lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CC#N)cc1
InChIKey: QQNKCRHOPLCSPT-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 575.67, ALogP 4.03, HBA 7, HBD 3, PSA 137.72, QED 0.19
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4Cl)cc3)ccc2c1.[Cl-]
InChIKey: WKZQMDTZAXHJRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.89, ALogP 5.09, HBA 2, HBD 1, PSA 42.21, QED 0.47
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(OCC2CC2)c1
InChIKey: OWGIRXWJLSEZCQ-YBEGLDIGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.37, ALogP 3.36, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PISSFWBOUOULPD-NHOUYVBISA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3258.8
Compound (SMILES): C/C(=N\CCO)c1c(O)c2ccccc2[nH]c1=O
InChIKey: HYUUHZCDFKOGPB-RIYZIHGNSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.03, HBA 4, HBD 3, PSA 85.68, QED 0.71
Compound (SMILES): COc1cc(C)ccc1N1C(=O)[C@H]2[C@@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O
InChIKey: MSCFYEKFCHLNCM-WXFUMESZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.5, ALogP 4.01, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)c1cccc(C(F)(F)F)c1
InChIKey: XWSOAVQNXFDLPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.44, ALogP 4.85, HBA 4, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): CCCN(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1ccccc1
InChIKey: SMPWWFQZWFWYBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 423.53, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.51
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WRMLHFIPUNMIQC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells by Luminescence Glo assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.36, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc(F)c3)n2)ccc1O
InChIKey: QEQLJGZXUZIUSH-JMQWPVDRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 cells incubated for 30 days by thioflavin T based fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.49, ALogP 5.78, HBA 6, HBD 2, PSA 76.74, QED 0.37
Compound (SMILES): NCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: OAUOUODYDIVWSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.57, ALogP 0.75, HBA 10, HBD 3, PSA 137.9, QED 0.21
Compound (SMILES): Cc1[nH]nc2c1C1(C(=O)N(C)c3ccc(F)cc31)C(C#N)=C(N)N2
InChIKey: PCLLMFIKNQZIHK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.32, ALogP 1.24, HBA 5, HBD 3, PSA 110.83, QED 0.67
Compound (SMILES): N#Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: OEYHDFBDGFEAHO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.49, ALogP 2.96, HBA 7, HBD 0, PSA 87.18, QED 0.67
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)cnn1
InChIKey: BKPGMTIEQISJPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.43, ALogP 3.64, HBA 5, HBD 2, PSA 78.35, QED 0.55
Compound (SMILES): O=c1[nH]nc(-c2ccc(C3CC3)cc2)o1
InChIKey: JQQMPALFPYZWPO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 202.21, ALogP 1.91, HBA 3, HBD 1, PSA 58.89, QED 0.81
Compound (SMILES): O=C(O)[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: RCYSNIJFSYQHQK-YDNXMHBPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 553.54, ALogP 5.61, HBA 7, HBD 2, PSA 112.83, QED 0.32
Compound (SMILES): Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CCC34CCNCC4)nc2nn1
InChIKey: GXZKNIWTWBZQSS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 419.51, ALogP 3.18, HBA 8, HBD 3, PSA 102.85, QED 0.47
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2cccnc2c1
InChIKey: YGGGFAQVXHMPDF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.3, ALogP 3.79, HBA 4, HBD 2, PSA 97.16, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DOEOECWDNSEFDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 525.66, ALogP 5.31, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: UGLRAHNKSOSORS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 570.76, ALogP 4.92, HBA 7, HBD 0, PSA 58.02, QED 0.18
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(-c3ccc(C)cc3)cc2)co1
InChIKey: NORGTHMMGPAEPQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.44, ALogP 6.38, HBA 3, HBD 0, PSA 35.26, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
InChIKey: RVQZJKYXPOLRGT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 546.66, ALogP 3.6, HBA 11, HBD 1, PSA 145.51, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIKey: RGEHEZQEUQCGHU-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.65, ALogP 4.66, HBA 9, HBD 1, PSA 98.3, QED 0.32
Compound (SMILES): O=C(c1cnn(-c2ccccc2)c1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: AVJCFQZEYNAZKI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 342.4, ALogP 3.55, HBA 3, HBD 1, PSA 53.92, QED 0.61
