lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIKey: ZUBQVUYKRPMMEY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) incubated for 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 466.9, ALogP 4.47, HBA 8, HBD 1, PSA 85.29, QED 0.46
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2ccccc21
InChIKey: MPSFTEIQDLIXMW-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Binding affinity to Plasmodium falciparum SUB1 using KLVSADNIDIS peptide as substrate by FRET assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 498.97, ALogP 2.83, HBA 7, HBD 2, PSA 111.43, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: ZRKHVDWSWUQPKJ-AFUMVMLFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.51, ALogP 3.59, HBA 9, HBD 4, PSA 147.28, QED 0.22
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1
InChIKey: BFGNGDGWDOFCPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 205.26, ALogP 1.96, HBA 2, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4c(c3)CCC4)c2c1
InChIKey: SVCZETDQXQIZFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 251.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 276.34, ALogP 3.44, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1
InChIKey: CWKFGLGCGSWELQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.41, ALogP 3.19, HBA 7, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1cccc(C2CC2(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)c2cc(C)ccc2OC)c1
InChIKey: IKNVJIANAZPOOC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of homozygous F508del/F508del CFTR mutant in HBE cells incubated for 18 to 24 hrs by trans-epithelial current clamp assay
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 516.62, ALogP 4.8, HBA 6, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): N#Cc1ccc(CN2CCCC23CCN(C2CCCCC2)C3=O)cc1
InChIKey: KQTVBOYUIMMFGV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.47, ALogP 3.46, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccc2ccn(Cc3ccccn3)c2c1
InChIKey: MNDNJRXWZPVPKM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.37, ALogP 4.36, HBA 4, HBD 0, PSA 43.85, QED 0.56
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2
InChIKey: GTVLCHCOKLXHLY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.5, ALogP 2.69, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)NC(=O)Cc2ccc(F)cc2)ncc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: ZXAMVJNNDJRGFG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: OTXSEOHBMQFDBM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 239.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 257.29, ALogP 2.58, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VKBVKOURJLIITC-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): COc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: FVMWFEUJLVHMBJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 246.27, ALogP 0.86, HBA 3, HBD 2, PSA 74.95, QED 0.79
Compound (SMILES): C=CCOC(=O)O[C@@H]1C(=O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O
InChIKey: CRJDAUAOAIPXJR-GRCUPEKFSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.45, ALogP 2.37, HBA 10, HBD 2, PSA 141.12, QED 0.39
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCC(CSc4nccn4C)CC3)ccc2O1
InChIKey: KVNPWAKYZYTRQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 8641 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): NC(=O)SCC(=O)Nc1ccccc1Cl
InChIKey: BJXIBAQYWKHJTD-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2C[C@@H](CNc3ccc4nnc(Cl)n4n3)C2)n1
InChIKey: NFALUDHCZKCURV-DTORHVGOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 398.78, ALogP 2.89, HBA 8, HBD 2, PSA 92.92, QED 0.68
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1F
InChIKey: XJMQALOATOUFRV-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.43, ALogP 4.92, HBA 4, HBD 1, PSA 59.04, QED 0.66
Compound (SMILES): CC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HBEMWXGKKMNCNY-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1076.35
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: RFCBNSCSPXMEBK-UUOQASLPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to C-terminal domain human STING (139 to 379 residues) expressed in E. coli assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCCF)cc3c1[C@H](C2)N(C)CC3
InChIKey: JLGQGVFCWNHQOS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.45, ALogP 3.81, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: JQOOCQQOCBSNIP-MOPGFXCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): COc1ccc(C23CC4CC42C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: VLGZVQZESREATL-APHUYILGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.77, ALogP 6.48, HBA 4, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: KAOLQSWRDPEPEY-JLHYYAGUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.67, ALogP 6.34, HBA 6, HBD 0, PSA 85.53, QED 0.3
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(S(C)(=O)=O)nc12
InChIKey: SHUVGHWEFNNJBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.49, ALogP 2.68, HBA 8, HBD 2, PSA 118.45, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(Cc5ccc(NC(=O)CCCCCCC(=O)NO)cc5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BUZSLVYCGVAKCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 775.95, ALogP 6.02, HBA 10, HBD 5, PSA 177.58, QED 0.05
Compound (SMILES): CNC(=O)C1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: URIYZCBXTNEXJL-IBVKSMDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.6, ALogP 2.77, HBA 9, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(C#N)ccc3nc21
InChIKey: XQDLLZJPLZASLJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.39, ALogP 2.45, HBA 7, HBD 3, PSA 143.84, QED 0.49
Compound (SMILES): O=C(CCCCc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccc(C(F)(F)F)cc3)n2)o1)NO
InChIKey: QAXZYFCMHHCIBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 495.46, ALogP 5.67, HBA 6, HBD 3, PSA 116.93, QED 0.15
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIKey: OHMMCHCSRBDZPC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR incubated for 24 hrs by cell-based luciferase transactivation assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 558.22, ALogP 7.03, HBA 4, HBD 1, PSA 76.74, QED 0.25
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccsc2)cc1
InChIKey: LZYVEGOPOFHQPI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.45, ALogP 2.35, HBA 6, HBD 2, PSA 101.29, QED 0.69
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)C[C@H]2S1(=O)=O
InChIKey: VLSNLDDUTQPVBW-TYPHKJRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 486.55, ALogP 1.43, HBA 7, HBD 1, PSA 119.08, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: IVOKDBIUQATRHZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.36, ALogP 4.25, HBA 4, HBD 1, PSA 70.71, QED 0.73
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3n2)cc1OC
InChIKey: FAUQUDLQMVCUDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.49, ALogP 3.5, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\CCc3c(O)cccc3C2=O)cc1OC
InChIKey: RICKPDMECGKBOP-JLHYYAGUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]NECA from A2AAR in rat striatal membrane assessed as inhibition constant by radioligand competitive binding assay
Measurement: IC50 = 7054 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.35, ALogP 3.62, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCCNC(=O)OC(C)(C)C
InChIKey: RCRVSDOUTPXEME-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 497.6, ALogP 3.61, HBA 8, HBD 3, PSA 146.16, QED 0.36
Compound (SMILES): CC(C)N1C(=O)C(Cc2cc(C(F)(F)F)ccc2Cl)COC12C=CC(=O)C=C2
InChIKey: OQIOPTWXJJRSDP-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.82, ALogP 4.18, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Clc1cccc(Cn2ccc3c(NCC4CCOC4)nc4ccccc4c32)c1
InChIKey: UEHIIYLTRPHBJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.9, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): CCN(c1cc(-c2ccc(OCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KXXLWFHHTLWJNO-QLKFWGTOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 929.59, ALogP 8.99, HBA 11, HBD 3, PSA 155.83, QED 0.09
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
InChIKey: OJABORXYWINGBT-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum peptidase unit of ColH assessed as inhibition constant incubated for 144 seconds by FRET based assay
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FNXRMYXIFMHONZ-HUKDYVGWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4224.73
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N3CCC3)cc1)n2CCC(C)C
InChIKey: HTNKYLZCROSXPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 476.62, ALogP 5.36, HBA 5, HBD 0, PSA 67.67, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccc(Cl)cc32)cc1)c1ccccc1-c1ccccc1
InChIKey: FONSYKVQZMLQHR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 609.17, ALogP 6.84, HBA 5, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C)n1
InChIKey: JJJRZCWJAUIUNZ-YDXQKAQTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.93, ALogP 2.61, HBA 10, HBD 3, PSA 131.34, QED 0.32
Compound (SMILES): Cn1cc2cc(-n3cc4ccc(OCC(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: FXKHLPFXZPAEBI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.88, ALogP 5.24, HBA 6, HBD 0, PSA 61.94, QED 0.36
Compound (SMILES): Nc1ncc(-c2cn(CCCCCCC(=O)NO)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: OJWWHZSNGMHNCV-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) by mobility shift assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.47, ALogP 0.58, HBA 10, HBD 3, PSA 148.49, QED 0.3
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C=O)cc(OCCCN3CCOCC3)c2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: QUOUZMINIBQVEY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity to C-terminal domain STING (139 to 379 residues) in human PBMC assessed as IFN-beta secretion
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 836.95, ALogP 3.86, HBA 15, HBD 3, PSA 223.8, QED 0.08
