lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@@H]3CCCCN3C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: REVRQEXNMNUKNC-PXLJZGITSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 982.04, ALogP 8.45, HBA 16, HBD 2, PSA 175.96, QED 0.11
Compound (SMILES): COc1ccc(/C=C/C(/C=C2/C(=O)Nc3cc(Br)ccc32)=N/O)cc1
InChIKey: NSJSUQKRPXMKFM-HTEVKJSXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 399.24, ALogP 4.34, HBA 4, HBD 2, PSA 70.92, QED 0.35
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: COSBNQKTXUSEBS-IAPHJPDBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 803.96, ALogP 4.48, HBA 8, HBD 5, PSA 173.19, QED 0.19
Compound (SMILES): Nc1cccc(CN2CCC(CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: YHAAJOKSVQDMOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 3.17, HBA 4, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccnn2C)c2ncn(C(C)C)c2n1
InChIKey: KIOAZIPNMVVFAL-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.5, ALogP 2.37, HBA 9, HBD 3, PSA 105.71, QED 0.46
Compound (SMILES): COc1ccc(CCCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.Cl
InChIKey: BEMIRVAPJSTGQS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 372.42, ALogP 1.99, HBA 6, HBD 4, PSA 100.05, QED 0.42
Compound (SMILES): COc1ccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)cc1OC
InChIKey: RZKSNYDZEBHGRR-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.13, ALogP 6.74, HBA 9, HBD 2, PSA 110.73, QED 0.15
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CC1CCCC1
InChIKey: GBPWLPFVVXRQLV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 11.71 nM (pChEMBL 7.929999828338623)
Descriptors: MW 358.24, ALogP 4.39, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Br)c1
InChIKey: MAKJAAVKIUGEGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1
InChIKey: YAYDSAMHSQCKIM-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.98, ALogP 4.06, HBA 5, HBD 1, PSA 103.16, QED 0.59
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2CC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: PNAMJEDDOQVMIZ-HNNXBMFYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 221.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.79, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cc4ccccc4[nH]3)nn2)nc(N)n1
InChIKey: ICRWSIWOAUIZIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 2476.3 nM (pChEMBL 5.610000133514404)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CC(=O)Nc1c[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: GCHNKEVPOKBCCW-SXGWCWSVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 462.51, ALogP 4.7, HBA 5, HBD 5, PSA 141.15, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CZNQLZYOAQWPAO-DVIRKNLQSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.98, ALogP 2.78, HBA 11, HBD 7, PSA 201.39, QED 0.15
Compound (SMILES): CCOc1cc(Oc2cccc(C(F)(F)F)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: ZNUUMXWMNNVTTF-XQVMJOFOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 907, ALogP 8.18, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): O[C@H]1C[C@H]2CN(C3CCN(c4ccccn4)CC3)[C@@H](Cc3ccc(Cl)cc3)CN2C1
InChIKey: JRMGQDCSKBEGQE-VABKMULXSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.99, ALogP 3.07, HBA 5, HBD 1, PSA 42.84, QED 0.81
Compound (SMILES): CC1(C)CCNC(C(=O)Nc2ccc(-c3ccnc4[nH]ccc34)cc2)C1
InChIKey: ANZIVLYZWFDRRE-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.45, ALogP 3.95, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)OCCO2
InChIKey: LNVATLQYDZJBMZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNC(CO)C5)cn4)ncc3F)ccc2nn1C
InChIKey: CRRKUTPFXCLRFN-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 476.56, ALogP 3.2, HBA 9, HBD 3, PSA 104.02, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4N(C)Cc4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JWWJNSMQQWWBTI-CFHHNRIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 644.78, ALogP 7.74, HBA 5, HBD 0, PSA 34.17, QED 0.25
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCN(C)C2=O
InChIKey: HWCLVYMLMCUNOE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 367.33, ALogP 2.75, HBA 6, HBD 2, PSA 79.38, QED 0.81
Compound (SMILES): O=C(CS)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: BGFSVTZTESJTCN-UIOOFZCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5080.47 nM (pChEMBL 5.289999961853027)
Descriptors: MW 514.65, ALogP 3.17, HBA 4, HBD 5, PSA 103.09, QED 0.2
Compound (SMILES): OC1CCN(Cc2ccc(Oc3ccc(-c4ccn[nH]4)cn3)cn2)CC1
