lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1OC
InChIKey: AGLAAVLUTRMHRT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.91, ALogP 4.98, HBA 7, HBD 0, PSA 66.47, QED 0.37
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12
InChIKey: RAJPEVIHJCKTGX-RVDMUPIBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.41, ALogP 3.37, HBA 6, HBD 1, PSA 93.35, QED 0.4
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1cc(F)c(F)c(F)c1
InChIKey: OTLYDBMLVWRWFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 338.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.38, ALogP 4.47, HBA 5, HBD 1, PSA 87.91, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: YNPXJROTBZABQG-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.51, ALogP 3.56, HBA 3, HBD 3, PSA 64.6, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CWWGZUUBJBDHOB-ZROIWOOFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2c(F)cccc2F)n(C)c1=O
InChIKey: JAFLDKTWRQMSQZ-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 365.34, ALogP 0.16, HBA 8, HBD 2, PSA 94.08, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: CIBPGSJTKKEDOJ-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 545.38, ALogP 4.83, HBA 5, HBD 4, PSA 128.3, QED 0.11
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(C)c1
InChIKey: YKOKZQZLXVBCQH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 42.39 nM (pChEMBL 7.369999885559082)
Descriptors: MW 389.46, ALogP 3.79, HBA 4, HBD 2, PSA 76.24, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(OC)c2)o1
InChIKey: KKIPYYUBAWAXNO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 572.63, ALogP 4.09, HBA 11, HBD 3, PSA 164.35, QED 0.19
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C4(CC4)C3)n2)c(F)c1
InChIKey: GLFAQRFBBFASQZ-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 582.64, ALogP 4.36, HBA 9, HBD 1, PSA 116.74, QED 0.31
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN[C@H](C)CO)c(-c3ccccc3)n2)n1
InChIKey: RBGCSMIUHIZHAB-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 71.85 nM (pChEMBL 7.139999866485596)
Descriptors: MW 625.82, ALogP 4.08, HBA 11, HBD 3, PSA 106.84, QED 0.23
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: XTZWFEUNEDHQRJ-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 575.99, ALogP 2.77, HBA 12, HBD 3, PSA 144.23, QED 0.27
Compound (SMILES): Cc1ccc(CNC(=O)C(CO)N(C)CCC=C2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: ZGRUJXYNNOKTJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.6, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c2ncccc12
InChIKey: JERQPNVMHBKWOC-RZTXVSJASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 574.71, ALogP 3.08, HBA 8, HBD 3, PSA 148.31, QED 0.39
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: PJBKMCXFNHIRNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 513.62, ALogP 4.88, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): COCCC(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QHLKQPDXOAFUSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.4, ALogP 3.78, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(OC2CCCC2)ncn1
InChIKey: YXJHRAJQRBFYSF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 448.53, ALogP 2.93, HBA 8, HBD 4, PSA 120.09, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1
InChIKey: QVKUNAKTFMAUJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.53, ALogP 3.09, HBA 6, HBD 3, PSA 132, QED 0.37
Compound (SMILES): Cn1cnnc1Cn1c([C@H]2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ccc(C(=O)O)cc21
InChIKey: VBBIXOMTECGKFY-HXUWFJFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 621.05, ALogP 4.99, HBA 10, HBD 1, PSA 124.08, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: YXPRTMWKIGRBPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C(CCCNc1cc(-c2cccnc2)cc(N2CCN(c3ccc(F)cc3)CC2)c1)NO
InChIKey: JJDJQVFWYUOSHD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1916 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.53, ALogP 3.91, HBA 6, HBD 3, PSA 80.73, QED 0.27
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc2s1
InChIKey: CVDZJUNTQGTGHF-YBEGLDIGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.74, HBA 5, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(Cl)cc(C(=O)O)nc12
InChIKey: UTNUXGZIGPLVCT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.72, ALogP 1.96, HBA 4, HBD 2, PSA 96.36, QED 0.9
Compound (SMILES): COCCOP(N)(=O)c1ccccc1
InChIKey: LMNUAUSFXLTVAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to CA2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 215.19, ALogP 1.13, HBA 3, HBD 1, PSA 61.55, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(C#N)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: VFXUCFYREUJPRG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.58, ALogP 3.12, HBA 8, HBD 1, PSA 120.98, QED 0.6
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ccsc2)ccc1F
InChIKey: WIRSQLGKCLDYSJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 9401.33 nM (pChEMBL 5.03000020980835)
Descriptors: MW 321.38, ALogP 4.54, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4=CCCC4)n3n2)CC1
InChIKey: NNSKUVPOKIFDOO-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.69, ALogP 4.51, HBA 8, HBD 3, PSA 117.65, QED 0.42
Compound (SMILES): COc1c(OCc2cccc(F)c2)cc2oc3cc4c(c(OCc5ccccn5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: YDMPOQHSLJQBKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 607.68, ALogP 8.34, HBA 7, HBD 0, PSA 80.02, QED 0.12
Compound (SMILES): COc1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)cc1
InChIKey: GLJWYLMHTKCRIB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.79, ALogP 3.66, HBA 5, HBD 0, PSA 49.17, QED 0.72
Compound (SMILES): CO[C@H]1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)nc(C)nc3nc2C)C[C@H]1F
InChIKey: IPRJZYPTRGEBHP-LIUKBUMOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12C mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.5, ALogP 5.54, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2(C)COC2)s1
InChIKey: MWMZKSXZDBWJGO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 447.9, ALogP 3.39, HBA 9, HBD 1, PSA 108.35, QED 0.57
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccc(F)cc4)n3)cc21
InChIKey: RWTXXGPUNDKBLW-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 475.48, ALogP 3.53, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): C[P+](C)(Bc1cccc(O)c1)c1ccccc1
InChIKey: RIONCLYSEVHZPM-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.07
Compound (SMILES): CC(C)(C)c1cccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: FHYXNOQJXBMOOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 444.62, ALogP 4.77, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CC(CO)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: LXIBMBSGTUYHJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 681.58, ALogP 5.13, HBA 11, HBD 3, PSA 128.63, QED 0.2
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(N2CCCC2)nn1
InChIKey: MGNOPESRJCVXFJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.31, ALogP 2.31, HBA 5, HBD 2, PSA 95.42, QED 0.88
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C)CC4)nn23)cc1OC
InChIKey: OXSIHKLUARHEGD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.44, ALogP 1.8, HBA 7, HBD 0, PSA 72.2, QED 0.69
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: HPCFPBNBJAZIOH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.69, ALogP 3.26, HBA 8, HBD 1, PSA 84.11, QED 0.54
Compound (SMILES): Nc1ncc(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: BWDBLSGHGKZJCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.39, ALogP 1.66, HBA 9, HBD 1, PSA 112.17, QED 0.81
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC(C)C
InChIKey: AORYTIFNYYOLKC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.93, ALogP 5.33, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): NC[C@@H](C(=O)Nc1ccc2cnsc2c1)c1ccc(CO)cc1
InChIKey: BUUYWCWFEKSXRH-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 327.41, ALogP 2.47, HBA 5, HBD 3, PSA 88.24, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: ATLFNGKZSBVKHI-XXMMZBMASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 857.04, ALogP 1.55, HBA 10, HBD 7, PSA 280.5, QED 0.08
Compound (SMILES): O=Cc1ccc2n1CCc1cc(O)c(O)cc1C2
InChIKey: KCOULRDHQJWFEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins by Ellaman's method
Measurement: IC50 = 58370 nM (pChEMBL 4.230000019073486)
Descriptors: MW 243.26, ALogP 1.86, HBA 4, HBD 2, PSA 62.46, QED 0.59
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C#CC(=O)NC1CC1
InChIKey: NRQMKBIJKLVKGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.49, ALogP 4, HBA 7, HBD 2, PSA 123.72, QED 0.57
Compound (SMILES): CN(C)c1ccc2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: IVLLDWUPXHCPIQ-APSNUPSMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.78, HBA 5, HBD 2, PSA 70, QED 0.83
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: RAZYKDWHVGAGCG-ANYOKISRSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 513.6, ALogP 2.28, HBA 8, HBD 2, PSA 128.26, QED 0.52
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCSC(=S)N2CCCCC2)c1
InChIKey: STOAYYCAXYRSJU-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.57, ALogP 3.63, HBA 6, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccccc1F
InChIKey: BMPJNBFGHPYGIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HFGUPJNHEPCEHX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human wild type BCR-ABL1 by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 532.43, ALogP 4.73, HBA 9, HBD 1, PSA 92.11, QED 0.39
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(C#N)c3)cc2c1
InChIKey: ANULIKRGEVJJFZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 323.38, ALogP 3.54, HBA 5, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CCC4)cc12
InChIKey: ZKUPHELZBDXDNL-SFHVURJKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 363.85, ALogP 4.71, HBA 4, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1
InChIKey: FKSWEIGQRROHHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 597.73, ALogP 3.74, HBA 10, HBD 1, PSA 122.97, QED 0.2
Compound (SMILES): O=C(NCc1cn2cc(CN3CCCC(C(F)(F)F)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UYRZIGHTSAGRGR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.48, ALogP 3.05, HBA 7, HBD 1, PSA 84.01, QED 0.47
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(C(=O)NCCN(C)C)cc5)c4C)nc23)C1
InChIKey: TYJDSXORSRPUSN-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 657.64, ALogP 3.92, HBA 8, HBD 3, PSA 128.25, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc3nc(NC(C)(C)C)nc(NCCN(C)C)c3s2)cc1.Cl.Cl
InChIKey: LXUDZYOTKRABQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 383.57, ALogP 4.85, HBA 6, HBD 2, PSA 53.08, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: OEQBCELXVMLRAS-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 382.27, ALogP 3.64, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc2c(CCNS(=O)(=O)N(C)C)cn(CC(C)C)c2c1
InChIKey: SAHIIYIZTWPWHE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.59, ALogP 3.91, HBA 4, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): N#Cc1cc(Br)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: IFFSXCHPOGNWKL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 438.25, ALogP 2.94, HBA 8, HBD 2, PSA 135.65, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2cccnc2)cn(Cc2ccccc2F)c1=O
InChIKey: JUUDXIJIRHAMHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.53, ALogP 4.34, HBA 8, HBD 1, PSA 107.59, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1OC
InChIKey: WHDZSSZGQPKYLR-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 363.38, ALogP 3.22, HBA 5, HBD 3, PSA 104.92, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2cnc(NCc3ccco3)n3cnnc23)cc2ccccc21
InChIKey: PGSINRKXLVPEIG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 10769 nM (pChEMBL 4.96999979019165)
Descriptors: MW 430.47, ALogP 4.73, HBA 9, HBD 1, PSA 99.48, QED 0.44
Compound (SMILES): CCOCCc1c(-c2ccc(N(CC)CC)nc2)cnc2ccccc12
InChIKey: DSGDJWVNJMEKOD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.48, ALogP 4.72, HBA 4, HBD 0, PSA 38.25, QED 0.55
Compound (SMILES): COc1cc(OCCCN2CCOCC2)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: AZZYMOYRGFRPQU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.45, ALogP 2.69, HBA 9, HBD 3, PSA 121.83, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)C1CCCCC1
InChIKey: XMTPWAPSQQBCQF-RVMYELPBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 650.91, ALogP 4.66, HBA 5, HBD 3, PSA 124.68, QED 0.3
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCC(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C3)nc12
InChIKey: RARQXGXLKDEXHG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.48, ALogP 7.16, HBA 7, HBD 1, PSA 88.69, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)c2[nH]ncc2c1Cl
InChIKey: DKLGSKYWMKRRNF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of full length human recombinant ACC1 expressed in baculovirus infected Sf9 cells incubated for 18 hrs in presence of ATP by envision fluorescence reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.03, ALogP 5.33, HBA 5, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncoc3c2)C(=O)N1
InChIKey: XQDQSKBDKYTWPW-QVYJARAXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.4, ALogP 2.31, HBA 6, HBD 2, PSA 88.75, QED 0.79
Compound (SMILES): Cc1n[nH]c2ccc(O[C@H]3CCCc4cc(C#N)ccc43)cc12
InChIKey: QEWUVYRFGKBJCM-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 303.36, ALogP 4.2, HBA 3, HBD 1, PSA 61.7, QED 0.77
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cccc(C#N)c3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: IIMJODOYTIOODU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.91, ALogP 4.46, HBA 9, HBD 0, PSA 102.01, QED 0.4
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(/C=C/C(=O)NO)cc1)CC3
InChIKey: XNVBNLXGGKCGPC-BULTVDLSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 154.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 511.58, ALogP 4.57, HBA 6, HBD 3, PSA 104.04, QED 0.18
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C/C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: HBLAHKGXZISRHT-ZYDDLYJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1136.32
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)cc1)c1ccccc1
InChIKey: GQLOKWBXNZNJAO-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 352.37, ALogP 2.56, HBA 3, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: XDLKMSLCBCRYIC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.54, ALogP 5.25, HBA 3, HBD 2, PSA 85.91, QED 0.46
