lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1
InChIKey: QGVCKHKIVVTFLX-HSZRJFAPSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 632.13, ALogP 5.85, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(N3CCC(N4CCOCC4)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: BXKMPBRSKYRFNY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 26.06 nM (pChEMBL 7.579999923706055)
Descriptors: MW 743.83, ALogP 6.08, HBA 9, HBD 2, PSA 113.33, QED 0.24
Compound (SMILES): CNCCc1cccc(Nc2ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n2)c1
InChIKey: ZTTCAXFHAZOKBW-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.54, ALogP 3.89, HBA 8, HBD 4, PSA 110.01, QED 0.33
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(CN4CCOCC4=O)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CBLISIIXOMPZFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 547.56, ALogP 3.88, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COc1cncc(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIKey: FJPUCPCKPBWTPK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.2, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-SNVBAGLBSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: LTQYRMOUYIPSEO-WOPDTQHZSA-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 288.39, ALogP 0.42, HBA 5, HBD 3, PSA 101.65, QED 0.56
Compound (SMILES): CC(=O)OCC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MDJRZSNPHZEMJH-QDKNAGORSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.52, ALogP 4.06, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): CCC1(CC)CC(OCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)(c2ccccn2)CCO1
InChIKey: WUGBPBCNJHXWRP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 506.61, ALogP 5.29, HBA 6, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1Cl
InChIKey: JARALGGTYJESJK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.81, ALogP 4.3, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc[nH]c(=O)c2)s1
InChIKey: VFNTXYNJBNFLFV-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 343.37, ALogP 1.86, HBA 7, HBD 2, PSA 109.86, QED 0.75
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1Cl
InChIKey: BNSLCCULUHMZBQ-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 421.03, ALogP 4.24, HBA 3, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC4CC4)CC[C@H]3[C@H]12
InChIKey: JZGJNLKMLNGEQW-NJJMPPFPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.68, ALogP 5.18, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): COc1ccc(Cc2cn[nH]c2)nc1-c1cccc(OC(F)F)c1
InChIKey: WHSWCOMEGRNNFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 331.32, ALogP 3.67, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: GPIMJZTXLZBHIK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.35, ALogP 4.08, HBA 4, HBD 3, PSA 73.83, QED 0.53
Compound (SMILES): OCCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: JBFFDMMVCJCHOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 338.34, ALogP 1.72, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CNCC(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: HGTFCBWJNHBFEG-UHFFFAOYSA-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 by HTRF assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.48, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCOCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: XXIGPMYXABVGBW-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.06, ALogP 4.81, HBA 10, HBD 4, PSA 126.83, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DESIQPPUUHXPJO-UHFFFAOYSA-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 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 595.64, ALogP 3.62, HBA 11, HBD 1, PSA 132.43, QED 0.26
Compound (SMILES): c1cncc(-c2c[nH]c3ncc(NCc4ccc(N5CCOCC5)cc4)cc23)c1
InChIKey: UZJKOTRQSWFPDC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.47, ALogP 4.07, HBA 5, HBD 2, PSA 66.07, QED 0.54
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: CHPOIFDTUJGSBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.74, ALogP 3.66, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCC(O)CC3)cc2F)ncc1Cl
InChIKey: KNDYQQGVZLFEQO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 531.96, ALogP 5.04, HBA 7, HBD 4, PSA 116.24, QED 0.32
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: VOHPOYBFHKASJS-ISVAXAHUSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.21, ALogP 4.22, HBA 3, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): NS(=O)(=O)n1ccc(-c2ccc(F)cc2)c1C(=O)O
InChIKey: IDOBAPQERIMOPF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 284.27, ALogP 1.04, HBA 4, HBD 2, PSA 102.39, QED 0.88
Compound (SMILES): CC(C)(O)[C@H]1C[C@@]23CC[C@]1(O[11CH3])[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: OIJXLIIMXHRJJH-OOYGVOESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu-opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): Cl.O=C1CSC(c2ccc(Cl)cc2Cl)N1CCNC1CC1
