXFVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 619.63, ALogP 3.36, HBA 8, HBD 5, PSA 179.64, QED 0.2
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1cnc2cc(C(N)=O)ccc21
InChIKey: BOWPVZOVWFBFAC-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.6, ALogP 2.63, HBA 10, HBD 3, PSA 177.97, QED 0.22
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3occc3c2)cc1.[I-]
InChIKey: JQDUJYGTLRIHOU-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.47, ALogP 5.36, HBA 2, HBD 0, PSA 22.37, QED 0.52
Compound (SMILES): OB1OCc2ccc(-n3cc(CSc4ccccc4)nn3)cc21
InChIKey: PVFIKRUIKGHNIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 269.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.19
Compound (SMILES): N#Cc1cccc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: RXANXGVEULKMLY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha decatenation activity using kDNA as substrate preincubated for 5 mins followed by enzyme addition and measured after 1 hr by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.47, ALogP 2, HBA 7, HBD 2, PSA 116.58, QED 0.67
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC(C)(C)C)c(OC)c2)cn1
InChIKey: BCOYQTYXUUHDTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 3920 nM (pChEMBL 5.4070000648498535)
Descriptors: MW 447.54, ALogP 4.45, HBA 7, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): Nc1nc2ccn(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: CRAUADKOEAURAD-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 456.46, ALogP 0.86, HBA 8, HBD 6, PSA 192.43, QED 0.23
Compound (SMILES): NNC(=O)CNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: MOHDZQZQSPHTQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.45, ALogP 2.64, HBA 6, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@@H](C)CCO)c21
InChIKey: PUKABMLZTCFSHN-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.56, ALogP 1.92, HBA 10, HBD 4, PSA 132.37, QED 0.36
Compound (SMILES): Cn1ncc2c(NCc3ccc(C(F)(F)F)nc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: FHIRQRAXXFMJNQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 442.45, ALogP 3.5, HBA 8, HBD 3, PSA 106.57, QED 0.4
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(Cl)cc4Cl)c3Cl)CC2=O)CCO1
InChIKey: QLAIIPJYEKWZKY-HMFCALDFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.82, ALogP 5.85, HBA 3, HBD 2, PSA 65.42, QED 0.58
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SKVKMTLAESKPDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.02, ALogP 3.34, HBA 4, HBD 2, PSA 129.58, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)c(F)c(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: PXSLUZICFBACPN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 684.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 612.02, ALogP 5.89, HBA 9, HBD 4, PSA 134.67, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4cccc(O)c4)[nH]c(=O)c23)cc1
InChIKey: UZAJXMPARRSZBZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.45, ALogP 3.02, HBA 6, HBD 4, PSA 141.61, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: FPCVEMDOUNFDAI-VBRZYZOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)c2)C[C@H]1F
InChIKey: WQKOPPHLBQIUAG-RTBURBONSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2CC(N)=O)C(C)(C)C)cc1
InChIKey: RRVIKORCPYDNIN-SAQBFHSKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 847.31, ALogP 2.12, HBA 9, HBD 6, PSA 243.4, QED 0.13
Compound (SMILES): CCCCn1cc2c(n1)c(N)nc1ccccc12
InChIKey: BRUVQRFMAMBUDN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 240.31, ALogP 2.97, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): COC(=O)c1ccc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: FOJBUJQMVNWIIV-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 570.83, ALogP 7.84, HBA 4, HBD 0, PSA 63.68, QED 0.17
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)Oc1ccccc1
InChIKey: ZFVDTHDLRDQIEB-ZSDANQQFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.55, ALogP 4.94, HBA 8, HBD 3, PSA 135.4, QED 0.18
Compound (SMILES): O=C(CNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: WFFJVIAXPPTQQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.84, HBA 7, HBD 3, PSA 103.27, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccccc1
InChIKey: QUXDLJCGIREBFP-LDVJMBRRSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 474.65, ALogP 1.6, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1cccc([N+](=O)[O-])c1
InChIKey: QEUANWCGVKYROE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 285.3, ALogP 3.76, HBA 3, HBD 1, PSA 80.44, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FLZMNWQISFAOLK-QPKUNTHGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (1 to 314 residues) expressed in baculovirus infected insect cells using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1713.1
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)NCc1ccccc1
InChIKey: QYXSZVCEVVIOCF-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.62, ALogP 2.98, HBA 8, HBD 4, PSA 158.19, QED 0.21
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1CN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZVAZCHZCMGUSFW-WUFINQPMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 595.71, ALogP 4.12, HBA 6, HBD 1, PSA 63.15, QED 0.4
Compound (SMILES): CCOc1ccc2c(=O)n(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: JZKYGPVQISDPAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 534.52, ALogP 3.33, HBA 10, HBD 0, PSA 96.41, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: YUPIIDJKIACQNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.12, ALogP 4.61, HBA 9, HBD 2, PSA 135.94, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XQUCYEQDNBJXRA-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3424.9
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccccc4)cc23)c1
InChIKey: HTIDNHAPXRJLIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 2500 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.42, ALogP 4.57, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccc(F)nc3)c2)cc1Cl
InChIKey: AHAYEIAGACOKAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.73, ALogP 4.47, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2F)N1CC(F)(F)F
InChIKey: SLTNEYDLIVCLGL-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccccc3S(N)(=O)=O)c3ccccc23)cc(OC)c1OC
InChIKey: ZZSFKGAHDNYOBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7751 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)[C@@H](C)C1
InChIKey: KZRXTHZVIAAZAP-NSHDSACASA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): Cc1ccc2sc3nncn3c2c1
InChIKey: AYAUSTLAUXOBIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)sc1nncn12
InChIKey: VBZWNZIFSFRMTM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-PIAHHGHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of GST-tagged human recombinant JNK3 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): C/C(=C\C(=O)O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: QMZVMPOCGRMPLK-OUKQBFOZSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.33, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.72