lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CCc3ccc(F)nc3)cc2n1
InChIKey: PLLDTNVVTSTYSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 389.41, ALogP 4.46, HBA 3, HBD 1, PSA 68.87, QED 0.51
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1(F)F
InChIKey: BHTKOXWWRHWHBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 285.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.47, ALogP 3.25, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): O=C1CC2(CN(C(=O)NCc3ccc4[nH]c(Cl)cc4c3)C2)Oc2ccccc21
InChIKey: LGSQTOMWDLSNCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.85, ALogP 3.75, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(NS(C)(=O)=O)c1
InChIKey: PQTGBSWEJQEYIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.51, ALogP 3.69, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): CCOC(=O)CCCn1c(Cc2cn3cc(C)sc3n2)nc2c1c(=O)[nH]c(=O)n2CC
InChIKey: ZLJGIHROKVFFHD-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.52, ALogP 1.86, HBA 10, HBD 1, PSA 116.28, QED 0.41
Compound (SMILES): Cc1c2c(nn1-c1ccc(F)cc1)C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIKey: NSUPQZRHRUHVPB-NYKSWYAJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR transcription in human 22Rv1 cells incubated for 24 hrs in presence of R1881
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.59, ALogP 5.64, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: KAHMZYOZNYFPKN-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.56, ALogP 4.98, HBA 7, HBD 0, PSA 68.96, QED 0.31
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccncc4Cl)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PVRGGKJDNVWYND-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.88, ALogP 0.72, HBA 11, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): COc1ccc(Nc2nc3ccnc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N
InChIKey: ZYYGQGPCPWTBET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.45, ALogP 3.15, HBA 10, HBD 2, PSA 118.05, QED 0.43
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N5CCN(CCO)CC5)C4)cc1F)(C3)C2
InChIKey: LGRHRNNEYSXOLS-GVDMGERRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 569.77, ALogP 4.04, HBA 5, HBD 3, PSA 88.15, QED 0.46
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(OC)cc2)cn1
InChIKey: UNXQXLFIXZKRCS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 15 mins by fluorescence based microplate analysis
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.38, ALogP 1.74, HBA 6, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): CCn1cc2cc(NC(=O)c3cc(C4CC4)nc4c3cnn4CC)ccc2n1
InChIKey: JHHXMYJWACAHAQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.45, ALogP 3.95, HBA 6, HBD 1, PSA 77.63, QED 0.57
Compound (SMILES): COc1cccc(Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: DGKHBCZFSOUDSM-NSHDSACASA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 373.41, ALogP 0.28, HBA 9, HBD 2, PSA 103.31, QED 0.64
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)C)cccc12
InChIKey: PUQVZTVXJSQDBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 371.53, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): C[C@H]1CCCN1Cc1cc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
InChIKey: ROSVZLGLNMZMRZ-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.49, ALogP 4.29, HBA 4, HBD 2, PSA 65.95, QED 0.55
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(CNC(=O)CCl)nc2cc1OCCCN1CCCC1
InChIKey: LYCUTFZTQSNVBE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 504.08, ALogP 3.47, HBA 7, HBD 2, PSA 78.96, QED 0.36
Compound (SMILES): O=C(NC1N=C(c2cc[nH]c(=O)c2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1
InChIKey: WSPYKCXSLYXEFJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.52, ALogP 1.75, HBA 6, HBD 3, PSA 115.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)OCC4)cc2)[C@H]1NC(C)=O
InChIKey: UCRWWERXAIBXNZ-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 492.62, ALogP 4.24, HBA 5, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](N)C(=O)O)c1
InChIKey: SHWMREXLKUXJMN-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 534.58, ALogP 0.22, HBA 10, HBD 4, PSA 182.92, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCS(=O)(=O)CC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: FANXORWXGHTGTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.55, ALogP 0.55, HBA 9, HBD 3, PSA 153.28, QED 0.47
Compound (SMILES): O=c1[nH]c2ccsc2c(=O)n1O
InChIKey: PPUWOFYPBMFNQL-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2cnccc21
InChIKey: FRVQTQCZMLNNKD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)c2ccccc2oc1=O
InChIKey: NJJDBBUWWOAOLD-PCCVJEDISA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.5, ALogP 6.46, HBA 3, HBD 1, PSA 50.44, QED 0.43
Compound (SMILES): Cl.Cl.Fc1ccc2[nH]c3c(c2c1)CCCC3NCCC1CCCNC1
