lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@H](O)CCCCCCc2ccc(F)cc2)[C@@H](O)[C@@H]1O
InChIKey: HSXPMVUJNGQVOR-GHNBURODSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 341.42, ALogP 0.73, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): COc1cc(-c2cc(C)cc(C)n2)sc1C(=O)NCC(O)CO
InChIKey: IPDBRFJICUJWEB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.41, ALogP 1.52, HBA 6, HBD 3, PSA 91.68, QED 0.74
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIKey: KTTWSSMXJLFPRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7686 nM (pChEMBL 5.110000133514404)
Descriptors: MW 565.42, ALogP 4.38, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): O=C(CCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: PYQMGVXDFBHWSS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 2.84, HBA 7, HBD 3, PSA 103.27, QED 0.31
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBKMUWLCMKQCJD-QYVSTXNMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to recombinant human CD73 expressed in Sf9 cells preincubated for 25 mins and measured after 30 mins by liquid scintillation method
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 751.18, ALogP 1.82, HBA 14, HBD 7, PSA 269.9, QED 0.07
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(Nc2ccccc2)n1
InChIKey: JCTOCSMGNIHFPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.43, ALogP 4.1, HBA 6, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@@H](O)C2)s1
InChIKey: JUBMMESABGNYLM-AOOOYVTPSA-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 465.89, ALogP 3.26, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OVYKQXOMNLDPLG-ZPFFNIKFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1897.15
Compound (SMILES): Cn1cc(-c2ccnc3[nH]c(C(F)(F)F)cc23)c(-c2ccc(F)cn2)n1
InChIKey: OMEJGENWYHYKFW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.3, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CC[C@H]1CC[C@@H](OC(=O)Cc2ccncc2)CC1
InChIKey: OXWFJOQWZXQYJJ-XBXGTLAGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4nccc5ccccc45)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NMBCTHOHECMZIY-UAKAABGRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 486.49, ALogP 1.22, HBA 11, HBD 4, PSA 166.23, QED 0.29
Compound (SMILES): Oc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: JVJVKTZWSBOQKM-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 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 428.5, ALogP 3.11, HBA 8, HBD 3, PSA 108.95, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)nc1
InChIKey: QXQVZTZWBBZTHB-KRWDZBQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 871.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.52, ALogP 2.92, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): O=C(c1ccc2cnc(NC3CCOCC3)cc2n1)N1CCCCCC1
InChIKey: RDXNMDYKZLWKFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.45, ALogP 3.24, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): Cc1cc(C)cc(NC(=O)NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: RQTUPYBWXAAYHT-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 secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 2.88, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCc2cc(Br)ccc21
InChIKey: MYCLNOVLIWJMOR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 387.06, ALogP 4.66, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4F)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: GCQDFIHRSLQAHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 576.04, ALogP 5.61, HBA 9, HBD 4, PSA 134.67, QED 0.19
Compound (SMILES): CCNC(=O)c1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: GCCRQHOZDLHHMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.48, ALogP 4.07, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: CXJJJYZMQBHADB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN4CC[C@@H](O)C4)c3)o2)cccc1-c1ccccc1
InChIKey: FHKJYSWADUATSN-XMMPIXPASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.63, ALogP 5.48, HBA 7, HBD 1, PSA 71.62, QED 0.31
Compound (SMILES): CCOCCCC1CCc2cc(C3CCC(N)(CO)C3)ccc2C1
InChIKey: PYZTXDCPUPYILV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.5, ALogP 3.57, HBA 3, HBD 2, PSA 55.48, QED 0.75
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C(C)C)CC2
InChIKey: WNWHTEIWDJGQMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 612.76, ALogP 5.53, HBA 9, HBD 3, PSA 128.37, QED 0.2
Compound (SMILES): Nc1nc(NC2CC2)c2ccc(-c3cc[nH]n3)nc2n1
InChIKey: BBWIJYFYUMRRRF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.3, ALogP 1.57, HBA 6, HBD 3, PSA 105.4, QED 0.66
Compound (SMILES): CCC(=O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1
InChIKey: WEYIDXLVIFXERH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 3.92, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2/C1=N\c1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIKey: ABWUNUXMXZBYRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 expressed in Sf21 insect cells incubated for 60 mins by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.48, ALogP 3.39, HBA 4, HBD 4, PSA 94.62, QED 0.39