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(N)=O)C(C)C)cc2)cc1
InChIKey: BSMJDGKPWBACKY-NWLLECBPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1471.68
Compound (SMILES): CCOCCCNC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: SONANXYUXKGBQC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 370.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.22, ALogP 3.1, HBA 4, HBD 3, PSA 67.51, QED 0.48
Compound (SMILES): O=[N+]([O-])c1coc(C2c3[nH]c4ccccc4c3C(c3cc([N+](=O)[O-])co3)c3[nH]c4ccccc4c32)c1
InChIKey: UFSLBRKMIIGRRO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase plasminogen activator in human MCF7 cells measured after 24 hrs by ELISA method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.44, ALogP 6.33, HBA 6, HBD 2, PSA 144.14, QED 0.22
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(O)C4)ncc3Cl)ccc21
InChIKey: TUBBGJWQRZERCH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.95, ALogP 2.89, HBA 9, HBD 3, PSA 108.44, QED 0.48
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2cccc(F)c2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: YCDWPJHUIGSCLP-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 490.51, ALogP 1.18, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: LXDHLOOAVAFEJF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 566.66, ALogP 2.95, HBA 7, HBD 1, PSA 118.87, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)N2CCCCC2)c2cccc(F)n2)CC1
InChIKey: TVDHNIVPPBTXIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor in human HeLa cell membrane assessed as inhibition constant by Packard top-counter analysis
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 441.55, ALogP 3.46, HBA 5, HBD 0, PSA 52.15, QED 0.64
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C#N)c5)CC4)cnn3c2C)cc1
InChIKey: HYEBDKFHFOQJLV-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 464.57, ALogP 4.08, HBA 6, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: CKKMTTRRFWJCCL-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 662.22, ALogP 6.61, HBA 9, HBD 4, PSA 150.6, QED 0.08
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: SYCQSQPJDMWQFG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 518.62, ALogP 5.55, HBA 6, HBD 0, PSA 59.31, QED 0.28
Compound (SMILES): N#Cc1ccc(C2C3=C(CCCC3=O)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIKey: VGHWJVFZJZHZOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 185.92 nM (pChEMBL 6.730000019073486)
Descriptors: MW 369.38, ALogP 2.6, HBA 6, HBD 0, PSA 84.86, QED 0.66
Compound (SMILES): Nc1n[nH]c2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12
InChIKey: QLPFNBHARCBAOR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human recombinant full length GST-tagged MNK1 expressed in baculovirus expression system using S6 peptide as substrate in presence of [gamma-33P]-ATP incubated for 60 mins by radiometric scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(/C=C/C(=O)c3ccccc3)cc2c1=O
InChIKey: WTTBPBLMZZIQRQ-RVDMUPIBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 455.49, ALogP 5.26, HBA 5, HBD 0, PSA 65.37, QED 0.22
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: JDYHWAGTSYKPIT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.49, ALogP 3.53, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2
InChIKey: JTLXKNNCPDFHIU-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.54, ALogP 3.83, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: BBLILVUNGQIPRM-VKKZGUSMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 877.95, ALogP 7.55, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): COCc1cccc(NC(=O)c2cc3ccccc3n2C)c1COc1ccc(OCC2CCNCC2)cc1
InChIKey: MVYJGYSDZWHDQV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A (158 to 852 residues) using H3K4Me2 peptide as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.64, ALogP 5.53, HBA 6, HBD 2, PSA 73.75, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: AFAPDUQLUWIMPW-LBPRGKRZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.12
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cn1
InChIKey: BDWOLIFPVUSXBW-LJAQVGFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 481.55, ALogP 3.78, HBA 5, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1cccc2ccccc12
InChIKey: GJMYTUICYFADRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Antagonist activity at sigma1 receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SXFHTGCTQJDRTF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 402.65
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NC3(c4ncccc4F)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: ORCADTGGNQVNLB-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 496.61, ALogP 3.33, HBA 7, HBD 3, PSA 103.01, QED 0.43
Compound (SMILES): CC(C)N1CCC(NC(=O)c2nc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: XGFZEONRZIUFGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.03, ALogP 5.06, HBA 7, HBD 1, PSA 76.19, QED 0.41
