lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(O)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: OTWDXARIYQBLES-WJKQRCEYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 546.56, ALogP 1.82, HBA 12, HBD 3, PSA 149.6, QED 0.29
Compound (SMILES): O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ncc(C(F)(F)F)cc3Cl)ncc2c1)N1CCC(n2cccn2)CC1
InChIKey: NFBIYTWMYZIZBS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation using z-GPR-AFC measured after 60 mins by fluorescence assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 627.07, ALogP 6.18, HBA 7, HBD 0, PSA 93.45, QED 0.25
Compound (SMILES): CC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: VIXRRJFNXFTPNV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 561.77, ALogP 5.35, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): NS(=O)(=O)CCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: RDKRHJCVJRPQAJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 341.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 657.97, ALogP 5.84, HBA 8, HBD 2, PSA 129.57, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F
InChIKey: ZGBXZMQIZALXLS-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 637.49, ALogP 4.73, HBA 5, HBD 3, PSA 117.26, QED 0.27
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-n3cccn3)ncc2=O)C(C)(C)C1
InChIKey: XTLMJWPPCNNJNF-OEPVSBQMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.6, ALogP 3.03, HBA 7, HBD 1, PSA 93.25, QED 0.72
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2cccnc2n1
InChIKey: KWPSINQLKKYKID-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.45, ALogP 4.82, HBA 5, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: HAOZPMFQOWTLLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.49, ALogP 3.17, HBA 5, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1ccccn1
InChIKey: QXPJTIYARGTANC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.41, ALogP 2.44, HBA 8, HBD 2, PSA 117.76, QED 0.56
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C)C(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: BMGXRDCNNLFFQN-YZSHGGLSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 740.71, ALogP 6.66, HBA 10, HBD 0, PSA 104.48, QED 0.08
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(OCc3ccc(C(C)(C)O)cc3)ncnc12
InChIKey: OCNQDPBBUKRJKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.49, ALogP 4.66, HBA 6, HBD 1, PSA 68.13, QED 0.56
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: LTBYHUNPYHCSPF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.89, ALogP 4.22, HBA 8, HBD 2, PSA 103.77, QED 0.43
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1
InChIKey: WOSRMIQXXBKGFN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.43, ALogP 5.09, HBA 8, HBD 1, PSA 98.48, QED 0.37
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ncncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: UMRNRAVOVFCZRH-CWJIUAMNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 619.38, ALogP -1.61, HBA 18, HBD 6, PSA 290.5, QED 0.18
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1ccncc1)CCC3
InChIKey: UAHLTVOHJIZRRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.41, ALogP 3.09, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): OC1(CNCc2cc3ccc(Cn4cc(-c5cccc6[nH]ncc56)nn4)cc3[nH]2)CCC1
InChIKey: ZQNATVWJYWGQNO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.51, ALogP 3.36, HBA 6, HBD 4, PSA 107.44, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C(F)(F)F)n3C(C)C)cc1
InChIKey: AMIMVJLEVLGRCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgamma in cytostim stimulated human PBMC cells assessed as increase in differentiation of TH17 cells by measuring IL-17 production preincubated with cytostim for 72 hrs by ELISA
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 542.62, ALogP 6.56, HBA 4, HBD 1, PSA 68.17, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CC(F)(F)F)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: HMLNELXKKVTIOF-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 567.63, ALogP 4.24, HBA 7, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)ccc1OC(C)=O
InChIKey: PPPCENKAHIRNBQ-KDZIYPKDSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 657.76, ALogP 3.13, HBA 10, HBD 3, PSA 175.43, QED 0.14
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nn3)cc(OC(C)C)c2)n1)OCC
InChIKey: CVEWIYHZAJIDCI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 572.56, ALogP 4.57, HBA 11, HBD 1, PSA 147, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)cc1S(=O)(=O)C1CCCC1
InChIKey: PBODAZDVAIHWHZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.71, ALogP 4.68, HBA 7, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CCN(C(=O)NCCCn1cncc1C)c1ccc(OCCCCc2ccnc(N)c2)c(OC)c1
InChIKey: NAHSKGDYCBBMSB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.61, ALogP 4.21, HBA 7, HBD 2, PSA 107.53, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(OCCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: AUZWAYKCSYCHBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.48, ALogP 2.69, HBA 11, HBD 4, PSA 171.51, QED 0.19
Compound (SMILES): CC(C)(O)COc1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: YQRPNTWETHFMLS-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.45, ALogP 5.14, HBA 5, HBD 1, PSA 71.89, QED 0.46
Compound (SMILES): CCc1cc(NC)c2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: HLTFGQFHFVEFTL-IFZRMHHFSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 532.58, ALogP 3.24, HBA 11, HBD 3, PSA 138.16, QED 0.29
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc2ncccc2c1
InChIKey: OQIIIICIPTXOQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1cnc(NCc2cccnc2)nc1
InChIKey: GPZIOKLXQPNWCJ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 1: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 290.33, ALogP 2.71, HBA 5, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): CC(C)(CCO)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](CO)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: LUKDMXLQAUIWEF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.67, ALogP 2.88, HBA 9, HBD 4, PSA 123.08, QED 0.39
