lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3Cl)nc2)c2ccc3ccccc3c2N1
InChIKey: BFPFNAATZUSNRO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.97, ALogP 4.84, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(nnn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: IQXTWQXIAFIRSY-JSOSNVBQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 729.87, ALogP 4.41, HBA 12, HBD 1, PSA 152.23, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: YVTLIGAOIFOPRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 341.66, ALogP 4.91, HBA 1, HBD 2, PSA 24.06, QED 0.76
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)N1CCCC1
InChIKey: UAWMUYVCSKLHOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.49, ALogP 3.21, HBA 5, HBD 2, PSA 121.65, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: NQDZHVWEEOJAAR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 4.64, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC3(CC2)CCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
InChIKey: HZNRPHXQXYTTQS-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.65, ALogP 1.51, HBA 5, HBD 1, PSA 84.4, QED 0.67
Compound (SMILES): O=C1Cc2cc(-c3ccnc4[nH]ccc34)ccc2CCN1c1ccccc1
InChIKey: ZOBOJXLVNHCFCC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.43, ALogP 4.36, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCNC1CCN2C1
InChIKey: QRHZMLWFNRVXBU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 3.13, HBA 6, HBD 1, PSA 55.21, QED 0.51
Compound (SMILES): COc1ccc(-c2cccc([C@H]3C[C@@H]3c3cc(OCc4cccc(C#N)c4)c(CN[C@@H](C)C(=O)O)cc3Cl)c2C)cc1OC
InChIKey: INRLHLQHVVUIAU-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.14, ALogP 7.62, HBA 6, HBD 2, PSA 100.81, QED 0.17
Compound (SMILES): O=c1c(NCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SNKPHYQESFVVDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.29, HBA 4, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): N[C@@](CCCCB(O)O)(C(=O)O)C1CC(NCCCc2ccccc2)C1
InChIKey: BLMLGWWEBQILSD-DOGRWBMSSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 362.28
Compound (SMILES): O=C(N/N=C1\CCc2c(O)ccc(O)c21)c1cccc(S(=O)(=O)N2CCSCC2)c1
InChIKey: WHLHHVVWGPRSTG-LTGZKZEYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.54, ALogP 1.92, HBA 7, HBD 3, PSA 119.3, QED 0.49
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3cnsc3c2)n1
InChIKey: SHJXLDMZDDSJMD-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.48, ALogP 5.78, HBA 7, HBD 1, PSA 83.72, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: DFHHAHUFBPOCFK-RMRRSJDGSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 4318.05
Compound (SMILES): CC(C)CNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: JMCBHNOVOWCEBO-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.53, ALogP 6.28, HBA 5, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): Fc1ccc(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c(F)c1
InChIKey: FIERYHPHVNWKTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 431.96, ALogP 6.71, HBA 3, HBD 2, PSA 36.95, QED 0.31
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C=O
InChIKey: PJVPOYLRGRQJRO-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 48.82 nM (pChEMBL 7.309999942779541)
Descriptors: MW 461.52, ALogP 2.95, HBA 8, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CC(=O)c1ccc(-n2cc(CO/N=C(\C)c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)nn2)cc1
InChIKey: ZWMYSLYHOAMTCS-VULFUBBASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 181.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 494.54, ALogP 1.95, HBA 11, HBD 1, PSA 160.24, QED 0.22
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)cn1)N1CCC2(CCOCC2)C1
InChIKey: AYGLGSYPQCVJCZ-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 0.69, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\Sc3c(C(=O)NO)cccc3C2=O)cc1
InChIKey: ZRRHBFOSNDBRNU-ZROIWOOFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)cc1
InChIKey: OMYRFGAMMJTPNR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: SJOZLIHZXXFXLR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.9, ALogP 5.75, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C6CCCCC6)CC5)cn4)ncc3F)cc1O2
InChIKey: DONQPXLOMBVYER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.74, ALogP 5.22, HBA 9, HBD 1, PSA 103.79, QED 0.41
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(CCO)CC5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: NRMUZGGSTNCQHL-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 590.73, ALogP 2.42, HBA 12, HBD 2, PSA 128.01, QED 0.36
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: PCKJZJLZQFTBIW-GVYQIEHESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 749.02, ALogP 1.68, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1
InChIKey: QWCKSRFHKWOPPN-BXKMTCNYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.71, ALogP 4.9, HBA 7, HBD 2, PSA 104.45, QED 0.46