InChIKey: CDAFNBIGXKWESR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.27, ALogP 3.32, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(c3ccc(Nc4c5ccccc5nc5ccccc45)cc3)CC2)cc1
InChIKey: PWVMTVYEKUNIRK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 556.66, ALogP 8.32, HBA 4, HBD 1, PSA 31.4, QED 0.21
Compound (SMILES): NC(Cc1ccccc1)Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: BRGNOTSAHIFXNW-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 452.52, ALogP 2.38, HBA 7, HBD 2, PSA 106.79, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(N(C)C)c4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: LHHACVJHUJVMLD-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: YEWPTBGCBXUCQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 792.18, ALogP 10.52, HBA 5, HBD 1, PSA 72.8, QED 0.16
Compound (SMILES): CN(C)c1ccc(-c2c3c(c(NC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)c4c2CCC4)CCC3)cc1
InChIKey: JCFPLMXSAWZRBJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.66, ALogP 4.73, HBA 6, HBD 3, PSA 111.88, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-KRFVKYSKSA-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 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C[C@@H]1[C@@H](OC(=O)C(C)(C)c2ccncc2)C[C@H]2C[C@@H]1C2(C)C
InChIKey: DTHXYOOKKNMAKX-UKMLZYKCSA-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 = 3845.92 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2C(C)C
InChIKey: JPPYMGGKCZLRLD-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.45, ALogP 2.1, HBA 8, HBD 1, PSA 89.98, QED 0.59
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(Br)cc3c2F)S(=O)(=O)N1
InChIKey: YVEATRODDMUDLE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using DiFMUP as substrate by absorbance based assay
Measurement: IC50 = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 375.18, ALogP 1.63, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3sccc23)cc1F
InChIKey: MGNOVOUJGFROFZ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.4, ALogP 6.15, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): c1cncc(-c2noc(-c3ncsn3)n2)c1
InChIKey: GPRKNDYIBVHHFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 231.24, ALogP 1.65, HBA 7, HBD 0, PSA 77.59, QED 0.67
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNC(C)(C)C(=O)O)cc3)o2)cccc1-c1ccccc1
InChIKey: HNKKDNHLGWNQAN-UHFFFAOYSA-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 by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.62, ALogP 5.87, HBA 7, HBD 2, PSA 97.48, QED 0.25
Compound (SMILES): CCn1c2ccc(CC(C)C(F)(F)F)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: KRKNVWALDZLSAD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 6.28, HBA 4, HBD 1, PSA 68.17, QED 0.29
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1Br)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: QRMZEMCBNNQZLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 696.51, ALogP 8.25, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): C#CCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OCCC=C)c3)nn2)s1
InChIKey: HKTOUVDXRKUEHB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.64, ALogP 4.38, HBA 8, HBD 2, PSA 118.99, QED 0.17
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1Cl
InChIKey: HYSHIQGBPLFICT-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 620.92, ALogP 7.06, HBA 6, HBD 2, PSA 113.45, QED 0.19
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCCO3)C2(C)C
InChIKey: DZQIIYYJVYOVLX-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.61, ALogP 4.51, HBA 7, HBD 1, PSA 92.81, QED 0.42
Compound (SMILES): COc1cncc(-c2ccc(NC(=O)Cc3cccc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: YIKSQMSLLBGJBD-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.51, ALogP 3.24, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)c3ccccc3O)cc2)cc1
InChIKey: KESOQBPYYVJUGA-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 32660 nM (pChEMBL 4.489999771118164)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: MVJWWJCOOWJARN-UURQXXMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1748.94
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6c(C(N)=O)cccc6[nH]5)c4)n3)cc2nn1C
InChIKey: IBWYFZTUWYBKBG-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 503.57, ALogP 4.83, HBA 8, HBD 3, PSA 130.64, QED 0.3
Compound (SMILES): C=CC(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1
InChIKey: BCOUWMNMZWWWBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCHL1 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 317.39, ALogP 3.4, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: PKFLZAFBNWONBS-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.48, ALogP -0.32, HBA 12, HBD 4, PSA 194.63, QED 0.26