Compound (SMILES): CN(OCCO)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: BKSGLBBHTPMRHO-UHFFFAOYSA-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 preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 393.83, ALogP 1.65, HBA 5, HBD 3, PSA 110.79, QED 0.67
Compound (SMILES): C[C@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: IUDCFCQNVQWCCI-IBGZPJMESA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 529.66, ALogP 2.67, HBA 8, HBD 3, PSA 124.1, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(OCc2cccc(C#N)c2)nc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: RRKVEVDRNSLCRZ-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 575.63, ALogP 4.8, HBA 10, HBD 2, PSA 147.93, QED 0.2
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(OC(F)F)cc(C4CC4)n3)c2)COC1
InChIKey: GSFULZICDWCTKA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.47, ALogP 3.45, HBA 7, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: TXILFVVJORNDOK-UVDDSOTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 573.77, ALogP 5.61, HBA 6, HBD 1, PSA 91.97, QED 0.47
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+]
InChIKey: MMJGIWFJVDOPJF-LLWADOMFSA-K
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3845.92 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.14, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OC
InChIKey: HPVPHZAVNPALGM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 629.68, ALogP 4.7, HBA 11, HBD 1, PSA 137.5, QED 0.24
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccoc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: KEHWXQVFNPFIFV-NTLWEQJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.86, HBA 7, HBD 0, PSA 70.37, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: PJCCURFGKZJMHU-HSZRJFAPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 630.63, ALogP 5.65, HBA 8, HBD 3, PSA 142.36, QED 0.2
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1cc(F)cc2nccnc12
InChIKey: TXFIJDSECDZRLH-KOMQPUFPSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 549.49, ALogP 4.83, HBA 8, HBD 1, PSA 107.71, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4ccco4)nc23)ccc1=O
InChIKey: REBSCEKUSAWQBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human recombinant A2A adenosine receptor expressed in HeLa cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 308.3, ALogP 1.33, HBA 8, HBD 1, PSA 104.24, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)Nc1cccc(CCC(=O)NO)c1
InChIKey: FMMUPAPSVDSQOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(C)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RCNZECADAWJWLC-SZAQSYAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.5, ALogP 4.12, HBA 4, HBD 1, PSA 54.56, QED 0.49
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccncc3c2)cc1
InChIKey: JDCPXPCSFNJNGD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 20.76 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Cl)c1)c1ccc(Cl)s1
InChIKey: SIXAOFUSRBBKOS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.16, ALogP 4.44, HBA 3, HBD 2, PSA 44.62, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: JDZPTRIBPZMLHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.74, ALogP 5.61, HBA 5, HBD 2, PSA 82.16, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1cc(F)cc(F)c1
InChIKey: KDNXIJSEWOBTKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.39, ALogP 4.6, HBA 3, HBD 2, PSA 66.89, QED 0.43
Compound (SMILES): Nc1ccnc2cc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc12
InChIKey: PNBXLWISZBWELN-XNWPKKHHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.31, ALogP 2.58, HBA 9, HBD 3, PSA 134.33, QED 0.4
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](COc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: LXPVDWMKUGIWPI-NZILNVENSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.54, ALogP 2.52, HBA 9, HBD 3, PSA 122.55, QED 0.42
Compound (SMILES): COc1ccc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIKey: NSBZDGLIYSYBTB-XUXZENIZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 665.65, ALogP 1.39, HBA 15, HBD 3, PSA 171.92, QED 0.22
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccc(C)c([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: OMZOMTHYCJMWFQ-FVLCUVFVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.47, ALogP 3.48, HBA 8, HBD 0, PSA 100.37, QED 0.29
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(C(=O)C4CC4)C3)cc2)cnn1-c1ccccc1
InChIKey: COCCKGDYQJAXBC-VQSVVBPOSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 653.83, ALogP 4.36, HBA 7, HBD 4, PSA 151.45, QED 0.23
Compound (SMILES): Cc1nnc2c(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIKey: MHYBWRVBBIRKIQ-HOTGVXAUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.39, ALogP 0.86, HBA 6, HBD 2, PSA 105.62, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: DKDIKFWNGAGSGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 663.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 439.37, ALogP 3.48, HBA 6, HBD 1, PSA 86.35, QED 0.59
Compound (SMILES): COc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4cc(C(=O)O)ccn4)=C(C)N3)oc12
InChIKey: XDXHYGJQQWXATB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 532.94, ALogP 4.61, HBA 9, HBD 4, PSA 150.97, QED 0.28
Compound (SMILES): CC(=O)N1C=Cc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1
InChIKey: KZHFXWSUAVCDNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 443.5, ALogP 3.96, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PIUAOGNUTRDHMM-LWYXPJSDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2641
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: PETREIHKGQFBDS-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 472.47, ALogP 3.55, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UXLTZTRGAWBLIW-VGGLUEFWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline in presence of BSA measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1388.62
Compound (SMILES): Cc1n[nH]cc1CN1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIKey: AOTONVGAWKWEEV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 1.88, HBA 4, HBD 2, PSA 72.46, QED 0.9
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1F
InChIKey: CJPSXNUMUGKDSS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.52, ALogP 3.92, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1nc(C(O)c2cccc(N3CCN(C)CC3)c2)nc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2
