lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1Cc1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: VGUKQNIZFSGQJL-ADWIQHBLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 870.15, ALogP 7.64, HBA 7, HBD 3, PSA 137.15, QED 0.07
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1
InChIKey: QTNZVPFRMKRODX-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 618.8, ALogP 3.92, HBA 5, HBD 5, PSA 157.48, QED 0.18
Compound (SMILES): CCCCCCCCCCc1ccc(-c2cn(C)c(CCCN)n2)cc1.Cl
InChIKey: PHIZXCNUWRPEJL-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate transporter SPNS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVW8
Assay: Inhibition of Spns2 in human HeLa cells decrease in extracellular S1P level by LC/MS method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.57, ALogP 5.66, HBA 3, HBD 1, PSA 43.84, QED 0.47
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4cnc(C5CC5)nc4)c3Cl)CC2=O)CCO1
InChIKey: RUZADINCVKIRSK-NPALWHDTSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum recombinant C-terminal TEV cleavable 8his-tagged PMX by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.99, ALogP 4.29, HBA 6, HBD 3, PSA 103.23, QED 0.6
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cnn3c2C)cc1
InChIKey: QXMLOAUNAUUWLN-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.56, ALogP 5.23, HBA 5, HBD 0, PSA 53.74, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCC(N)=O
InChIKey: JEYFESDOCVUCNG-LCRLSUSQSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3091.55
Compound (SMILES): Cc1nnc(C(=O)NCC#CCN(C(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccc2)o1
InChIKey: JSWONFYWQQRYIS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 524.42, ALogP 4.42, HBA 5, HBD 1, PSA 88.33, QED 0.38
Compound (SMILES): CCc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(CC)c1Cc1ccc(C)cc1
InChIKey: QXXPCIJTLZRFLS-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 535.61, ALogP 5.73, HBA 5, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2cnc(NC(=O)c3cccc(Cn4cccn4)c3)n2C)cc1C
InChIKey: ZEFNKPMWIKSEHD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition by colorimetric analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 399.5, ALogP 4.51, HBA 5, HBD 1, PSA 64.74, QED 0.54
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZLLSHIDDPSARBG-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.45, ALogP 4.4, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(C(F)(F)F)n4n3)CC2)n1
InChIKey: JRABNCFURZYYIL-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.36, ALogP 3.79, HBA 8, HBD 2, PSA 92.92, QED 0.59
Compound (SMILES): COc1cc(-c2ccc(Cl)c(C)c2)ccc1N(C(=O)N(C)C)c1ccc(S(=O)(=O)Nc2ccon2)cn1
InChIKey: DSOGZYOQGXBMFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 542.02, ALogP 5.33, HBA 7, HBD 1, PSA 117.87, QED 0.34
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccn3)cc3cc[nH]c23)CC1
InChIKey: KTMNVJCMNYREJL-WGSAOQKQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.93, HBA 4, HBD 2, PSA 76.24, QED 0.6
Compound (SMILES): Cc1cn(Cc2ccccc2)c2cc(C3=CN(C)C(=O)C4NC=CC34)ccc12
InChIKey: NBLSQALVPSLLIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 369.47, ALogP 3.91, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: NULIIDPESNDISC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 626.98, ALogP 5.52, HBA 8, HBD 2, PSA 135.64, QED 0.24
Compound (SMILES): CC1c2ccccc2CCN1c1cc(-c2ccccc2)nc(C(=O)NN)n1
InChIKey: ZGAALOQKOVVRBK-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.43, ALogP 2.87, HBA 5, HBD 2, PSA 84.14, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2cccc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: VJEOTHSAASZFKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.43, ALogP 4.47, HBA 4, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIKey: QLLRMIKNFAYGFL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 57.62 nM (pChEMBL 7.239999771118164)
Descriptors: MW 568.03, ALogP 5.03, HBA 9, HBD 3, PSA 133.41, QED 0.2
Compound (SMILES): Cc1ccc(C#N)c(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: GTYWVIKESINVSC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: VVUCGQBSMMXJCL-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 367.45, ALogP 2.36, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): CCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: MVRDUMBTEAQCDF-ZWOKBUDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.57, ALogP 2.64, HBA 5, HBD 4, PSA 136.11, QED 0.43
Compound (SMILES): Cc1cc(F)cc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: OEYXVRHHVPPZDZ-SFHVURJKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4ccc(C#N)cc4)cc3F)c2=O)n[nH]c1=O
InChIKey: KOPQUAUKFMQYLR-UHFFFAOYSA-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
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCN(CCCNC(N)N)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CUOQPACNYWWUOF-XNRQVXKYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1257.57
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: QBSDZSVXFHUEOG-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.42, ALogP 3.22, HBA 8, HBD 0, PSA 86.32, QED 0.49
Compound (SMILES): Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)Nc2ccccn2)C3)cn1
InChIKey: RJTZPMNFQVZSLR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.46, ALogP 2.59, HBA 7, HBD 2, PSA 115.94, QED 0.69