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: MAKSZOYQGXUZCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.13, ALogP 5.09, HBA 7, HBD 3, PSA 126.49, QED 0.34
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O
InChIKey: HINWVFWCMXQNJN-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 545.33, ALogP 4.32, HBA 6, HBD 2, PSA 104.53, QED 0.4
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNC(C)(C)C(=O)O
InChIKey: SRXDIULHSFYSKI-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.55, ALogP 4.95, HBA 5, HBD 2, PSA 80.68, QED 0.48
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cc(F)cc(F)c1)CCc1ccccc1-2
InChIKey: IVDZEERKMWNRDR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 325.31, ALogP 4.42, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: QKZPLKYFDISLNI-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 538.65, ALogP 3.25, HBA 6, HBD 1, PSA 98.21, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1OC.Cl
InChIKey: RGSZJZQHMPRFND-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZXPOPTWSTJUGHF-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 544.71, ALogP 3.18, HBA 7, HBD 1, PSA 81.14, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)COc3cccnc32)c(F)c1
InChIKey: PNKVEQJBEXXQJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 317.28, ALogP 1.27, HBA 5, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-UZUQRXQVSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cc(F)cc(C#N)c3)O5)cc(C)cc2n1
InChIKey: NAAJMBLDGSRJMM-QGZVFWFLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.55, ALogP 5.93, HBA 9, HBD 1, PSA 119.25, QED 0.28
Compound (SMILES): COc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: SSOLAPCEJDNYAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 674.71, ALogP 5.35, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: BKDQRSMIHIMMTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.45, ALogP 3.92, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CC(C)N1CCN(C(=O)c2c(CSc3ccccc3)n(C)c3cc(Br)c(O)cc23)CC1
InChIKey: WRYIJEFFGFWJKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502.48, ALogP 5.1, HBA 5, HBD 1, PSA 48.71, QED 0.49
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3sc(C(F)(F)F)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: CQJYMJFZLNPWJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 522.29, ALogP 4.62, HBA 5, HBD 0, PSA 55.2, QED 0.47
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cn2)c1
InChIKey: MTVGASOGNSXWTN-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.49, ALogP 4.07, HBA 5, HBD 1, PSA 88.32, QED 0.82
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3c(F)cccc3F)cc12
InChIKey: RIWCCKLVLTWIRS-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CCCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: MNALEDOCDNPRML-WEVVVXLNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 326.35, ALogP 3.78, HBA 4, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)[C@@H](c2ccccc2)CN1C(=O)C1(C(F)(F)F)CC1
InChIKey: LIOZXDVLPRMDTP-CXAGYDPISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.5, ALogP 2.62, HBA 6, HBD 3, PSA 137.31, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccc(C(F)(F)F)cn2)N=C(c2ccccc2)c2ccccc21
InChIKey: RFUOMBSQSAUJEO-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.62, ALogP 4.2, HBA 7, HBD 3, PSA 115.79, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: DXGCSAOQHFFGGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substratE incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.45, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: XEUWRTPDVWERKN-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.43, ALogP 4.53, HBA 9, HBD 2, PSA 136.81, QED 0.27
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: CICVTKKHYPQKHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.58, ALogP 5.89, HBA 6, HBD 3, PSA 113.3, QED 0.11
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)O)cc1
InChIKey: YQXNTSXVNWQAOX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 225.27, ALogP 1.39, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(Br)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: CZDRQJDDGKGPSM-BYHUDHONSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.28, ALogP 1.63, HBA 7, HBD 3, PSA 110.08, QED 0.41
Compound (SMILES): c1ccc(-c2cc(Nc3ncc[nH]3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: FHWOGTAXMWKNIS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.4, ALogP 4.53, HBA 5, HBD 2, PSA 70.9, QED 0.5
Compound (SMILES): CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(=O)CCN3CCCCC3)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIKey: XUVLEAOBOFODMN-LFXFRWETSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in PMA-stimulated human THP-1 cells assessed as reduction in cGAMP-induced INF-gamma release pre-stimulated with PMA for 48 hrs followed by compound addition for 1 hrs and measured after 24 hrs of cGAMP addition by ELISA
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 733.85, ALogP 3.75, HBA 14, HBD 0, PSA 173.57, QED 0.14