InChIKey: GEDMLEKBBNGZFT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.64, ALogP 3.12, HBA 9, HBD 1, PSA 115.9, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QDYYRHYWJPWOTC-XMXDSBKRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1926.27
Compound (SMILES): COc1ccc(-c2cncc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: BVNNUYPDXMUKRO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KTXAEFBBMKNZQD-QOBDIHAISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at C5aR1 in human MDM cells assessed as induction of intracellular calcium mobilization pretreated with antagonist PMX53 for 30 mins followed by compound treatment for 10 mins by Fluo-4 dye based assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 873.07, ALogP -1.96, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)c(F)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: KKSZQDMWWJVJRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 530.58, ALogP 4.01, HBA 8, HBD 1, PSA 97.44, QED 0.3
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: PYKSTHOEYVRSEC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 500.45, ALogP 4.2, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1
InChIKey: CSAHAYJPZNQPCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.45, ALogP 2.64, HBA 6, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): O=C(NC1CNC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: LNNLALAKVYCIRQ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 1.7, HBA 5, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): O=c1ccccn1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: UCYJQHLDEQRRRO-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 1.83, HBA 5, HBD 1, PSA 63.03, QED 0.79
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(N)c1
InChIKey: KTYRQYPBFZLKKF-ZETCQYMHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 235.32, ALogP 1.65, HBA 6, HBD 1, PSA 69.62, QED 0.82
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(N[C@H]6C[C@@H](N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: JIGZQWHXOPRBAM-NZGLATFDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.59, ALogP 1.93, HBA 13, HBD 4, PSA 177.07, QED 0.23
Compound (SMILES): O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1
InChIKey: NCIFTFPQZBACJB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 670.12, ALogP 3.57, HBA 10, HBD 3, PSA 166.83, QED 0.23
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: ZKAVPUJCEULUIW-AEVYOOLXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.43, ALogP 0.7, HBA 11, HBD 4, PSA 153.46, QED 0.36
Compound (SMILES): CCNc1ccc2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: MGYPBJZTLRUCSX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 489.59, ALogP 4.56, HBA 9, HBD 2, PSA 112.36, QED 0.34
Compound (SMILES): COc1cc(N(C)CCN(C)C)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: HKXIFKFURVTPEE-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.59, ALogP 2.15, HBA 9, HBD 3, PSA 99.06, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FRJXYROFLQMPJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 299.4, ALogP 1.99, HBA 3, HBD 2, PSA 92.5, QED 0.84
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1
InChIKey: XUZGLJHOFPPBEF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 469.61, ALogP 4.64, HBA 7, HBD 4, PSA 93.54, QED 0.29
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: WMNPFYSBCBJSHJ-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)OCCCO6)CC4)ccc3C2=O)C(=O)N1
InChIKey: CNFNRBXTXHAUHB-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.57, ALogP 2.99, HBA 6, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): CC(=O)N1CCC(Oc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: UHCBMMKCQYHWNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.43, ALogP 2.5, HBA 7, HBD 1, PSA 85.17, QED 0.76
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CNC(=O)Cc4cccc(N5CCC5)n4)c3)c3ncnc(N)c23)n1
InChIKey: YFTYGMNQQCMAMX-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 494.56, ALogP 2.26, HBA 10, HBD 2, PSA 132.67, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)OC/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: AHQQBAGWGZGDSP-XKAFMRQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1618.96
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: OXKRVGZLVQWDHU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.89, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3Cl)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: WXUOMYZUSKPSJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.02, ALogP 5.39, HBA 9, HBD 2, PSA 120.26, QED 0.17
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: KOOJGNOHZXCBLG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.4, ALogP 5.47, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(F)ccc5c34)C2C1
InChIKey: XCDBSWDDKSJURQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.43, ALogP 3.06, HBA 5, HBD 1, PSA 71.84, QED 0.77
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1SC[C@@H](N)[C@H]1O
InChIKey: MEYWNRDHEXYZIX-VISXPRAWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane incubated for 60 mins by gamma counter method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 266.33, ALogP -0.2, HBA 8, HBD 3, PSA 101.88, QED 0.69
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cc1C1CC1
InChIKey: FNQRSRPFLBESTI-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.52, ALogP 4.5, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)nc1C
InChIKey: CELALJBVZFNKGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 482.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): CCc1cc(N2CCC2)nc2cc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)c3)cc(F)c12
InChIKey: IYLVXRPTRVAFJZ-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 539.62, ALogP 5.29, HBA 9, HBD 1, PSA 104.21, QED 0.3
Compound (SMILES): O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIKey: FGPQIEDRTXLBES-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.93, ALogP 4.08, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: UVPXCTIIUXCMDY-RRPNLBNLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 540.67, ALogP 2.47, HBA 4, HBD 6, PSA 163.19, QED 0.08