InChIKey: UZAUVYWHEDBLBM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as calcium ionophore A23187-stimulated LTB4 release preincubated with compound for 4 hrs followed by calcium ionophore A23187 induction and measured after 15 mins by competitive immuno assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.41, ALogP 2.62, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(NC3CCCCC3)c(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: LQUAKXMXQATBMD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of MDP-induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 1 hr followed by MDP addition and measured after 18 hrs by spectrophotometric analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 466.65, ALogP 4.68, HBA 6, HBD 1, PSA 57.58, QED 0.59
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JPKVSVJCEXNAHM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 819.98, ALogP 7.9, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): O=C(/C=C/CNC1CC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: PUKITJOCVOEXLY-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 525.01, ALogP 5.63, HBA 7, HBD 2, PSA 92.27, QED 0.27
Compound (SMILES): O=C(NC1CCCCC1)c1nc2ccc(O)cc2s1
InChIKey: PRAFDFYELGOMCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.36, ALogP 3.06, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JFYPBLGKOLEPPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 302.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 569.61, ALogP 5.07, HBA 7, HBD 2, PSA 122.79, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(F)c4)CCCCC3)c2c1
InChIKey: IUURPCWPGZDBJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.53, ALogP 4.5, HBA 3, HBD 4, PSA 95.25, QED 0.43
Compound (SMILES): CC1(C)Cc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C(=O)C1CN1CCOCC1
InChIKey: TWXYQHXYOUIISY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.56, ALogP 3.52, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: SAZHLQZZFNTCTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.72, ALogP 8.19, HBA 4, HBD 3, PSA 79.62, QED 0.13
Compound (SMILES): [O-][S+](CCC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DQHTUWBPTVSQIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 497.65, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: PRZUEMDYNWMBKC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 273.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 465.56, ALogP 4.5, HBA 6, HBD 2, PSA 105.72, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2)C(C)(C)C)cc1
InChIKey: JBJGRZMDSHJDJX-IUGVILHESA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of 22-NBD-Chol from aster A (unknown origin) by fluorescence polarization method
Measurement: IC50 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 943.21, ALogP 6.61, HBA 12, HBD 5, PSA 212.26, QED 0.08
Compound (SMILES): C[N+](C)(CF)CCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.O=S(=O)([O-])c1ccccc1
InChIKey: FJCNQPXUEKAOJB-NTISSMGPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.5, ALogP 2.5, HBA 5, HBD 1, PSA 95.32, QED 0.34
Compound (SMILES): Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)nn1
InChIKey: BJTNDMJUEGKMQJ-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.62, ALogP 1.63, HBA 7, HBD 3, PSA 143.44, QED 0.39
Compound (SMILES): Cc1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: FOOFXFVHHJQMHA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 786.91, ALogP 8.54, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(C)c1
InChIKey: QGFNKROAVUEZNT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 368.48, ALogP 4.48, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: QIJSOMHUEWLUNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2[nH]1
InChIKey: LVOSXNOZECHFKW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.34, ALogP 5.37, HBA 5, HBD 2, PSA 79.63, QED 0.21
Compound (SMILES): NC1CCC2(CCCCCC2)CC1
InChIKey: UVOSLFJGGGNEFE-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus A/Udorn/72 matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.32, ALogP 3.23, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cc2ncnc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC
InChIKey: UBFGEBRNWJXDQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.55, ALogP 4.87, HBA 7, HBD 1, PSA 102.46, QED 0.34
Compound (SMILES): Cl.NCC(=O)NCCCCCCn1nnc(-c2cccs2)n1
InChIKey: MSYWJSZIWBKPAZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 308.41, ALogP 1.04, HBA 7, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): O=c1ccc2c(N3CCCC(CP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: GDQBOIUNEFOXMU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.3, ALogP 1.1, HBA 5, HBD 3, PSA 119.41, QED 0.72
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.19