InChIKey: LXDPEBURBDTSGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 315.44, ALogP 3.66, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2Cl)cc1C(=O)NCCN
InChIKey: SUSNYJCMJGLAJE-HXUWFJFHSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.48, ALogP 6.11, HBA 4, HBD 2, PSA 78.67, QED 0.35
Compound (SMILES): CCn1cc(Nc2ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n2)cn1
InChIKey: FZXCMDCBYNHJBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.46, ALogP 3.35, HBA 9, HBD 3, PSA 115.8, QED 0.45
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2C1=O
InChIKey: MHAXOUSKWBGTLI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 5128 nM (pChEMBL 5.289999961853027)
Descriptors: MW 467.57, ALogP 4.63, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3CC1CCCCC1
InChIKey: MTCFGJKOTGKIKG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 345.45, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c([C@H]2CCCN(CC(=O)N3CCOCC3)C2)n1
InChIKey: ASLVPINRVZODSB-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): Cc1nn2cc1CN(C)N1CCC(CCNC(=O)c3nn(C)c4ccc(cc34)Nc3nccc-2n3)CC1
InChIKey: XPBKSKFIPQUZAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 500.61, ALogP 2.79, HBA 10, HBD 2, PSA 109.03, QED 0.38
Compound (SMILES): CC(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: HDECCSFBZMURDI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 298.3, ALogP 2.19, HBA 5, HBD 4, PSA 106.44, QED 0.54
Compound (SMILES): Cc1nc2c(F)cc(-c3c[nH]c4ncc(-c5cccc(S(C)(=O)=O)c5)cc34)cc2n1C(C)C
InChIKey: BGVXXZYIFNOSOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.55, ALogP 5.68, HBA 5, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3nn(C)cc23)s1
InChIKey: ZUJWHMJORZBOHW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.06, HBA 8, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): CN(c1ccc(N2CCOCC2)c(F)c1)c1ccnc(Nc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1
InChIKey: XKZIVGBNMQBNTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.59, ALogP 5.09, HBA 8, HBD 3, PSA 111.3, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OS(=O)(=O)[O-])c4cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OS(=O)(=O)[O-])c4cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c34)cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MBZJFQJPRKRZES-UHFFFAOYSA-H
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1365.24
Compound (SMILES): CC(C)Oc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: BRPJYOLLZGXNFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.55, ALogP 5.28, HBA 5, HBD 1, PSA 67.7, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2ccc(O)cc2O)cs1
InChIKey: HKDRCAXYUSCUNE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 318.4, ALogP 3.28, HBA 5, HBD 3, PSA 82.45, QED 0.81
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(N2CCOCC2)nn1
InChIKey: VSBPOIDCQWGBDV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.31, ALogP 1.54, HBA 6, HBD 2, PSA 104.65, QED 0.85
Compound (SMILES): CCOc1ccc([C@H](CF)NC(=O)C2CC23COc2ccc(F)cc23)cn1
InChIKey: UJYYCFJNAPVVLN-NGEICVOHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.39, ALogP 3.1, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-KJHMZRPRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2Cc2ccc(C(=O)O)cc2)c1
InChIKey: WLAMQQAMXHXTLQ-XMURTRJZSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 457.57, ALogP 5.73, HBA 3, HBD 3, PSA 83.36, QED 0.44
Compound (SMILES): c1ccc(CNc2nc(N3CCCCC3)c3nccnc3n2)nc1
InChIKey: DCMNOXVCEYBBDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.39, ALogP 2.42, HBA 7, HBD 1, PSA 79.72, QED 0.79
Compound (SMILES): O=C(CN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NO
InChIKey: CSIZQWKXCFLTNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.3, ALogP 1.67, HBA 6, HBD 5, PSA 139.45, QED 0.33
Compound (SMILES): CC(CN)Cc1cccc(OCC2CCCCC2)c1
InChIKey: ADHIGIHNJCAGRG-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.41, ALogP 3.78, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4c(C)cc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: WXSCWALBMUCMAB-IIBYNOLFSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.82, ALogP 4.12, HBA 6, HBD 2, PSA 109.08, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(N5CCC5)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GVJMFHDJGPYKLA-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.51, ALogP 0.28, HBA 12, HBD 4, PSA 169.47, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)c1cc(/C=C/C(=O)O)cc(-c2ccc(Oc3ccccc3)cc2)c1)c1ccccc1
InChIKey: XTTKCGIKODRDGM-TWUYPRELSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.56, ALogP 7.12, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): COc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)CC1)C2