Compound (SMILES): Cc1nc(NCc2c(F)ccc3c2CCO3)sc1-c1ccnn1C
InChIKey: CWTSSRABGHQCLL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.42, ALogP 3.54, HBA 6, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]cc(Cl)c4c3)c2)cc1C(F)(F)F
InChIKey: MEULRQMZTGJVOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.88, ALogP 6.78, HBA 2, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2cccc(Cl)c2)CC1
InChIKey: YBQATMQPLNYOPZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.97, ALogP 5.38, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2cc[nH]c2n1
InChIKey: JGZIBNHPQKQIBG-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.8, ALogP 4.73, HBA 5, HBD 3, PSA 88.85, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2ccn(Cc3ccc(F)cc3)c2c1
InChIKey: MNSMYZXGUIDVBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 320.37, ALogP 5.1, HBA 3, HBD 0, PSA 30.96, QED 0.53
Compound (SMILES): O=C(Cn1sc2ccc(C(F)(F)F)cc2c1=O)Nc1ccccc1
InChIKey: MESGVCRNTSNGEG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 392.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-LGNPHWTCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by competitive radioligand receptor binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: IMRBVWVCTYQNMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 542.52, ALogP 5.47, HBA 7, HBD 1, PSA 86.34, QED 0.3
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-QHCPKHFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](OC(c2cc(Cl)cc(Cl)c2)C(C)O)[C@@H]1c1ccccc1
InChIKey: KWCIJNAYQXKYIW-HFGZMBHNSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 528.48, ALogP 6.84, HBA 4, HBD 2, PSA 70, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NC(C)C)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIKey: NOZPDMUMOBGPGO-IUJPGNIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using peptide YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 5 to 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.57, ALogP 1.54, HBA 11, HBD 4, PSA 166.15, QED 0.32
Compound (SMILES): O=C1CC2(CCC(c3ccc(O)cc3)CC2)C1
InChIKey: CSUQKBOYWWCPCX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent labeled 17beta-estradiol from human ERbeta ligand binding domain by TR-FRET assay
Measurement: IC50 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 230.31, ALogP 3.4, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(CN)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: MEVVUPMKXFUAFJ-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.56, ALogP 3.58, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(F)c3)n2)c1
InChIKey: XNQKGFYZTFZFQK-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.49, ALogP 4.47, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): CCCC(=O)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: VPRRJRDVBHZDIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.53, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): C[C@H](CCC(=O)NCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JADIPNUWOVIOBQ-FPJYWINZSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 637.71
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: AWLZBLWSYIXLDD-NOXGNXOMSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.6, ALogP 4.16, HBA 9, HBD 0, PSA 114.43, QED 0.21
Compound (SMILES): CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: UPVNFSLCKUJQAW-KICBXSSHSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 756.99, ALogP 4.48, HBA 7, HBD 6, PSA 191.41, QED 0.12
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C[C@@H](F)C3
InChIKey: OYXAJFWHWOWREF-DGCLKSJQSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.42, ALogP 2.3, HBA 5, HBD 1, PSA 94.26, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
InChIKey: DXZVDKWZYPDXJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 521.67, ALogP 5.74, HBA 4, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cc1cc2c(F)c(Oc3cc(Nc4ccc(CS(C)(=O)=O)cc4)ncn3)ccc2[nH]1
InChIKey: GGVCHBYJMASMQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.47, ALogP 4.49, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2ccccc2)n1
InChIKey: HYVRWWCUPYAFTR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 360.18
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1CC1CCOC1
InChIKey: BKRGDZWMDGXZPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 391.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.46, ALogP 4.47, HBA 5, HBD 1, PSA 68.62, QED 0.5
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(O)CN)nc12
InChIKey: VCPPIWOVNDKKKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.56, ALogP 2.69, HBA 9, HBD 4, PSA 130.56, QED 0.23
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: OWTHYRYJQYKYDQ-GSDHBNRESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 672.18, ALogP -1.13, HBA 8, HBD 6, PSA 201.06, QED 0.11
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)CN(C)C)c2)CC1
InChIKey: MQDVXCWTNYLOEE-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.62, ALogP 4.57, HBA 4, HBD 2, PSA 64.68, QED 0.49