Compound (SMILES): CSc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: MTFIDNUEPWNHQF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 536.61, ALogP 4.39, HBA 9, HBD 2, PSA 96.78, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1ccccc1Cl
InChIKey: AAGXKXMEGGPOIV-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 24699 nM (pChEMBL 4.610000133514404)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc2oc(-c3ccccc3F)cc2c1
InChIKey: POFSKLVFIKIOOZ-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 1, PSA 59.47, QED 0.8
Compound (SMILES): Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2
InChIKey: IPHYSLJOAKNQGD-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP derived from HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 408.57, ALogP 2, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: CQUWECKLBZJIED-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.43, ALogP 4.23, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ncc(C(C)(C)N)cc4Cl)C3)nc21
InChIKey: UFKYQTROIBEYAD-HAQNSBGRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH58261 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.94, ALogP 3.77, HBA 8, HBD 2, PSA 117.24, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCO)C3)cc1C#N
InChIKey: HIADBGXEUGJSNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 618.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.55, ALogP 2.99, HBA 6, HBD 1, PSA 99.86, QED 0.67
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: YEICYJWJJGDZLA-KYZUINATSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 279.77, ALogP 2.41, HBA 5, HBD 2, PSA 68.24, QED 0.91
Compound (SMILES): O=c1[nH]c(-c2ccc(OCC3CCCCC3)c(-n3cnnn3)c2)no1
InChIKey: DFADGCQBDRSMSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine XO using xanthine as substrate assessed as decrease in uric acid level preincubated for 15 mins followed by substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.36, ALogP 1.96, HBA 8, HBD 1, PSA 111.72, QED 0.75
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: HVJYCUMRWYGELX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455, ALogP 3.75, HBA 6, HBD 1, PSA 63.73, QED 0.5
Compound (SMILES): COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1
InChIKey: SNFWKJFVCZOJBX-UHFFFAOYSA-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 = 2885 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.45, ALogP 2.13, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1ccc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: ZEPFLPHGYMIKEE-IBGZPJMESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.91, ALogP 4.6, HBA 7, HBD 2, PSA 124.9, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: MGWYHBRFPFROLS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.66, ALogP 4.53, HBA 6, HBD 3, PSA 108.36, QED 0.28
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-MRFVOJSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): C=C(C)c1csc2c(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)nc12
InChIKey: CUSXFYIGUKPXKE-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.5, ALogP 4.49, HBA 6, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): Cl.Cl.Fc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCNC1
InChIKey: XITBLDHOCUMUAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.38, ALogP 2.88, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): COCCC(=O)N1CCC(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: ZWPVOADZQCQUKW-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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 442.43, ALogP 4.17, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): NC(=O)c1cccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)c1
InChIKey: NGQUSEWPGMDWGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.38, ALogP 4.22, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(C)n(-c4sc(C)cc4C#N)c3C)[nH]c2c1
InChIKey: HGIMQJMGWCFYPE-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX33 (SINGLE PROTEIN), Mus musculus
UniProt: Q80VY9
Assay: Inhibition of N-terminal/C-terminal 6x His-tagged wild type recombinant mouse DHX33 transformed in Escherichia coli BL21(DE3)pLysS cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.48, ALogP 4.47, HBA 6, HBD 2, PSA 95.73, QED 0.52
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIKey: UCKDTCZSOLMOMQ-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.51, ALogP 3.99, HBA 5, HBD 2, PSA 100.21, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2CCCCC2C1)c1cc2[nH]ccc2cc1Cl
InChIKey: MCGYXRNTFDDIEV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.9, ALogP 4.06, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): O=C(C1CCOCC1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: HCDGACNAMZQKEJ-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.91, ALogP 4.34, HBA 7, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(O)c(Br)c2)n2cncn2)cc1
InChIKey: GMJHZBGARDNFAG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 383.25, ALogP 3.84, HBA 5, HBD 1, PSA 74.73, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/[C@H]2CC[C@H](C(F)(F)F)CC2)c(OC)nn1
InChIKey: IQYWJIHIOUWSFF-CYFBHIGMSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.36, ALogP 3.99, HBA 4, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)cc1Br