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(CN)ccn12
InChIKey: YFVVMPCITILTOG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 55.63 nM (pChEMBL 7.25)
Descriptors: MW 435.46, ALogP 2.88, HBA 7, HBD 3, PSA 114.65, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2cccc(O)c2)cc1
InChIKey: ACSSPWKZTGOTAH-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: OCCSZVQXHVIICH-YDKIPVSXSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.43, ALogP 1.22, HBA 10, HBD 3, PSA 169.19, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2n1
InChIKey: URXOGQMRRPHSHR-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.47, ALogP 2.17, HBA 8, HBD 4, PSA 144.73, QED 0.36
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XUIXYHLPAUINEV-AMIYGGGRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.65, ALogP 7.13, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NC(=O)C(C)Cl)CC3)c3ncnc(N)c23)cc1
InChIKey: YYVMLEMNBWSNSC-VHRNVKJDSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 427.94, ALogP 3.92, HBA 6, HBD 2, PSA 95.06, QED 0.6
Compound (SMILES): CCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](C)C[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIKey: GMANDVLOLFKCIY-SNQGMWQWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.68, ALogP 7.28, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): COc1cc(C2CC(c3ccc(C)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: FHSOBKRBLSPERS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 385.49, ALogP 3.42, HBA 5, HBD 1, PSA 69.31, QED 0.8
Compound (SMILES): O=C1NC(=O)c2c(NCc3ccccc3[N+](=O)[O-])cccc21
InChIKey: VRCUYMIJOCAMSB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 2.09, HBA 5, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCCN2CCN(C)CC2)c1
InChIKey: SJKIQNSRANOUEL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 248.37, ALogP 1.15, HBA 4, HBD 1, PSA 45.39, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIKey: PRBMAGHYRALAOF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Negative allosteric modulation activity at human P2X4 receptor expressed in human 1321N1 cells assessed as ATP induced calcium response by measuring ATP EC50 at 40 nM
Measurement: EC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 5.6, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(C)cc(C)c4)cc3C)cc12
InChIKey: UXSXEVSQLAGZML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 151.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.59, ALogP 5.41, HBA 7, HBD 3, PSA 135.05, QED 0.24
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: NQQBCMKZBQOLKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.37, ALogP 0.92, HBA 6, HBD 1, PSA 123.84, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc2c3cccn3c3cc(Cl)c(Cl)cc3[n+]2nc1C
InChIKey: WNRBISIIIDKLPV-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 317.2, ALogP 4.15, HBA 2, HBD 0, PSA 21.4, QED 0.35
Compound (SMILES): O=S1(=O)CC=Cc2ccc(Br)cc2O1
InChIKey: IQOGAABNLNHAOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.12, ALogP 2.18, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)cnc4c3)cc2)CC1
InChIKey: KSCGLUWNVKAXQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.67, ALogP 5.56, HBA 7, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): CCC(=O)N(Cc1ccc(OC)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GWYWJSSAZZBMOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.53, ALogP 4.14, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): O=C(NCCCCCCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LQACCULQLKHGMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 456.98, ALogP 3.24, HBA 6, HBD 1, PSA 74.88, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: FGDQNZAZTMSLCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 616.74, ALogP 6.62, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc2c(cc1C)[n+]1nc(C)c(C)cc1c1ccc(Br)n21
InChIKey: WWTAGPQXIQYRSP-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.26, ALogP 4.22, HBA 2, HBD 0, PSA 21.4, QED 0.34
Compound (SMILES): CCN1C[C@@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: UNHXQQRCALBVBC-ZFWWWQNUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.38, ALogP 1.38, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@H](COCP(=O)([O-])[O-])OCC(O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: XVHPTNKMMFULDN-MGMKKPHLSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.23, ALogP -1.85, HBA 9, HBD 6, PSA 217.32, QED 0.23
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KBLNYXZHILRCGF-ALGWQCERSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 4759.56
Compound (SMILES): Cn1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1=O
InChIKey: BBNGWLTUFDCZBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 269.3, ALogP 1.8, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: MTKHNBGSRJPWSV-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 619.56, ALogP 4.09, HBA 4, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): Cc1nc(N)ccc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: LGWUJLNQWXJMJR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 531.98, ALogP 4.29, HBA 9, HBD 1, PSA 127.27, QED 0.24
Compound (SMILES): Cc1ccc2[nH]cc(CNCC3(N4CCCC4)COC3)c2c1
InChIKey: VTNHHSDFQBXNIS-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2CC1CCCC1