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: VZRXMIRZKAFQFR-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) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 32.03 nM (pChEMBL 7.489999771118164)
Descriptors: MW 532.67, ALogP 0.27, HBA 11, HBD 1, PSA 116.26, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIKey: KNHMRRFNHCTVGR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.53, ALogP 3.91, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1)C1CC(F)(F)C1
InChIKey: ZYDOSSWKZQWNHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated ("100% control") forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (luM top) was run to serve as a positive compound control.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.48, ALogP 3.84, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC)c3)ccc12
InChIKey: WVNLRNRDQZGYRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 412.45, ALogP 4.62, HBA 4, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): CCCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: BIVUYCYDQQQDIT-XYWHTSSQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.65, ALogP 5.24, HBA 6, HBD 3, PSA 100.01, QED 0.44
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cncn3)cc2)n1
InChIKey: NTVCUWWTUPIBEG-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.47, ALogP 1.8, HBA 8, HBD 1, PSA 116.8, QED 0.6
Compound (SMILES): Cc1nn(C)cc1-c1c(N)nn2ccc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12
InChIKey: KJKFZLSFFHPRNL-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: HIMKSCAYILRYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.47, ALogP 2.42, HBA 7, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIKey: ZOJVDXWVVGFWSE-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)NC2COc3ccc(Br)cc3C2)cc1Cl
InChIKey: BLXVWQYQQNUFOP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.68, ALogP 4.24, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NC1(C#N)CC1
InChIKey: OSUGJHDCNKZEDV-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 359.47, ALogP 2.03, HBA 5, HBD 2, PSA 99.81, QED 0.81
Compound (SMILES): CN1CC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.Cl
InChIKey: DHXWXFLBBFZAPX-JGUILPGDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.53, ALogP 5.15, HBA 3, HBD 2, PSA 43.7, QED 0.54
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: YSJVJAKPIGRETQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.54, ALogP 5.97, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3ccc(Cl)cc3Cl)nn(-c3ccccc3F)c2O1
InChIKey: LUXFCYIXVWEFGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.38, ALogP 3.58, HBA 7, HBD 1, PSA 84.66, QED 0.5
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: ZIJVLVUPDVUSMA-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Omnia Assay: Omnia Assay Protocol for Potency Assessment Against FGFR 4 Enzyme. a) [FGFR4-WT]=10 nM, [ATP]=300 uM, [Y10-Sox]=10 uM (ATP KMapp 300 uM): A 10x stock solution of FGFR4-WT (PR4380C), (from Invitrogen, Carlsbad, Calif.) corresponding to method a in Table 7, was prepared as described below. Alternatively, a 10x stock solution of FGFR4-WT (F01-11G), (SignalChem, Richmond, BC) corresponding to method b in Table 7, was prepared as described below. A solution of 1.4xATP (AS001A) and 5x Tyr-Sox conjugated peptide substrate (KNZ3101) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM β-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of FGFR4 was pipetted into a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.), containing a 0.5 uL volume of 100% DMSO. The serially diluted compounds were prepared on a Tecan EVO100. A second addition of 10 ul of Tyr-Sox FGFR4 substrate was added to each well and the kinase reactions were started with the addition of 35 uL of 1.4xATP. The reactions were monitored every 71 seconds for 240 minutes at λex360/λem485 in a Synergy plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to ~60 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (seconds) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response (Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.)).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.37, ALogP 2.8, HBA 9, HBD 2, PSA 116.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)NC1CCCCC1
InChIKey: UJSBBPJVNSFMNR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 4, PSA 98.91, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2cccs2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: VCOVRRCZLNJXTD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 855.01, ALogP 4.39, HBA 13, HBD 2, PSA 194.79, QED 0.15
Compound (SMILES): COc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.O=C(O)C(F)(F)F
InChIKey: YUQSQXVZLGSUAI-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 219.28, ALogP 1.69, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(OCC3CC4(CNC4)C3)c(F)c2)c2cnc(N)nc21
