lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C(C)C)n1
InChIKey: UXYMYKBAGNZCIG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.23, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(C(C)C)cc1
InChIKey: NQUBUNMTUDVRBJ-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 535.61, ALogP 6.04, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(O)cc1CC(=O)O
InChIKey: BMOVVZHVJRTDTD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.28, ALogP 2.44, HBA 4, HBD 3, PSA 104.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C(=O)OCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: OQDKYJBFAREBIO-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 58.43 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.45, ALogP 1.8, HBA 8, HBD 0, PSA 132.18, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(/C=N/NC(=O)c2cc(N3CCOCC3)nc(-c3cccc(O)c3)n2)cc1
InChIKey: QIXCKSONTDMMTH-ZVHZXABRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 462.47, ALogP 1.57, HBA 9, HBD 4, PSA 149.27, QED 0.24
Compound (SMILES): CCn1c(=O)n(CCc2ccc(OC)cc2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCc3ccc(OC)cc3)c(=O)n4CC)nc21
InChIKey: QSPDOXSSJZUJOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (118 to 399 aa) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 690.81, ALogP 3.43, HBA 14, HBD 2, PSA 163.82, QED 0.17
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(O)cc3)c(=O)c3ccccc32)cc1Cl
InChIKey: MQJIBWCCRRCRNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human recombinant S1PR1 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): O=C(C1CCCCC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PIWYKBWLGVWNFE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.6, ALogP 5.3, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): N#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DTDJOUMUGFQFTJ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.88, ALogP 3.87, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CCc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: URZFDLKDKFIRGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 422.49, ALogP 3.93, HBA 7, HBD 2, PSA 111.03, QED 0.64
Compound (SMILES): CCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: QNXFQJSPBRYODM-DFBJGRDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.57, ALogP 4.68, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(c1ccc(Cl)c(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: MJDIEXPYSWSNKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.91, ALogP 6.35, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl
InChIKey: FFMOPKLRQAOMEL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 543.05, ALogP 4.18, HBA 9, HBD 4, PSA 145, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: LSVQKOKEDVFVCV-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.25, QED 0.72
Compound (SMILES): O=C1N/C(=N\c2nnc(-c3ccccc3Cl)s2)S/C1=C\c1cccc(F)c1
InChIKey: OUDGAOWBOOEYAV-ZROIWOOFSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Binding affinity to full length His-tagged DENV-2 NS5 assessed as dissociation constant
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 416.89, ALogP 4.89, HBA 6, HBD 1, PSA 67.24, QED 0.62
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MTOLIKLMRZKDQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.75, ALogP 2.85, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccccn4)nnn23)cc1
InChIKey: RNAQNXQYZLMIPH-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SZCLBSHELXLOEC-OXOGCWQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 2969.59
Compound (SMILES): CC(=O)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UFKKCKSCFYIGCE-CYBMUJFWSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.36, ALogP 2.11, HBA 4, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)cc1F
InChIKey: CTGUWQKPQCKJMS-HNNXBMFYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Sc1cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c1)=NCN2
InChIKey: SJTPQEIPJLKMKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.48, ALogP 7.22, HBA 6, HBD 3, PSA 66.91, QED 0.27
Compound (SMILES): Fc1ccc2c(Cc3nncn3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: IKILUYGGNRRSKR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 324.36, ALogP 2.85, HBA 4, HBD 2, PSA 75.18, QED 0.57
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: XIPMIAQFOCCQEU-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 439.54, ALogP 3.58, HBA 8, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: AKZOFLGCSPMBPS-YAQNKXQCSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1057.26
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(N(C)C)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: AAVJURZPPGLDNV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 543.46, ALogP 6.82, HBA 5, HBD 1, PSA 62.66, QED 0.28