Compound (SMILES): O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: XWZOEHNBVDLVSN-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.83, ALogP 3.38, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): COC(=O)c1sc(-c2cc3cc([N+](=O)[O-])cc(C#N)c3[nH]2)nc1C
InChIKey: KFUNBSSTXGCSAP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Binding affinity to XO (unknown origin) assessed as inhibition constant
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 342.34, ALogP 3.17, HBA 7, HBD 1, PSA 121.91, QED 0.44
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(N)n2)CC1
InChIKey: URXIHIMLSIMBST-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.4, ALogP 1.54, HBA 8, HBD 3, PSA 153.3, QED 0.54
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1Cl)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: MVPBHHITXNPUFJ-YGQOBNPJSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 650.13, ALogP 3.02, HBA 8, HBD 4, PSA 168.61, QED 0.23
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(C2)CS(=O)(=O)C3)c(C2CC2)c1
InChIKey: VEFGICRTEHGPPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.57, ALogP 3.95, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCN(CCO)CC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: ZAWVYSMIKFNSAS-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 591.72, ALogP 2.89, HBA 12, HBD 2, PSA 136.22, QED 0.36
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccncc1)CSC2)c1cccc2ccccc12
InChIKey: GVNKRMPJJSHUOI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.45, ALogP 4.42, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: UZICFNNDQYSEFG-ICUGJSFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 548.5
Compound (SMILES): CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NC3CC3)cnn12
InChIKey: HANGACPWNQHVPZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 353.39, ALogP 1.81, HBA 8, HBD 3, PSA 105.47, QED 0.62
Compound (SMILES): COc1cccc(-c2cc3cc(CN[C@@H](C)C(N)=O)ccc3o2)c1
InChIKey: RPFGLRICHYSYAU-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 5907 nM (pChEMBL 5.230000019073486)
Descriptors: MW 324.38, ALogP 3.07, HBA 4, HBD 2, PSA 77.49, QED 0.73
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3cc(F)ccc23)c2ccc(Cl)cc2OC)cc(OCCO)c1
InChIKey: YTXROYOKCRMVHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.94, ALogP 5.38, HBA 6, HBD 3, PSA 92.81, QED 0.25
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCC3(CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)c1nnc(C)n1-2
InChIKey: ZKMPZGMDXOECHS-SFCXHYMASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 821.45, ALogP 6.51, HBA 10, HBD 2, PSA 141.89, QED 0.19
Compound (SMILES): CC(C)(N)CCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: UZEICMNTLHFXNT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.56, ALogP 3.82, HBA 7, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): Cc1cc2nc3ccccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2cc1C
InChIKey: DNTKEJCWAJLRET-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.54, ALogP 5.5, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCC(=O)OC
InChIKey: VLFJNBWPDSYJKV-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 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.46, ALogP 1.08, HBA 10, HBD 1, PSA 116.28, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(C2CC2)ncn1
InChIKey: SEAAQBDCEFFTFY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 404.48, ALogP 2.48, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1cccc2ncccc12
InChIKey: WQWZCRCWXXGKCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccc(O)cc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WRJKPEGJLYJMOP-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 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.49, ALogP 2.27, HBA 8, HBD 3, PSA 113.03, QED 0.35
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cscc2C#N)s1
InChIKey: PQTKEFWVUUGCEE-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 357.42, ALogP 3.1, HBA 8, HBD 1, PSA 100.79, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)s2)cc1=O
InChIKey: DFCBCYSQFOUFPJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 585.04, ALogP 6.11, HBA 9, HBD 1, PSA 103.93, QED 0.24
Compound (SMILES): Cc1cc(Oc2ccc(OC(F)(F)F)c(Cl)c2)ccc1C1c2c(-c3cccc4[nH]c(=O)oc34)n[nH]c2C(=O)N1CC(C)(F)F
InChIKey: DMKHIAIUIHDZDT-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 634.95, ALogP 7.36, HBA 6, HBD 2, PSA 113.45, QED 0.18
Compound (SMILES): CC1(F)CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: GGHUYFPGWRWOHD-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 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.5, ALogP 2.6, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): Nc1nc2ccn(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: SFWGEZIIJBHIFT-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 473.51, ALogP 1.54, HBA 8, HBD 5, PSA 180.4, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(Cl)cc23)cc1