InChIKey: XSVLQUPXLDCENB-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.06, ALogP 4.66, HBA 9, HBD 2, PSA 116.07, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CCCCO
InChIKey: SLRUEOQSYWTDPD-VWYCJHECSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 288.34, ALogP -1, HBA 6, HBD 3, PSA 113.09, QED 0.41
Compound (SMILES): O=C1COc2ccc(N3CC(CCCNC4Cc5ccc(F)cc5C4)OC3=O)nc2N1
InChIKey: GXNUHOMLWCVICO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.45, ALogP 2.41, HBA 6, HBD 2, PSA 92.79, QED 0.69
Compound (SMILES): O[C@H](CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: DLLHDEONAMMACT-JOCHJYFZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LZWCHYNAGJHYNY-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 3282.74
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCCOC(=O)c1no[n+]([O-])c1C
InChIKey: ZMNSGHBTORTAQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 567.67, ALogP 3.98, HBA 10, HBD 1, PSA 137.49, QED 0.17
Compound (SMILES): c1ccc(-c2n/c(=N\C3CC3)sn2-c2ccccc2)cc1
InChIKey: RMKXBGVMMKASOY-ISLYRVAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 293.4, ALogP 3.66, HBA 4, HBD 0, PSA 30.18, QED 0.72
Compound (SMILES): CC(C)C1(CCN(Cc2ccc3[nH]ccc3c2)C(=O)c2ccco2)CCOC(C)(C)C1
InChIKey: ZINVDNUBHMREEV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.57, ALogP 6.02, HBA 3, HBD 1, PSA 58.47, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1O
InChIKey: UKGWRHCFYMRBSG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 256.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.38, ALogP 1.9, HBA 5, HBD 3, PSA 119.83, QED 0.68
Compound (SMILES): Cc1ccc(CNc2nc(N[C@@H]3CCCC[C@H]3N)nc3c2cnn3C)cc1Cl
InChIKey: CEJWUCHTTZFVLC-IAGOWNOFSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 8583 nM (pChEMBL 5.070000171661377)
Descriptors: MW 399.93, ALogP 3.62, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): COC1=CC(=O)c2c(cc3c4c(cc5c(c24)OCO5)CCN3C)C1=O
InChIKey: WDTZOTKRAGAZDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 337.33, ALogP 2.47, HBA 6, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: KUAAAOFBHQLFAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 433.42, ALogP 5.14, HBA 6, HBD 2, PSA 89.03, QED 0.42
Compound (SMILES): COCCNCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)nc1OC
InChIKey: UNZLSDURHSPFSN-QHCPKHFHSA-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 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 496.99, ALogP 4.98, HBA 7, HBD 1, PSA 71.07, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc(O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: UPQFZLDCRKZQPY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.23, ALogP 3.08, HBA 5, HBD 5, PSA 154.38, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1OC1CCN(C)CC1
InChIKey: UIFQNGDKAKLZMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.66, ALogP 6.51, HBA 7, HBD 2, PSA 92.52, QED 0.25
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C3CCCCC3)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: OGAJMWNZSGWJTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 550.75, ALogP 4.86, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccc4Cl)CC3)C(=O)C12
InChIKey: AHOOAVKYZNZARG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor assessed as stimulation of [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.18, ALogP 6.06, HBA 5, HBD 0, PSA 60.93, QED 0.23
Compound (SMILES): Cc1cc([C@H]2CN(c3ccc4c(N)nncc4c3)CCN2c2cccc(F)c2)no1.O=C(O)C(F)(F)F
InChIKey: YQFRFBDKPJGAGN-ZMBIFBSDSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.45, ALogP 3.72, HBA 7, HBD 1, PSA 84.31, QED 0.56
Compound (SMILES): O=C1CCC(CSc2ccccn2)C(=O)N1
InChIKey: IDDMGIZANZXQLO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 236.3, ALogP 1.23, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): C[C@](O)(Cn1cc(/C=N\O)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LBTJEKMZLWRWSC-HIANKKKTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.38, ALogP 3.87, HBA 6, HBD 3, PSA 110.64, QED 0.24
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
InChIKey: SQDISDISQIKKSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.89, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.58
Compound (SMILES): C=C(CO)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIKey: VGVMDGHRWDIIIO-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 414.54, ALogP 5.26, HBA 5, HBD 1, PSA 72.83, QED 0.26
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cccc(CNc3n[nH]c4ccccc34)c2)CC1
InChIKey: RSZGRUMBBTYYRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7698 nM (pChEMBL 5.110000133514404)
Descriptors: MW 518.42, ALogP 4.54, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3OCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: RYFVPISJNRIYPE-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.3, ALogP 1.92, HBA 5, HBD 4, PSA 128.3, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(-c3ccsc3)c2)c1