Compound (SMILES): C[C@@H]1CN(c2ccncc2F)CCN1C(=O)N[C@H](C)c1cccn2nccc12
InChIKey: XTFGBSSJYGEUTQ-HUUCEWRRSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 382.44, ALogP 2.85, HBA 5, HBD 1, PSA 65.77, QED 0.76
Compound (SMILES): CC(=O)N1c2ccc(F)cc2[C@H](Nc2cnc(C#N)cn2)C[C@@H]1C
InChIKey: NRFFGLXEJJPVPQ-ZUZCIYMTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.35, ALogP 2.79, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): CCOc1ccc2cc(-c3cccc(COc4ccc(OCC(=O)O)c(F)c4)c3)ccc2c1
InChIKey: SYIQWKCVIUYYRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.47, ALogP 6.09, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(OC)c1.Cl
InChIKey: UZUPBDVDHKDGQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): NC1=N[C@](CF)(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC1(F)F
InChIKey: FBVKBSWTWYVPIX-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.32, ALogP 3.54, HBA 5, HBD 1, PSA 73.39, QED 0.8
Compound (SMILES): Cc1nc(-c2cnc(NC3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: XUJIISUKTLKCLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 443.51, ALogP 4.08, HBA 8, HBD 2, PSA 110.61, QED 0.46
Compound (SMILES): O=C1OC(c2ccsc2)(c2cccc(NCC(F)(F)F)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VVVJAHAHCKUGOY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.97, ALogP 7.13, HBA 6, HBD 2, PSA 58.56, QED 0.34
Compound (SMILES): c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2
InChIKey: ADDFHWGEAOKELS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(F)cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: NMLHDTHHBGXPOE-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.55, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(Cn3ccnc3C(C)(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: SHCZNRIAHSPXEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.62, ALogP 4.35, HBA 8, HBD 1, PSA 103.18, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XLTFUCZYBMEULX-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 989.31, ALogP 8.9, HBA 6, HBD 4, PSA 157.02, QED 0.05
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1cc2ccccc2[nH]1
InChIKey: POKAJWKZWHHWTI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 310.4, ALogP 4.71, HBA 4, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc(Cl)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: JSAINPWSLSKISA-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 327.05 nM (pChEMBL 6.489999771118164)
Descriptors: MW 500.06, ALogP 5.16, HBA 5, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4ccncc4)c3)cc2)cc(C)c1Cl
InChIKey: WQQYJBQVLMERIB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: ILPWEAHQRAWJIU-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): Cl.O=C([C@@H]1CCCN(c2cccc(OC3(C(=O)N4CCNCC4)CC3)c2)C1)N(Cc1ccc(-c2cn[nH]c2)cc1)C1CC1
InChIKey: KTIOQNZZDLIHMR-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 568.72, ALogP 3.83, HBA 6, HBD 2, PSA 93.8, QED 0.41
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1cn(OC(=O)N(C)C)c2ccccc12
InChIKey: YDDBFPXJGMVSMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 151.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.61, ALogP 5.71, HBA 4, HBD 0, PSA 37.71, QED 0.49
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RMQLNSGIQUYFMI-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DZZXXJLXJQWTGY-WFXMLNOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 ( Ile34 to Cys660 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 658.1, ALogP 1.14, HBA 7, HBD 6, PSA 213.86, QED 0.15
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIKey: MNRSLKRGIPPDCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 488.64, ALogP 3.18, HBA 8, HBD 1, PSA 82.42, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: ROWGQEGFUGBKIY-YUAZUINTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 786.93, ALogP 1.3, HBA 9, HBD 7, PSA 229.49, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC(F)(F)F
InChIKey: LUSSWABATBMWDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 607.42, ALogP 7.13, HBA 7, HBD 2, PSA 94.48, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(NC)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)c1
InChIKey: OPJVDVBBEFQKJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 421.51, ALogP 3.41, HBA 8, HBD 5, PSA 132.54, QED 0.35
Compound (SMILES): C=CC(=O)N[C@H]1CCCC[C@H]1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: RJGCYKPVGXIOBM-CAYVGHNUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.39, ALogP 5.43, HBA 5, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): CCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: QUUYIUNMVCBKPD-MJBXVCDLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2Br)n(C2CCS(=O)(=O)C2)n1
InChIKey: VKBCGDYOAUEBLJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.2, ALogP 3.09, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1cc(Br)cc2cn[nH]c12