InChIKey: UPQZVBRFYIUELA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.83, ALogP 3.49, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21
InChIKey: XQYUWSGGMKTXIN-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 752.79, ALogP 2.88, HBA 15, HBD 5, PSA 266.22, QED 0.07
Compound (SMILES): Oc1cc2c3c(c1Cl)-c1ccccc1C[C@H]3NCC2
InChIKey: GBNNMKRWZDUAHL-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C (unknown origin)
Measurement: EC50 = 303.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 271.75, ALogP 3.46, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccccc1-c1csc(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)n1
InChIKey: ACBFPXOEGYVCCD-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.59, ALogP 5.07, HBA 7, HBD 2, PSA 114.46, QED 0.32
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](OC)CC2)s1
InChIKey: KWDZVUMBUMWCFL-BETUJISGSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.98, ALogP 4.69, HBA 9, HBD 1, PSA 108.35, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(O)c1-c1ccc(N2CC[C@H]3CCN(C)C[C@H]32)nn1
InChIKey: GYOVCZAATIVOCN-NVXWUHKLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by resazurin dye based plate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 349.44, ALogP 2.56, HBA 6, HBD 1, PSA 76.28, QED 0.9
Compound (SMILES): Cn1ccc2cc(C(Cc3ccc(Br)cc3)n3ccnc3)ccc21
InChIKey: XTSSQWFEJZYEKH-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 = 23.71 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.29, ALogP 4.97, HBA 3, HBD 0, PSA 22.75, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: CYEFIXIKLVTECL-ODLFYWEKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.39, ALogP 4.57, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CCCCCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: VFOBYLUVPUEWTG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.8, ALogP 6.94, HBA 8, HBD 2, PSA 118.99, QED 0.14
Compound (SMILES): CC(C)c1ccc(COc2ccc(CNCc3ccccc3)cc2)cc1
InChIKey: OIEIMOSJCQWQQZ-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.49, ALogP 5.68, HBA 2, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: NTOKJZKVBWGDBU-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 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.73, ALogP 2.68, HBA 6, HBD 2, PSA 117.96, QED 0.72
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1OC(F)(F)F
InChIKey: JJQAJXDMEVJIKI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.22, ALogP 2.7, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Cn1cc(-c2ccc(C(=O)Nc3cc(F)c(F)cc3C(=O)O)nn2)cn1
InChIKey: LLCOFUVYGHMDKW-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 = 20640 nM (pChEMBL 4.679999828338623)
Descriptors: MW 359.29, ALogP 2.11, HBA 6, HBD 2, PSA 110, QED 0.74
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TXFLUMOXIAMRMP-ZFWWWQNUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.41, ALogP 1.49, HBA 5, HBD 2, PSA 125.52, QED 0.67
Compound (SMILES): CCN1CCc2cccc(C(Cc3ccc(F)cc3)n3ccnn3)c21
InChIKey: JMMIUPHAXQEZCD-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 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.41, ALogP 3.63, HBA 4, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MIQBZIHTIZXTRS-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 494.54, ALogP 5.63, HBA 5, HBD 1, PSA 67.87, QED 0.37
Compound (SMILES): Cc1nc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)n1-c1ccncc1
InChIKey: JIKNIFOOSSGMHQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 <= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 447.52, ALogP 3.03, HBA 8, HBD 3, PSA 139.35, QED 0.53
Compound (SMILES): Cc1cccc2[nH]cc(C3=CCCNC3)c12
InChIKey: UIZDBLDTIJHWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: DRVMEECPEQTYLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.35, ALogP 5.76, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: CAQJECYJOOWDAI-QZUXPVMFSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 931.21, ALogP 9.78, HBA 10, HBD 4, PSA 183.94, QED 0.05
Compound (SMILES): CC(C)Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: IXXSIYQAELSUOO-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.7, ALogP 4.14, HBA 8, HBD 3, PSA 117.65, QED 0.42
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc3[nH]ncc3cc2OC)s1
InChIKey: ZEXKKKVDOBHEQB-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 396.43, ALogP 3.05, HBA 8, HBD 2, PSA 114.91, QED 0.53
Compound (SMILES): Cn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: FDMGAADQKLIBRB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.43, ALogP 4.91, HBA 8, HBD 1, PSA 86.86, QED 0.32
Compound (SMILES): CC1=NNC2OC(NS(=O)(=O)c3ccc(C)cc3)=C(C#N)C(c3ccccc3Br)C12
InChIKey: DQVPIJKAXGZXTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.38, ALogP 3.51, HBA 6, HBD 2, PSA 103.58, QED 0.69