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: GMGARMBFVHCLEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 279.65 nM (pChEMBL 6.550000190734863)
Descriptors: MW 568.12, ALogP 8.07, HBA 5, HBD 3, PSA 91.93, QED 0.15
Compound (SMILES): CCOc1cncc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: NMGUKECSWQHZSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.41, ALogP 3.57, HBA 5, HBD 1, PSA 54.82, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XFZPSYUZYVINBQ-DITTUNGRSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1907.14
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: MECRYAMPAYEHHW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 436.52, ALogP 4.8, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccnc1
InChIKey: YDUCJUJWLDXSRD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 505.5, ALogP 4.67, HBA 7, HBD 2, PSA 113.94, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(N)=O)C(C)(C)C
InChIKey: IWAXRBQZUDHSAH-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 526.61, ALogP 1.52, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(C(C)CNC(C)=O)c1n2CCc2ccccc2-1
InChIKey: YKTSTVAMRIWLLT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.45, ALogP 4.11, HBA 3, HBD 1, PSA 43.26, QED 0.77
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCCO)c2n1
InChIKey: AERYQRKQXPKHAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.97, ALogP 4.69, HBA 7, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): COc1cc(SCC#N)c(OC)cc1CCN.Cl
InChIKey: RKUYTGHKUYHKDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 252.34, ALogP 1.82, HBA 5, HBD 1, PSA 68.27, QED 0.78
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1
InChIKey: ILHAASUEJBNZOF-LJQANCHMSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.56, ALogP 2.3, HBA 6, HBD 2, PSA 63.19, QED 0.57
Compound (SMILES): COc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(N)(=O)=O)C1
InChIKey: UHFBJBPMIVQTBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.94, ALogP 2.26, HBA 5, HBD 2, PSA 114.62, QED 0.67
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)N(C)C)CC5)cc4)cc23)cc1OC
InChIKey: ZZAAVLLSUCIRPL-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 4.72, HBA 5, HBD 1, PSA 73.93, QED 0.44
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(O[C@H]5CCN(C)C5)nc4)cc3c21
InChIKey: CNUBCNJJLRASQF-SFHVURJKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.61, HBA 7, HBD 0, PSA 65.18, QED 0.51
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CC(C)N.Cl
InChIKey: HCCOZNHQVYNTAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.33, ALogP 3.21, HBA 4, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Oc1ccc(-c2ccccc2)cc1
InChIKey: NKAHYQDHCPIVOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 5.17, HBA 2, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): [O-][S+](CCN1CCCN(c2ncccn2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FWQZYNCYTCWZML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.56, ALogP 3.81, HBA 5, HBD 0, PSA 55.32, QED 0.51
Compound (SMILES): CCc1oc2cccc(Cl)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: ILLKLBYQVUHQGS-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-induced TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by acetate buffer at pH 4.7 addition and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.53, ALogP 5.79, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): O=C(NCCS(=O)(=O)O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NWCBLXSPULVVEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.5, ALogP 3.72, HBA 5, HBD 3, PSA 112.15, QED 0.39
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: WJGVVHLQSBDKMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 437.52, ALogP 4, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-MRXNPFEDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O
InChIKey: HLCVGNISNXRLRJ-CKWJFIGTSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1772.11
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(F)cc2)CCCCC1
InChIKey: DRGHOKWIQHZAGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.5, ALogP 4.49, HBA 2, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: OLNHAHLRJOZMDQ-OAHLLOKOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.01, ALogP 5.36, HBA 11, HBD 1, PSA 130.47, QED 0.3
Compound (SMILES): CC(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: RWBBTILXHXLAKS-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.45, ALogP 3.45, HBA 4, HBD 2, PSA 87.32, QED 0.66
Compound (SMILES): Cc1ncsc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: GLHKYZVQIDAFAL-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 substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 343.5, ALogP 3.48, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: AJYHWJQROXMRFQ-INIZCTEOSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.21