InChIKey: JWZQJJPYGUWBTR-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.37, ALogP 4.7, HBA 4, HBD 3, PSA 60.69, QED 0.61
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3cccc(C4CC4)c3)nc21
InChIKey: WDHIEDXLBUQDFL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.51, ALogP 3.56, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C(c1ccc(/N=N/c2ccc(F)cc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: MMMZJYCVCIZISB-ZQHSETAFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.9, ALogP 6.9, HBA 4, HBD 0, PSA 49.96, QED 0.32
Compound (SMILES): N#Cc1ccc(N(n2cnnc2)C(F)(F)c2ccc(O)cc2)cc1
InChIKey: PDFRGJVRHDHFTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 297.17 nM (pChEMBL 6.53000020980835)
Descriptors: MW 327.29, ALogP 2.87, HBA 6, HBD 1, PSA 77.97, QED 0.75
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H](n2c(-c3cc(Cl)cc(Cl)c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
InChIKey: DONDBHNQFVWNAD-WZONZLPQSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 564.47, ALogP 5.13, HBA 5, HBD 3, PSA 119.11, QED 0.29
Compound (SMILES): COC(=O)[C@@]1(O)[C@@H](C)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: PGUUDPJCTHCJOY-LYSHECOTSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant AAK1 (unknown origin) using AP2M1 peptide as substrate by ADP-Glo kinase assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 481.51, ALogP 3.9, HBA 7, HBD 2, PSA 94.72, QED 0.35
Compound (SMILES): CN1CCN(c2cc(-c3cccnc3)cc(CC3CCCCC3)n2)CC1
InChIKey: BSASZKDHQFRXLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.51, ALogP 4.02, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCC(F)(F)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: IFIDMMTYZCRPCA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 466.49, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4ccccc4)c23)C1
InChIKey: MOYRDZMEZHFJDU-WCQYABFASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 341.85, ALogP 3.45, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): O=C(O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: ITTMQKTZSHCLCU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(Nc3nc(C)cs3)ccc2C)cc1
InChIKey: KKDBNCNAZBIFHA-IOWSJCHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 636.84, ALogP 5.56, HBA 8, HBD 3, PSA 120.86, QED 0.17
Compound (SMILES): O=C(O)c1cc(Br)ccc1NCCc1c[nH]c2ccccc12
InChIKey: GWBAJFXUTFQGQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.22, ALogP 4.28, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2C(F)(F)F)o1
InChIKey: SAIPDXPIJPBWOT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 610.6, ALogP 5.1, HBA 10, HBD 3, PSA 155.12, QED 0.17
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccccc2)cc1.[I-]
InChIKey: FXQHGEZNRYHOBY-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 298.45, ALogP 4.61, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4Br)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: DRQJKDHDNUZITN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 636.94, ALogP 6.23, HBA 9, HBD 4, PSA 134.67, QED 0.16
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)[C@H](C)C1
InChIKey: AOICGPVTFRAGAX-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 446.48, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CN(C)Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: NDIYKDSFTRRTBF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 527.56, ALogP 3.22, HBA 8, HBD 1, PSA 113.15, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNS(=O)(=O)CCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: YJUQOPPJKJBQQN-GMIOVBLFSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 715.71, ALogP -5.23, HBA 20, HBD 8, PSA 317.13, QED 0.09
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cccc2ccn(Cc3ccccc3)c12
InChIKey: NKSGATNIAQTKIG-ZWYCGJAQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): Nc1ncc(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIKey: JBULMVJCNFOSIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.4, ALogP 1.58, HBA 9, HBD 1, PSA 112.17, QED 0.83
Compound (SMILES): O=C(CNCc1ccc(OCc2cccc(Cl)c2)cc1)NCc1ccccc1
InChIKey: IEDFCNZXCUMEMQ-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.9, ALogP 4.33, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4ccccc34)c(CCNC(C)=O)c2c1
InChIKey: UXAXGLKIWHNURD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 358.44, ALogP 4.68, HBA 2, HBD 2, PSA 54.12, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1/C=C/c1cc(Br)c(OC(=O)c2c(F)cccc2F)c(Br)c1
InChIKey: JIPQZQATZDEKDS-VOTSOKGWSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Covalent inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.15, ALogP 6.22, HBA 3, HBD 1, PSA 54.98, QED 0.33