InChIKey: KLKLSNQUTIOFTB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 304.48, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1
InChIKey: UWIVCUPYGZJQHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.93, ALogP 5.07, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cc(Br)ccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MRXCLHVAIIGTOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 567.45, ALogP 6.53, HBA 6, HBD 4, PSA 122.03, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nc2ccc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cc1C#N
InChIKey: ISCQNYDKWVQBAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.42, ALogP 7.27, HBA 6, HBD 2, PSA 96.27, QED 0.24
Compound (SMILES): C[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](n2ccc3ccccc32)NC1=O
InChIKey: ZTOPZCOUZQXWSK-RLQIRPRCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells incubated for 1 hr by mass spectrometry method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.73, ALogP 2.37, HBA 7, HBD 4, PSA 149.84, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O
InChIKey: GNKYPFZGPQNMGU-UGSOOPFHSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.48, ALogP -0.6, HBA 6, HBD 5, PSA 170.77, QED 0.23
Compound (SMILES): CCCCCCCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: VAZHAININDSLSH-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.41, ALogP 5.87, HBA 3, HBD 2, PSA 45.15, QED 0.39
Compound (SMILES): CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIKey: OPCZBBDJOVZICW-UXHICEINSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: MNK2a In Vitro Kinase Assay (Assay 2): ASSAY SETUP: The inhibition of kinase activity of MNK2a was assessed using pre-activated GST-MNK2a. The white, 384-well OptiPlate F plates were purchased from PerkinElmer. The ADP-Glo Kinase Assay (including ultra pure ATP) was purchased from Promega (V9103). Activated MNK2a was obtained as described in WO2011/104340. The unlabeled eIF4E peptide (NH2-TATKSGSTTKNR-CONH2), differing from Seq. ID No. 5 of WO 2011/104340 by the C-terminal CONH2 group, was purchased from Thermo Fisher Scientific. All other materials were of highest grade commercially available. Compounds are tested in either serial dilutions or single dose concentrations. The compound stock solutions are 10 mM in 100% DMSO The serial compound dilutions are prepared in 100% DMSO followed by 1:27.3 intermediate dilution in assay buffer. The final DMSO concentration in assay will be <3%.In the 384-well plates 3 μl of test compound from the intermediate dilutionis mixed with 4 μl of the activated MNK2 enzyme (final concentration of 10 nM) and 4 μl of the peptide (final concentration of 25 μM)/ultra pure ATP (final concentration of 20 μM), all dissolved in assay buffer. This step is followed by an incubation time of 90 min, then 10 μl of ADP Glo reagent are added, followed by 40 min of incubation. Then 20 μl of kinase detection reagent are admixed. The plates are sealed and after an incubation period of 30 min, the luminescence signal is measured in an Envision reader to determine the amount of produced ADP. All incubation steps are performed at room temperature.The assay buffer consists of 20 mM HEPES, 2 mM DTT, 0.01% BSA, 20 mM MgCl2 and 0.1% Pluronic F-127.Each assay microtiter plate contains wells with vehicle controls instead of compound (1% DMSO in water) as reference for the high signal (100% CTL, high signal), and wells containing a potent MNK2 inhibitor (final 20 μM, 1% DMSO) as reference for low signal (0% CTL, low signal).The luminescent signal generated is proportional to the ADP concentration produced and is correlated with activated MNK2 activity. The analysis of the data is performed by the calculation of the percentage of ATP consumption of activated MNK2 in the presence of the test compound compared to the consumption of ATP in the presence of activated MNK2 without compound. RLU(sample)−RLU(low control))*100/(RLU(high value)−RLU(low control)) [RLU=relative luminescence units]An inhibitor of the MNK2 enzyme will give values between 100% CTL (no inhibition) and 0% CTL (complete inhibition). Values of more than 100% CTL are normally related to compound/sample specific physico-chemical properties (e.g. solubility, light absorbance, fluorescence).IC50 values based on dose response curves are calculated with the AssayExplorer software.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.53, ALogP 3.97, HBA 8, HBD 1, PSA 94.93, QED 0.59
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CC2
InChIKey: VDDRBMLTVYICJA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 337.39, ALogP 3.1, HBA 4, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCN(C)CC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KBDRUPVNPNTOJR-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 667.62, ALogP 6.63, HBA 8, HBD 3, PSA 101.65, QED 0.17
Compound (SMILES): CC(C)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: RLWVOPCGEYKLQM-ZBFHGGJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.41, ALogP 1.77, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCc2ccc(C(=O)[O-])cc2)c2ccccc12.[Na+]
InChIKey: PQODUPLVOXHLSI-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.47, ALogP 5.89, HBA 5, HBD 1, PSA 83.21, QED 0.4