InChIKey: WWXIPHULZJBYTC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.37, ALogP 5.12, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: USWFYVYRTUSELB-LSLKUGRBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal GST-tagged PARP1 (2 to 1014 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 548.49, ALogP 2.07, HBA 8, HBD 2, PSA 110.35, QED 0.53
Compound (SMILES): CC(=O)N1CCc2c(F)cccc21
InChIKey: PZWFKLWAZBFTQY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 179.19, ALogP 1.73, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCc1cc(-c2nnc(Nc3ccccc3Cl)s2)c(O)cc1O
InChIKey: XKUKWIJAZRJSBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.83, ALogP 4.58, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCCc3ccccc3Cl)sc2c1
InChIKey: MLWFJMGYEIKKCA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.3, ALogP 5.49, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccccc3OC)c12
InChIKey: FALKXTOZXFOXFP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter assay
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.4, ALogP 2.68, HBA 7, HBD 2, PSA 90.88, QED 0.65
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(O)c(O)c2)c2cc(O)c(O)cc21
InChIKey: BNZOVHKKRFLCEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 581.53, ALogP 3.93, HBA 10, HBD 8, PSA 199.22, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCCN1CCOCC1
InChIKey: YLZZQCZGIRVJLK-VMPITWQZSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 479.57, ALogP 4.58, HBA 7, HBD 1, PSA 77.46, QED 0.32
Compound (SMILES): O=C(NCc1ccncc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JVKRAIYEGQQWTP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.58, ALogP 3.53, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): COc1cc(NC(=O)CN(Cc2ccccc2)Cc2ccco2)cc(OC)c1OC
InChIKey: PMISUSCCBQNBIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 52350 nM (pChEMBL 4.28000020980835)
Descriptors: MW 410.47, ALogP 3.95, HBA 6, HBD 1, PSA 73.17, QED 0.55
Compound (SMILES): COc1cccc(Cn2c(N[C@@H](C)CO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: FSBAYBGETRRQMR-NSHDSACASA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 373.41, ALogP 0.28, HBA 9, HBD 2, PSA 103.31, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C#N)cc3)c2)cc1
InChIKey: DCJWEOKNYFFSEX-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.45, ALogP 4.56, HBA 3, HBD 2, PSA 90.19, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ncn(C)c4n3)c2)cc1F
InChIKey: FUWHZYQQGUBKPH-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 566.38, ALogP 2.48, HBA 9, HBD 6, PSA 209.02, QED 0.17
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: BQEIQGRAWGHBKA-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.68, ALogP 2.53, HBA 10, HBD 2, PSA 120.42, QED 0.5
Compound (SMILES): CCC(=O)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOC[C@H]2C)C1
InChIKey: RBQVSWAKNFYXMQ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.5, ALogP 3.14, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: GCLDLGHQNMWHIV-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.44, ALogP 6.73, HBA 6, HBD 2, PSA 90.94, QED 0.26
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GFXVHTVYMKIOIT-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.71, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
InChIKey: ZBFHNPZRPLQTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 13.45 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.52, ALogP 3.27, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): N[C@H](CO)Cc1nc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)no1
InChIKey: WTLHYZBMCZYJLW-NSHDSACASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 364.76, ALogP 2.58, HBA 7, HBD 2, PSA 107.29, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(COCCC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: PQQKHMCVARJCCX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 578.78, ALogP 4.61, HBA 8, HBD 2, PSA 99.69, QED 0.25
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CC2CCC1CN2c1ccccc1
InChIKey: GIGBLJXGSNFKOX-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.57, ALogP 2.73, HBA 8, HBD 2, PSA 113.68, QED 0.57
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCCNCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
InChIKey: TWPXTGCZPCWJLY-NRFANRHFSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 624.61, ALogP 3.69, HBA 12, HBD 5, PSA 232.19, QED 0.06
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(Cl)cc12
InChIKey: GWUOWDNGWGDUKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.7, ALogP 2.4, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCCC2OC)s1
InChIKey: YGKPGISRZCOSIH-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 475.96, ALogP 4.16, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): O=c1[nH]c(-c2cccs2)nc2cc(O)c(O)c(O)c12
InChIKey: PDFRFLYHEVWTCZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.27, ALogP 1.77, HBA 6, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: UTJPQLJYANJIHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): O=C(Nc1cccc2ncnc(NCc3ccccc3OC(F)F)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JFGJUPNCMJJDSJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.31, ALogP 6.11, HBA 6, HBD 3, PSA 96.37, QED 0.28