InChIKey: VVQLDTRDFAVTLT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.42, ALogP 2.13, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(C)(C)CC)c1
InChIKey: KNLSRPDHLJOJFO-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 550.7, ALogP 5.86, HBA 6, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: JEMMDEIMNKQOAW-KPLLRRJNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 531.76, ALogP 0.61, HBA 11, HBD 5, PSA 198.38, QED 0.23
Compound (SMILES): CCNC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: ZTDUAAMBQLCQSR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as inhibition of GSK170-induced current in absence of extracellular calcium by whole cell patch-clamp method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.23, ALogP 4.1, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): CC(SC(C(N)=O)C1CCCC1)c1cccc(C(F)(F)F)c1
InChIKey: HVJVSQJULYXJGV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 331.4, ALogP 4.54, HBA 2, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)cn1)c1ccc(Cl)cc1
InChIKey: GTTBSQCOYYZQIY-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: PAAJIYKUPXDEQX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.84, ALogP 2.44, HBA 5, HBD 0, PSA 62.99, QED 0.8
Compound (SMILES): CCOC(=O)COc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: JBRRFBWVTWOPNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 3.95, HBA 6, HBD 0, PSA 61.31, QED 0.65
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: HTYUJAPSAJUBKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 134.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 526, ALogP 4.95, HBA 5, HBD 4, PSA 122.01, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: HHNLYSCYFKASFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.38, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: OGNKDTMANILGIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H]2CCCc3ccccc32)c1=O
InChIKey: KKEDMLWTOJTAAN-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 414.51, ALogP 3.92, HBA 5, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): O=C(CN1CCCc2ccc(O)cc21)N1CCCCC1
InChIKey: URNAKSFKTWSPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 274.36, ALogP 2.16, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1)N(CCO)CCO
InChIKey: VHGXEZYVXBIELC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 504.48, ALogP 3.35, HBA 6, HBD 2, PSA 89.79, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: WVJOLCKEOVWBBZ-UXTPEBOCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1226.46
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Br)cc2)c(F)c1
InChIKey: HNZSVOGMFQIOKE-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 440.24, ALogP 3.14, HBA 3, HBD 3, PSA 79.46, QED 0.68
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): CC(C)n1cc(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)cn1
InChIKey: NUHWESDXRIWNIQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.34, ALogP 4.3, HBA 4, HBD 3, PSA 88.05, QED 0.66
Compound (SMILES): C[C@H]1CCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJCJKPOMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged TRKA G667C mutant (unknown origin) (486 to 786 residues) expressed in Escherichia coli using poly-EAY substrate incubated for 60 mins in presence of [gamma33P]ATP by liquid scintillation method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZZQQEFZZPIEFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c(O)c1
InChIKey: UXAIEWGYPKPAOR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.36, ALogP 1.87, HBA 8, HBD 2, PSA 98.75, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)c3sc(-c4ccccc4)nc3C)nc(N)c2C#N)cc1
InChIKey: NPQVWIBTCGJRNL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 33140 nM (pChEMBL 4.480000019073486)
Descriptors: MW 473.58, ALogP 5.01, HBA 9, HBD 1, PSA 114.78, QED 0.23
Compound (SMILES): O=C(C1CC(Br)=NO1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: NUCJSENGDUANOF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.22, ALogP 4.72, HBA 4, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncncc23)[C@@H](C)C1
InChIKey: NRKKMSUKSNWSAW-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.49, ALogP 3.53, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: RFBVAPKFIKKREU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.42, ALogP 3.8, HBA 5, HBD 1, PSA 95.05, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(Cl)cc1
InChIKey: HPGOWAAEARVHKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.86, ALogP 2.96, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): COc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(Br)c1C(=O)Nc1ccnc(C(N)=O)c1
InChIKey: JHJCGKNBSQFFOU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.26, ALogP 5.91, HBA 6, HBD 2, PSA 112.77, QED 0.33
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCC(N5CCCC5)CC4)CC3=O)cc2n1
InChIKey: OUSNTMLPKJUJQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 628.85, ALogP 4.48, HBA 10, HBD 0, PSA 82.86, QED 0.3
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: AFRQOBLZFLKYFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.94, ALogP 3.95, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(O)c(C(=O)O)c2)c1
InChIKey: OYQDTWYQUUSOMG-FOCLMDBBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIKey: TUWMXWLMGCVMOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 435.48, ALogP 2.87, HBA 7, HBD 2, PSA 107.37, QED 0.62
Compound (SMILES): Cn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: AUSIWDVLYSFDBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.39, ALogP 2.31, HBA 7, HBD 2, PSA 107.41, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: LGRZRSVGTUGTLW-KFRGQKCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed in human A431 cells measured after 1 hr by gamma counter analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1449.58
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1cc2ccccc2[nH]1)C(=O)O
InChIKey: FQNIUXUNSQHPLW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 520.55, ALogP 1.92, HBA 10, HBD 5, PSA 187.7, QED 0.14
Compound (SMILES): COc1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIKey: LGIGAIOVFDWLSY-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.35, ALogP 2.68, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): Nc1nc(C[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ZCLSSXZJTKIQJC-HTAVTVPLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.44, ALogP 3.84, HBA 6, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1
InChIKey: XUJMNOQMXWVXQE-KPPAQSJOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 assessed as reduction in methyltransferase activity using histone 4 peptide as substrate in presence of [3H]SAM incubated for 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1101.34
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: MGVJORWMZBFGFB-BYSQADMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 4.21, HBA 6, HBD 1, PSA 77.98, QED 0.65
Compound (SMILES): NS(=O)(=O)NCCCNC(=O)/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: NCVCSRHBKQNPOT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by enzymatic assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 367.79, ALogP -0.02, HBA 5, HBD 5, PSA 145.91, QED 0.16
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)cnc21
InChIKey: NIWQZRKLKJGSBU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC5CC5)C4)c3)n2)cn1
InChIKey: QFBYABPLOBJITK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.49, ALogP 2.33, HBA 9, HBD 0, PSA 92.86, QED 0.48
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)[C@H](OC(=O)c4ccc(F)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: FVPYEAORCOKOLV-MHZLTWQESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 550.56, ALogP 6.53, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
InChIKey: FSTXIWXRPYKCFE-KQQMQGIYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubated for 15 mins prior to RANTES addition and measured for 120 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 914.15, ALogP 5.63, HBA 11, HBD 5, PSA 197.91, QED 0.07
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)ccc1N
InChIKey: AXBUMSWYJVFITQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.38, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc4c(c3)C(=O)N(C)CC4)CC2)cc1
InChIKey: AXTPDHOKNPRWNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.91, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CC(C)(C)[C@](C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PVQDTNRTSUTFFF-QGAFQXIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.2184 nM (pChEMBL 9.65999984741211)
Descriptors: MW 453.62, ALogP 3.76, HBA 5, HBD 3, PSA 73.16, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1cccc(F)c1)[C@@]21CSc2ccccc2C1=O
InChIKey: VPCJSDMYVQSWBN-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 501.6, ALogP 5.09, HBA 6, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc3c2CCC3=O)n2nc(C3CC3)nc12
InChIKey: FPGDJOTYUNWKJK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.36, ALogP 3.41, HBA 5, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1cc(CCN)cc(C)c1Cc1ccc(N)cc1
InChIKey: CEFAWJKWFUWYDL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 254.38, ALogP 2.98, HBA 2, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)C1CCCCC1
InChIKey: PJXPBTJMFSJDRW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.32, ALogP 2.14, HBA 6, HBD 1, PSA 86.69, QED 0.9
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(N7CCCCC7)cncc6[nH]5)n[nH]c4cn3)c2)C1
InChIKey: SJBQBRSCJCHBQL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.57, ALogP 4.79, HBA 7, HBD 2, PSA 102.51, QED 0.35