Compound (SMILES): Cc1cc(C(C)Nc2ccc(F)c(F)c2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: HPQCQHHHXHQWPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.41, ALogP 3.78, HBA 6, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): Nc1nccn2c([C@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCc3ccccc3)c12
InChIKey: UHUMYMFIVGBQOX-UPVQGACJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 641.65, ALogP 6.09, HBA 8, HBD 2, PSA 127.74, QED 0.22
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: PHAQOWVCDMMMFH-OAHLLOKOSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 355.44, ALogP 2.34, HBA 3, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): Cc1cc(-c2c(C)noc2C)cc(C)c1Nc1ccccc1C(=O)O
InChIKey: JLJWYXRXJBWXGZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.39, ALogP 5.02, HBA 4, HBD 2, PSA 75.36, QED 0.7
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC3CCC3)CC2=O)c(C)c1
InChIKey: MYVJZPUJKQLYQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.61, ALogP 2.92, HBA 6, HBD 0, PSA 78.87, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: YGRDQPIAALDLEG-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.46, ALogP 4.79, HBA 4, HBD 2, PSA 77.24, QED 0.68
Compound (SMILES): COCCOCCn1c2ccc(F)cc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-]
InChIKey: ZUXVASZSUFMGKK-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.58, ALogP 5.2, HBA 4, HBD 1, PSA 47.5, QED 0.22
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCNC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: WNXWURGDGPJBCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 409.37, ALogP 1.51, HBA 7, HBD 2, PSA 109.5, QED 0.79
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCn4nccc4C3=O)nc1-2
InChIKey: YJJGWPIPICFFKB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 433.47, ALogP 1.25, HBA 8, HBD 1, PSA 111.51, QED 0.67
Compound (SMILES): COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: DPRKNWJDUFJKIX-HHPCUSBKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 626.88, ALogP 7.9, HBA 4, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=CCS(=O)(=O)O3)cc1
InChIKey: FEIFASDPKYENCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.35, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIKey: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 515.47, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.36
Compound (SMILES): CCCNCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1.Cl.Cl
InChIKey: ITXXXBBVXAOXIF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 601.15, ALogP 5.24, HBA 9, HBD 2, PSA 101.35, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LCXWHDDZQDSQJC-MBCKWTBFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 2010.43
Compound (SMILES): CCN(C(=O)COc1cc(C)cc(C)n1)c1cccc(C)c1
InChIKey: YIDDLCISELFFRX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 298.39, ALogP 3.44, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)CC1
InChIKey: ONYUNGCCJAEVGH-GOSISDBHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 502.96, ALogP 2.67, HBA 6, HBD 2, PSA 129.14, QED 0.57
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: PGECWGQWQVBMPM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)c(F)c1
InChIKey: QOWAEIBXQANIDD-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 781.94, ALogP -1.02, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): Brc1nn(-c2ccc3ncccc3c2)c2nc(Nc3cnn(C4CCNCC4)c3)ncc12
InChIKey: ISJDMEVRUNCZJN-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.37, ALogP 3.99, HBA 9, HBD 2, PSA 98.37, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: WUWAIBYOOHQJEL-MRAWFPONSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamidoadenosine from human A2A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 526.59, ALogP 1.26, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): COC(=O)C1CCN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(Cl)c4)C3)cc2)C1
InChIKey: QXUHCFVRCLLEBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.97, ALogP 4.99, HBA 6, HBD 0, PSA 60.36, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCC4CC4)s3)cccc2s1
InChIKey: ZSKIOUIBTZSAOT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 980.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.47, ALogP 3.87, HBA 4, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccccc1)C2)c1ccccc1
InChIKey: NISPCYIDMOQVLW-FVTFTPSCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.46, ALogP 4.21, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: FXQJMZONPDKEJC-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 407.46, ALogP 5.01, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): CCC#CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ACRZBOXAKRENTK-URQYDQELSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS by isothermal titration calorimetry assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 433.47, ALogP -1.45, HBA 11, HBD 5, PSA 185.87, QED 0.31
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2CCc1ccc(F)cc1
InChIKey: MNQAJXVBBSGBHE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.55, ALogP 4.76, HBA 2, HBD 2, PSA 27.3, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2cccnn12
InChIKey: MMEQKFIVHPDALB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.57, ALogP 3.44, HBA 6, HBD 1, PSA 65.77, QED 0.47