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: MLOMHLBCHRLHLM-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.44, ALogP 4.77, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Nc1cccc(N[C@@H]2CCC(=O)NC2=O)c1
InChIKey: HWWKOVGSUZFLBU-SECBINFHSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 0.49, HBA 4, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): CCC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DSTUWDXGOMNCLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 571.49, ALogP 4.38, HBA 4, HBD 2, PSA 129.58, QED 0.35
Compound (SMILES): O=C1NC(NC23CC4CC(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QIYXLIZWXGGKOO-XRVIQIRUSA-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.49, ALogP 3.77, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): COc1cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: GXKDBRGDQWPYGU-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 513.59, ALogP 6.63, HBA 7, HBD 0, PSA 80.02, QED 0.2
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3Cc2ccc(F)cc2)CC1
InChIKey: LOFTWJDOHJJPLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.55, ALogP 3.23, HBA 6, HBD 1, PSA 63.73, QED 0.52
Compound (SMILES): CCOC(=O)C(Cn1cc(C#N)cn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: BNTFPXZQMMYARR-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-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.46, ALogP 2.91, HBA 7, HBD 1, PSA 106.24, QED 0.74
Compound (SMILES): COC(=O)c1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cc(N5CCN(C)CC5)ccn4)C3)c2)c1
InChIKey: PSLYMKFLDKRGSM-VWLOTQADSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.78, HBA 7, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIKey: IFXXKSVBTLDWFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9067 nM (pChEMBL 5.039999961853027)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3)nc2)c1=O
InChIKey: INWUKXYXDMWFMK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 0.76, HBA 7, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(N)=O)c(OC)c2)cn1
InChIKey: WDNAXOPVZIEECR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.43, ALogP 3.03, HBA 7, HBD 1, PSA 97.19, QED 0.54
Compound (SMILES): COc1ccccc1CCN(C)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ZVCPIKFBHJPQIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.51, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): Cn1cc(-c2nnc(N)nc2-c2c[nH]c3ccc(F)cc23)c2cc(Br)cnc21
InChIKey: ATIQFNIOEPIBFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.26, ALogP 4.06, HBA 6, HBD 2, PSA 98.3, QED 0.43
Compound (SMILES): COc1cccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)c1
InChIKey: ZZJLEHFHCWNROI-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 = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.56, ALogP 2.95, HBA 7, HBD 3, PSA 141.23, QED 0.35
Compound (SMILES): CCCCCCc1ccc(OCC(=O)Cn2nnc(CCC(=O)O)n2)cc1
InChIKey: KGMXEAHARHLBGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.44, ALogP 2.46, HBA 7, HBD 1, PSA 107.2, QED 0.54
Compound (SMILES): COc1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: PKNCIRBNQMQLQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 229.21, ALogP 2.16, HBA 4, HBD 0, PSA 58.8, QED 0.79
Compound (SMILES): COc1ccc(Cc2cnn(C)c2)nc1-c1cccc(Cl)c1
InChIKey: MQYSSLXBQIIMNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 S133D mutant by coupled enzyme based fluorescence analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.79, ALogP 3.73, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): C=CCN(CC=C)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DQUOQNOTCKFPEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 595.56, ALogP 5.53, HBA 3, HBD 1, PSA 103.72, QED 0.21
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: QLALEVWEHUWBIP-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.98, ALogP 6.75, HBA 7, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): O=C(O[C@@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2ccc(OS(=O)(=O)[O-])cc2OS(=O)(=O)[O-])[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IATOONUJKMJPPV-IHTYRUMXSA-B
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human recombinant FXIa assessed as S-2366 hydrolysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1957.56
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3ccc4[nH]c(C(=O)N5CCc6cc(OC)c(OC)cc6C5)cc4c3)cc2)cc1
InChIKey: USZKTPFHZDIUJU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 575.67, ALogP 6.7, HBA 5, HBD 2, PSA 92.89, QED 0.21
Compound (SMILES): C=Cc1cncnc1
InChIKey: HXXVIKZQIFTJOQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 106.13, ALogP 1.12, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: SNZALFBBQUAUPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CN(C(=O)c3cnccc3OC)CCN2c2ccc(Cl)c(Cl)c2)cc1.Cl
InChIKey: HWGOTQBAADZCEL-FTBISJDPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 515.4, ALogP 4.38, HBA 6, HBD 1, PSA 84, QED 0.53