Compound (SMILES): CCNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: ZJVIOKMYYACBDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 375.21, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): Cc1cc(-c2nccn2CC(C)C)cn(C)c1=O
InChIKey: QHBVPBDLDLDMAJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.33, ALogP 2.21, HBA 4, HBD 0, PSA 39.82, QED 0.83
Compound (SMILES): OC(Cc1ccccc1)CN1CCCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZFDIIQYRTZYPBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.67, ALogP 5.4, HBA 4, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(CCCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: OKQAXSQTMANCAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 513.77, ALogP 9.16, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2nccs2)cc1.Cl.Cl
InChIKey: YISDCHAMFPKENV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CCc1nn(C(C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: NOJWCSGBIZNRSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.89, ALogP 3.97, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1c3c(ccc(O)c3O2)CCN1C
InChIKey: NEQWPVBUZDJIHK-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 receptor (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3c(Cl)c(F)ccc23)N(C=O)C1=O
InChIKey: JTQDNMQENCMSFD-SNVBAGLBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human recombinant RIPK3 incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 366.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.71, ALogP 1.92, HBA 3, HBD 1, PSA 73.48, QED 0.69
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n(C(C)C)c(=O)n4C)cn1
InChIKey: KUDXKKXSLZWRSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.68, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)SCCNC(C)=O
InChIKey: GFOBFSWBFVJQHL-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXF8
Assay: Inhibition of ZDHHC7 (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.5, ALogP 6.24, HBA 3, HBD 1, PSA 46.17, QED 0.22
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: XVJTVRACOGMHHO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of MAGL in human U-937 cells using 2-oleoylglycerol as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.52, ALogP 6.19, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: LXCURVGCNPAVES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 639.2, ALogP 5.73, HBA 10, HBD 2, PSA 114.43, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CCC(=O)O)NC1=O
InChIKey: KSFYNFUHCCFSPV-ISDJWDENSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 584.76, ALogP 3.55, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(Cc3ccccc3)c(O)cc2O)cc1
InChIKey: KRCJKRBQSSOGRJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.42, ALogP 4.55, HBA 5, HBD 2, PSA 67.51, QED 0.54
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2CC2)cc1O
InChIKey: WAVSOPWPCLDOMW-JKSUJKDBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 284.4, ALogP 4.99, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1nn(CC2CCCCC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: NWHYLXMGKMRHNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.5, ALogP 5.08, HBA 5, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): Nc1ccc2c(c1)NC(=O)CC2
InChIKey: KSQKSHQUEREEKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX incubated for 15 mins by stopped-flow instrument based assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 162.19, ALogP 1.15, HBA 2, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccc(OC)cc34)CCCCC2)cc1
InChIKey: HLMPDXYUGHGHEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.37, HBA 4, HBD 4, PSA 104.48, QED 0.4
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2nccs2)cc1.Cl.Cl
InChIKey: PXNKYWVAMAOSLI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): Fc1ccccc1COc1cccc(-c2n[nH]cc2-c2ccncc2)c1
InChIKey: NXHYNRVQMNWSGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.38, ALogP 4.86, HBA 3, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: NDUKTSGGKIBARA-IYBDPMFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 492.58, ALogP 2.74, HBA 7, HBD 1, PSA 119.08, QED 0.65
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LBLOWVFFWIQMSQ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 614.63, ALogP 1.97, HBA 11, HBD 4, PSA 174.9, QED 0.12
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2cc(F)c(OC)c(CC(=O)O)c2n1
InChIKey: RHVRAFSNLPWBRM-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 600.56, ALogP 3.09, HBA 10, HBD 1, PSA 170.87, QED 0.25