Compound (SMILES): COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC(CC(N)=O)C(F)(F)F)s1
InChIKey: BVYXNSQXOMZSJQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 496.47, ALogP 3.06, HBA 9, HBD 2, PSA 142.21, QED 0.48
Compound (SMILES): CC(=O)c1ccccc1NC(=O)CSc1nc2ccc(C)cc2c(=O)n1-c1ccccc1
InChIKey: VBYLXURSDBJSGW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.53, ALogP 4.63, HBA 6, HBD 1, PSA 81.06, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)NC[C@@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: NYJHYCNQSAJXIQ-CRAIPNDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CCC(C)(C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: WTRFUSYJGAZZSU-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.47, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCC(C)C(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: INTQGLFUOFTPKC-LBGAVVDNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 623.86, ALogP 6.02, HBA 4, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2cccc(C(=O)NCC(=O)O)c2)c(Cl)c1Cl
InChIKey: GUENRIUBXQJZBP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.34, ALogP 3.37, HBA 5, HBD 5, PSA 163.61, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CNC(CO)C(C)C)c(-c3ccccc3)n2)n1
InChIKey: OGVOSGYOUZEUGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 70.42 nM (pChEMBL 7.150000095367432)
Descriptors: MW 653.88, ALogP 4.71, HBA 11, HBD 3, PSA 106.84, QED 0.2
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC2(O)CCCCC2)CC1
InChIKey: PCGMVFCGMXYGCD-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 3, PSA 90.36, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C(C)C)c4)c(F)c3)c2cc1OC
InChIKey: JTSGIXHJDLQUGD-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.52, ALogP 6.95, HBA 5, HBD 2, PSA 81.71, QED 0.3
Compound (SMILES): O=C(NCc1cn2cc(CNCC3(F)CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OSBRCWQRBMZQMG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.53, ALogP 3.03, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): C[C@](O)(Cn1cnc2c(C(F)(F)F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LESSNGFAVKOMNT-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.35, ALogP 4.34, HBA 5, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): Nc1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: BXPBKINYWZBWTC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.32, ALogP 5.2, HBA 6, HBD 1, PSA 74.03, QED 0.39
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BVFBXSIGGSRZRF-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.42, ALogP 5.07, HBA 4, HBD 2, PSA 78.05, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: CYWWYCJTGSTQEL-XWYYWFNKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant in presence of 5-{[(5S)-5-(6-{6-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamidopropanamido]pentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-3-hydroxypropanamido]hexanamido}hexanamido)-5-carbamoylpentyl]carbamoyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1298.37
Compound (SMILES): CC[C@H](Nc1nc(NCCCNC(=S)NCCC(=O)O)nc(Nc2ccccc2Cl)n1)c1ccccc1
InChIKey: YIBJBSRDXLMUAS-IBGZPJMESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 543.1, ALogP 4.57, HBA 8, HBD 6, PSA 136.12, QED 0.13
Compound (SMILES): CC1CCCN1C(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: SZGWMMQMXZKSRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 369.49, ALogP 3.9, HBA 4, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIKey: ZIVSFHFXEPWVBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 778.78, ALogP 3.19, HBA 13, HBD 4, PSA 203.44, QED 0.16
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: GKBCZAGVYPSZPA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 370.24, ALogP 3.77, HBA 3, HBD 3, PSA 97.21, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(Br)c1
InChIKey: PYLYIIXUSAFRIJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 612.49, ALogP 4, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CSc2ccccc21
InChIKey: RWKDFRBEPRRAKA-FMIVXFBMSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.76, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)o1
InChIKey: JXUJLNQFBWVQOO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2cc3cnn(-c4ccccc4OC)c3cn2)cc1.O=C[O-]
InChIKey: BWGHWAXXOJQDGV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.44, ALogP 2.4, HBA 6, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2csc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)c2)c1
InChIKey: TUEYJVHCSFWWHE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.53, ALogP 4.38, HBA 10, HBD 1, PSA 120.85, QED 0.3
Compound (SMILES): CCC(=O)NS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: NVWXQPVVPKQWEY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 611.12, ALogP 5.14, HBA 7, HBD 1, PSA 115.15, QED 0.23