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1NC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UJXMQCHPNYIBRS-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP -0.66, HBA 7, HBD 8, PSA 236.57, QED 0.26
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CC2CCCCC2C1
InChIKey: DTAOQPHZPUDIBG-BPCQOVAHSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 321.45, ALogP 1.98, HBA 5, HBD 1, PSA 56.67, QED 0.9
Compound (SMILES): Clc1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)CC3)o2)c(Cl)c1
InChIKey: PXERFXSGLKIYLZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.34, ALogP 4.8, HBA 5, HBD 1, PSA 54.19, QED 0.62
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6nccs6)CC5)C4)ccc23)c1
InChIKey: BPGCWHKAMJXFNM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 705.35, ALogP 5.94, HBA 8, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCCN)c3c[n+]1CC2.[Cl-]
InChIKey: ORGPBGWSTWYXLM-UHFFFAOYSA-M
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Binding affinity to CM5 chip-immobilized recombinant CSN5 (unknown origin) assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd ~ 28400 nM (pChEMBL 4.546999931335449)
Descriptors: MW 381.45, ALogP 2.71, HBA 5, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IQFWOWSNCWLXSP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.87, ALogP 4.93, HBA 5, HBD 3, PSA 96.25, QED 0.33
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: CFQWSOFQOWFAKZ-CVFPRUKOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 751.01, ALogP 2.78, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5cccc(Cl)c5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: MMIXUHHAJDIRID-XXJPWZBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.04, ALogP 5.71, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): O=c1[nH]c2cc3c(cc2cc1-c1c2cn[nH]c2nc2c1oc1cc(O)ccc12)OCCO3
InChIKey: UHKYOWBTPKKSIE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of recombinant human GSK3alpha using GSK-3 as substrate incubated for 1 hrs in presence of ATP by kinase-glo luminescent kinase Assay
Measurement: IC50 = 6681 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.39, ALogP 3.84, HBA 7, HBD 3, PSA 126.26, QED 0.36
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(N)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: HLHJQPYTZYHCRR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.48, ALogP 1.86, HBA 7, HBD 3, PSA 135.92, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)c2ccc(S(=O)(=O)n3cncn3)cc2)cc1
InChIKey: UFDXHCNTBHWTBD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 434.48, ALogP 3.44, HBA 7, HBD 1, PSA 103.18, QED 0.5
Compound (SMILES): CCn1cc(Cl)c2c(Cc3ccc(N4CCOCC4)nc3)n(C)nc2c1=O
InChIKey: SSLFNJYIQHRIDQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.87, ALogP 2.23, HBA 7, HBD 0, PSA 65.18, QED 0.69
Compound (SMILES): Cc1nc(O[C@H]2CC[C@@H](NC3CCC3)CC2)c(C(=O)N[C@@H]2CCCN(c3nn(-c4ccc(C(N)=O)c(F)c4)c4ncnc(N)c34)C2)s1
InChIKey: RQDYSZDHIFPGRA-SJBKTWHCSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of GST-tagged human SGK1 using fluorescein labelled ATP-competitive probe by homogeneous time-resolved fluorescence (HTRF) binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 662.8, ALogP 3.63, HBA 12, HBD 4, PSA 179.2, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc(OCS(=O)(=O)c3ccc(F)c(Cl)c3)c(C)n2)cn1
InChIKey: DMVGETQJHCVGGG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.91, ALogP 3.02, HBA 7, HBD 1, PSA 111.14, QED 0.53
Compound (SMILES): N=S(=O)(/C=C/c1c(F)cccc1F)c1ccccn1
InChIKey: SKHYYXCRIONQPP-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.3, ALogP 3.44, HBA 3, HBD 1, PSA 53.81, QED 0.94
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn([C@H]2C[C@H](C)N(C)C2)c1
InChIKey: LOUMCGRTVCLAQN-RXVVDRJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 563.69, ALogP 3.73, HBA 12, HBD 1, PSA 132.95, QED 0.32
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: NBZONXPWADAZOA-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 839.86, ALogP 5.72, HBA 10, HBD 7, PSA 256.36, QED 0.07
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccsc2)cc(-c2ccsc2)c1
InChIKey: NOSSOVBSIURJLK-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.69, ALogP 6.88, HBA 5, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NO
InChIKey: PWLVAFFNPJUVKT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 331.4, ALogP 3.14, HBA 6, HBD 2, PSA 95.24, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QZVSOYJVUHXMGJ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 500.75, ALogP 5.61, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)cc1