InChIKey: KBWBIFCXKBEJAW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: PIGHRURPFWHXDQ-VEABSNGSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.39, ALogP -2.11, HBA 6, HBD 9, PSA 176.82, QED 0.24
Compound (SMILES): CCNC(=O)C1=CC2C(c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cc(F)cc3C)=CN(C)C(=O)C2N1
InChIKey: PHYIZKVHYXNHDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-BD2 (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.62, ALogP 3.45, HBA 6, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: RKAOARSPWSCJAH-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 598.72, ALogP 0.33, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1
InChIKey: QTQGVRORJQFHEJ-HRWHDRTOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.42, ALogP 3.55, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1
InChIKey: ZJLGUUXMOOWUTC-HSTAZWAASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 535.61, ALogP 5.42, HBA 9, HBD 3, PSA 116.91, QED 0.19
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@@H]1CCCN(C)C1
InChIKey: YFEGRGXPXAYBGQ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42
Compound (SMILES): CC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: QOQBHFRGNKZXKZ-JUFZMCDQSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.23
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: HHQQLOULHKYQJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 370.57
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCCCC3CO)cc2)c1
InChIKey: CJRNDVUBKTXJBG-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 678.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.64, ALogP 4.89, HBA 5, HBD 1, PSA 66.84, QED 0.47
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4ccn(C)n4)c3)cc2)cc(C)c1Cl
InChIKey: FKNJZFOOBQMIPB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 734.62, ALogP 7.17, HBA 11, HBD 2, PSA 163.28, QED 0.1
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N(C)C)cc3)n2)c1Cl
InChIKey: UHSSCCISGNEPIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 512.4, ALogP 5.81, HBA 9, HBD 2, PSA 97.32, QED 0.3
Compound (SMILES): CCCCCCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: OMCHHLIXQNKLTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 388.58, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): FC(F)(F)Oc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNTJYGUEEBOGIQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.52, ALogP 5.39, HBA 5, HBD 2, PSA 84.41, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YUDJFSRXZHYHCF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 325.41, ALogP 2.12, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: PLYOHMQINGIYDN-MXPGEODHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as dissociation constant by AR2G sensor based assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 891.01, ALogP 6.23, HBA 11, HBD 3, PSA 185.57, QED 0.08
Compound (SMILES): Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1
InChIKey: OJUWVNWEQOIPOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 237.25, ALogP 1.27, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): COC(=O)[C@@]12C(=O)[C@](C)(O)C(=O)[C@@H](C(C)=C1C)C1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23
InChIKey: NKJCLWNIOFTRBB-RPYMSGKASA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant human CDC25B expressed in Escherichia coli using pnitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.59, ALogP 2.32, HBA 9, HBD 1, PSA 133.27, QED 0.25
Compound (SMILES): CCCCCCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: VSXFNPKZHGOVPP-IADCTJSHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.68, ALogP 6.24, HBA 5, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)cn1
InChIKey: PYIZPPLCBSHXDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 409.41, ALogP 2.42, HBA 7, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@H]2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: XONYJYAZEWRESR-YTTGMZPUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3)nc3[nH]ncc23)n[nH]1
InChIKey: QYIWKSPUXGEQAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 5898.6 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.33, ALogP 2.87, HBA 6, HBD 4, PSA 107.2, QED 0.46
Compound (SMILES): Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
InChIKey: MVGXKKGABQCPAD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 2.44, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PLBYMBRPNYRBIZ-RGGOSWGQSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human C-terminal domain DNMT3b catalytic domain (568 to 853 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 45 mins in presence of DNMT3L by liquid scintillation counting analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 606.6, ALogP -3.89, HBA 18, HBD 8, PSA 296.47, QED 0.1
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCCC3)ccc12
InChIKey: KIMPACVVSQUMHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 260.29, ALogP 1.79, HBA 3, HBD 2, PSA 74.95, QED 0.88
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C)c(OC)c1C
InChIKey: GQIPLMKRGZCNHM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.59, ALogP 3.24, HBA 8, HBD 1, PSA 100.27, QED 0.36
Compound (SMILES): COc1cc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: AGGHHLIITFMNSV-CYFXLULWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1217.14
Compound (SMILES): CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)n4CC)nc2n(CC)c1=O
InChIKey: IMFVZYLIKDQVRH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (118 to 399 aa) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.56, ALogP 0.96, HBA 12, HBD 2, PSA 145.36, QED 0.37
Compound (SMILES): C#CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: JIQRSOXWOSCNGR-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.94, ALogP 4.42, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1
InChIKey: AHZAMYALIFSBPS-QXMHVHEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.65, ALogP 7.82, HBA 3, HBD 0, PSA 35.53, QED 0.15
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: RKDAZICAFJLMQY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.43, ALogP 3.11, HBA 5, HBD 1, PSA 102.84, QED 0.73
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: JXHAOESPARTMAL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.96, ALogP 5.28, HBA 3, HBD 0, PSA 36.69, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HYEWQOQZANKATO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 418.37, ALogP 2.72, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CC(C)(C#N)C(=O)N1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: KPBHPWFZPIPDGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.52, ALogP 3.11, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc3c(=O)[nH][nH]c(=O)c3c2-c2ccccc2)cc1C
InChIKey: OUBRPDNJVSLJRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 332.36, ALogP 2.69, HBA 4, HBD 2, PSA 83.54, QED 0.59
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(C(F)(F)F)c2)CC1
InChIKey: WQVAMFCZEYPZSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 30.49 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.47, ALogP 4.99, HBA 4, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): N[C@@H]1CCCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3n1)CC2
InChIKey: AKZKUGUQZMUCJC-CQSZACIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.34, ALogP 4.42, HBA 5, HBD 2, PSA 83.72, QED 0.64
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC
InChIKey: PSFFAYDLGJLXAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.43, ALogP 3.73, HBA 9, HBD 3, PSA 123.53, QED 0.41
Compound (SMILES): COc1nc(-c2cc(C)c(N[C@@H](C)c3cc(F)cc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: DIYNYEGNVUSOIR-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing wild-type human APP751 assessed as reduction in amyloidbeta42 level measured for 24 hrs by ELISA analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.47, ALogP 4.8, HBA 7, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NNCC)cc1)C(=O)Nc1ccccc1
InChIKey: SMSQNJXFQKRJOS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.48, ALogP 3.78, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): O=C(O)C(F)(F)c1cc(O)ccc1Oc1ccccc1Cl
InChIKey: WXTAOSJOJCRNLK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.67, ALogP 4.01, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: YTFKSJGHUQOYOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP 4.3, HBA 6, HBD 2, PSA 116.31, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(O[11CH3])nn2-c2ccc(OC)cc2)cc1
InChIKey: OBAICMYWONZOSZ-KTXUZGJCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 2.96, HBA 6, HBD 0, PSA 58.4, QED 0.72
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C5CCOCC5)c4)ccnc3[nH]2)CC1
InChIKey: YHLSLEPMSDUFCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 463.58, ALogP 3.01, HBA 6, HBD 1, PSA 83.46, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NC(C)(C)C)cn1
InChIKey: NCUHRUDZAOKECU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to bicalutamide-resistant Androgen receptor T877A mutant (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.9, ALogP 4.73, HBA 6, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: BLXYKSFKLCOMJD-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JJ09
Assay: Inhibition of rat NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 10 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 773.93, ALogP 7.86, HBA 6, HBD 5, PSA 172.14, QED 0.05
Compound (SMILES): Cc1cc(N2CCCC2c2ccccc2)n2ncc(-c3ccccn3)c2n1
InChIKey: WNSBJNCXHRLWFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 355.45, ALogP 4.44, HBA 5, HBD 0, PSA 46.32, QED 0.54