InChIKey: DIYKMSIIAFMRIS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.57, ALogP 4.32, HBA 6, HBD 2, PSA 121.65, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CCC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: CPSMSNUXVPYAML-KVBYWJEESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 649.84, ALogP 4.59, HBA 9, HBD 3, PSA 121.77, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: SMHVDOZLHOFVHS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 377.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.91, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCN(C(=O)/C=C/C(=O)c4ccc(OC)cc4)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: CNYHEWJDNKBWLA-OUKQBFOZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 669.83, ALogP 6.03, HBA 7, HBD 1, PSA 109.74, QED 0.19
Compound (SMILES): Cc1cc(N(C)C)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: LRFYEOQGQIZIQH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.52, ALogP 4.59, HBA 5, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)nc1
InChIKey: DTQKEWPWQCXAKY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.53, ALogP 4.78, HBA 8, HBD 2, PSA 137.39, QED 0.29
Compound (SMILES): O=c1c(-c2ccc3ncoc3c2)nc2ccc(C3CC3)cc2n1-c1ccc(OC(F)F)cc1
InChIKey: VPEKQNRDHBGUKP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.43, ALogP 5.67, HBA 6, HBD 0, PSA 70.15, QED 0.35
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)c2ccccc2)nn1
InChIKey: PJAIVQCZKHIZOQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.43, ALogP 2.47, HBA 7, HBD 2, PSA 114.79, QED 0.52
Compound (SMILES): CCn1cc(C)c2c([C@@H](O)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: GWXCXJGKXAPWBB-HNNXBMFYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.34, ALogP 2.56, HBA 6, HBD 1, PSA 72.94, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3c(NCCC4CCN(C(=O)C5CCC(=O)CC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: RWKYLHUDILKVJO-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 54690 nM (pChEMBL 4.260000228881836)
Descriptors: MW 534.7, ALogP 7.01, HBA 4, HBD 2, PSA 78.09, QED 0.27
Compound (SMILES): CCC1(c2cccc(N3CC4CCC(C4)C3)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21
InChIKey: YDNLPHTWLMEVTC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3alpha extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.6, ALogP 5.41, HBA 4, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: AOPSVVVWVUAFKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at muscarinic M2 receptor (unknown origin)
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 560.72, ALogP 5.12, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): CC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)[N-]S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+]
InChIKey: MVVYZNFUJCTTLJ-JLVBJTHHSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 585.67, ALogP -2.05, HBA 13, HBD 7, PSA 235.71, QED 0.15
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: GNBHVWORCADBIZ-QWLNCYMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 783.08, ALogP 3.54, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1[C@H]1CC[C@]2(CCCN2)CC1
InChIKey: NRKLJMRTXJYZRJ-ZELBGPTFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 605.18, ALogP 5.1, HBA 8, HBD 3, PSA 122.54, QED 0.41
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1F
InChIKey: LOHWDSDRIGMGBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 521.6, ALogP 4.7, HBA 8, HBD 0, PSA 72.2, QED 0.32
Compound (SMILES): Cn1nnc(CN(Cc2ccc(N)c(Cl)c2)C(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)n1
InChIKey: FMFLVBOBIKMWFQ-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 561.87, ALogP 3.28, HBA 7, HBD 2, PSA 122.27, QED 0.43
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C(=O)O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AIDIGMFTOKUVPL-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 208.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.51, ALogP 1.44, HBA 11, HBD 2, PSA 180.47, QED 0.27
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2ncccc2c1
InChIKey: NIASDJLUWPUVFT-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.44, ALogP 5.58, HBA 2, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(N6CCN(C(=O)CCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: VVEMQAOMKBCVAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.276 nM (pChEMBL 9.5600004196167)
Descriptors: MW 946.09, ALogP 3.54, HBA 16, HBD 2, PSA 204.95, QED 0.13
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC(C)(C)C3)nc2cc1OCCCN1CCCCC1
InChIKey: IKIJJERRHBGCNS-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 580.82, ALogP 5.36, HBA 8, HBD 0, PSA 74.27, QED 0.37
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: FXGIIZPDMPWOLZ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.36, ALogP 0.61, HBA 8, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): c1cncc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)c1
InChIKey: IGDWZWMGLKEMJK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.43, ALogP 5.05, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): O=C1C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXGNVKNMAHSV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.54, ALogP 5.07, HBA 4, HBD 1, PSA 52.65, QED 0.55