lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cnc3cccnc3n2)c1
InChIKey: PQLMRWLEKAGSLO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 252.23, ALogP 2.6, HBA 5, HBD 0, PSA 81.81, QED 0.52
Compound (SMILES): CCCCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GVAPDXKVTBMFJQ-LSTAPTTBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534.17, ALogP 5.46, HBA 8, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccccc3)cc2)cc1
InChIKey: UFUPKHACLGBXTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.52, ALogP 4.79, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccsc2)CC[C@H](O)CC1
InChIKey: CSUHOHYPCQXOBM-RHDGDCLCSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in PBMC derived PHA-activated T-lymphocyte cells incubated for 5 days by manual patch clamp method
Measurement: IC50 = 56.83 nM (pChEMBL 7.25)
Descriptors: MW 345.46, ALogP 3.36, HBA 4, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)c2n1
InChIKey: CXHHPDOSCPSDLJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.73, ALogP 3.18, HBA 8, HBD 1, PSA 108.54, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C3CC3)N2Cc2ccc(Cl)cc2)cc1
InChIKey: GKITXXDALIHIEC-IAPPQJPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 529.04, ALogP 5.13, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(NC(=O)CS)cc3)c2n1
InChIKey: UJUMTIZUURNQEZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 347.83, ALogP 2.58, HBA 6, HBD 3, PSA 85.83, QED 0.5
Compound (SMILES): Clc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: SQARWLAUMRYONO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 3797 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.9, ALogP 4.04, HBA 4, HBD 1, PSA 42.74, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3ccccc3OC)cc1)CC2
InChIKey: XBDITJQFDVUYIM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 3.96, HBA 8, HBD 0, PSA 74.53, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4ccccc4OC)n3)cc1)CC2
InChIKey: PIETVFWPBCONMK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 3.96, HBA 8, HBD 0, PSA 74.53, QED 0.39
Compound (SMILES): Cc1cccc(-c2cnc3cccnc3n2)c1
InChIKey: WZYIETQKHAJJIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.26, ALogP 3, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): Fc1cccc(-c2cnc3cccnc3n2)c1
InChIKey: FEVTUWWOBOHNRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 225.23, ALogP 2.83, HBA 3, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: FGYOTSYWPQEGSP-RCGKAVQVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.09, ALogP 4.29, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cccc(OC)c4OC)n3)cc1)CC2
InChIKey: DCSAWODQLYGNLD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.59, ALogP 3.96, HBA 9, HBD 0, PSA 83.76, QED 0.34
Compound (SMILES): COC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIKey: NEJDEYZFTDRNEU-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Novagen) to prepare a construct for C-terminal fusion of 6× histidine tag. After transformation of Rosetta 2 (DE3) E. coli, the expression of the protein was induced with IPTG. The E. coli was collected and homogenized, followed by the affinity purification of the 6× histidine fusion protein using HisTrap HP columns (GE Healthcare Japan Corp.) and gel filtration purification using Superdex 200 columns (GE Healthcare Japan Corp.) to obtain the IDH1R132H or IDH1R132C protein of interest.IDH1R132H and IDH1R132C each convert 2-oxoglutarate and NADPH to D-2-hydroxyglutarate (2-HG) and NADP+. Therefore, the activity of the IDH1R132H and IDH1R132C enzymes can be measured by detecting NADPH levels.The enzyme inhibitory activity evaluation was carried out as follows: 40 μL each of reaction solutions containing different concentrations of each compound (100 mM Tris-HCl (pH 7.5), 150 mM NaCl, 20 mM MgCl2, 0.5 mg/mL bovine serum albumin, 1 mM reduced glutathione, 40 μM NADPH, 0.5 mM 2-oxoglutarate, 0.5% dimethyl sulfoxide, 50000 to 0.128 nM compound, and 12 nM IDH1R132H or 10 nM IDH1R132C as the enzyme) was added to each well of 384-well plates (Greiner Bio One International GmbH, #781096) and incubated at room temperature. While NADPH-derived fluorescence was occasionally monitored, the reaction was terminated by the addition of 5 μL of 0.5 M EDTA before consumption of NADPH. 5 μL of WST-8 reagent (Dojindo Laboratories, #CK04) was further added and mixed therewith. 15 minutes later, the absorbance at 450 nm was measured using a plate reader (PerkinElmer, Inc., EnVision). The observed absorbance value reflects the amount of residual NADPH. From the absorbance data, the enzyme inhibitory activity of each compound at each concentration was calculated and analyzed using medical statistical analysis software GraphPad Prism to calculate an IC50 value.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.8, ALogP 6.92, HBA 6, HBD 1, PSA 94.56, QED 0.27
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: ANMOZAVTGKUKSW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.94, ALogP 6.67, HBA 6, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: YELAWQNBZMBKBU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.42, ALogP 2.17, HBA 6, HBD 2, PSA 92.25, QED 0.62
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)[nH]n1)NO
InChIKey: CLUHPCLJHVVENS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.5, ALogP 4.01, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: OYLLLDOWWGLIFD-CCYJULIYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.15, ALogP 5.85, HBA 8, HBD 3, PSA 96.09, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: MBHVQSBNXFIZRT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.46, ALogP 1.91, HBA 8, HBD 2, PSA 151.46, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4c(OC)cccc4OC)n3)cc1)CC2
InChIKey: HGQJTOOVGSMYNQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.59, ALogP 3.96, HBA 9, HBD 0, PSA 83.76, QED 0.34
Compound (SMILES): CC1CCCOc2nc(c(-c3nnc[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: SLAOGTKMNBBWTL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.41, ALogP 0.93, HBA 9, HBD 3, PSA 166.69, QED 0.43
Compound (SMILES): Cc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: YHAWXRMDNGDHND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.54, ALogP 4.18, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)CC2)cc1
InChIKey: KQLLCABSQYGITI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 563.43, ALogP 1.22, HBA 7, HBD 4, PSA 163.06, QED 0.39
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(CNC(=O)CS)cc3)c2n1
InChIKey: XKMFNBPTLBJQDT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.85, ALogP 1.66, HBA 7, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 5138 nM (pChEMBL 5.289999961853027)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3cccc(F)c3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: XKVGYAOBWAFGIP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)ccc2n1
InChIKey: IJWNWVKVBJUIJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccc(F)cc4)c3c2)[nH]n1)NO
InChIKey: GDJCBPPBZKYUGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 464.5, ALogP 4.01, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)Cc3ccccc3)cc2OC2(CCCCC2)N1Cc1ccccc1
InChIKey: HVTRCVYXRYQXFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.58, ALogP 5.29, HBA 5, HBD 0, PSA 72.91, QED 0.45
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RIXQKSSRNWLDNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.53, ALogP 3.13, HBA 5, HBD 3, PSA 114.18, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): C=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3nc(F)cc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: NRKYICITCPBBEB-HSTJUUNISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.65, ALogP 4.7, HBA 7, HBD 1, PSA 90.9, QED 0.37
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIKey: FUYBXRVZBAFANK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 13420 nM (pChEMBL 4.869999885559082)
Descriptors: MW 452.96, ALogP 5.44, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): NC1CCN(c2ncnc3cc(C(=O)NC4CCNC4)ccc23)CC1
InChIKey: DKCVHTQQDQISQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.43, ALogP 0.65, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: HEUDUTKTUQTOGI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 366.38, ALogP 1.18, HBA 7, HBD 2, PSA 105.14, QED 0.62
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2OC2(CCOCC2)N1Cc1ccccc1
InChIKey: NCCKLSUINLSXNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 3.9, HBA 8, HBD 0, PSA 125.28, QED 0.28
Compound (SMILES): Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: VINSCOZAZPCNEQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)C2)cc1
InChIKey: IKFSTRXQCRBUMB-MXNGAVTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 574.66, ALogP 2.05, HBA 7, HBD 3, PSA 154.27, QED 0.35
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)c1
InChIKey: BTJFWAIKHAVXFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 5.02, HBA 6, HBD 0, PSA 96.7, QED 0.47
Compound (SMILES): COc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C)cc1
InChIKey: QVOLRHFIVLLKJX-HFJWLAOPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.58, ALogP 4.1, HBA 5, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12
InChIKey: VQUQBABVYFSBGV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 610.42, ALogP 3.03, HBA 7, HBD 4, PSA 158.99, QED 0.24
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21
InChIKey: LWESULBNIZPVGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 518.55, ALogP 3.29, HBA 8, HBD 1, PSA 115.23, QED 0.44
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZHSULWJCWFHCBW-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.99, ALogP 3.89, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3ccsc3C(=O)Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: WNSLCYTWPQLIRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR-1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.9, ALogP 5.5, HBA 7, HBD 2, PSA 85.37, QED 0.4
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3ccc(=O)[nH]n3)ccc2F)Cc2nnc(-c3ccccn3)n21
InChIKey: XSFSSKNUUFPNJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.46, ALogP 2.37, HBA 7, HBD 1, PSA 109.66, QED 0.52
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc(OC)c1OC
InChIKey: DYOVHRDVYRENAS-GHXNOFRVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 2.76, HBA 9, HBD 1, PSA 94.93, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(C(=O)Nc5ccccc5N)cc4)[nH]n3)cc2)CC1
InChIKey: LGUIRLCWSHKUOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 509.61, ALogP 4.31, HBA 6, HBD 4, PSA 119.38, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3ccc(OC)c(OC)c3OC)cc1)CC2
InChIKey: IJINHBJMKHRPQM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): CCOc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccccc4C3)c1)C2
InChIKey: WBCVDRZVVAKYIO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 428.49, ALogP 4.1, HBA 4, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)ccc2N(C)[C@H]31
InChIKey: OXTBVDQJIRSABZ-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 572.67, ALogP 5.77, HBA 6, HBD 4, PSA 115.72, QED 0.19
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HPZMBNAUJXFVNL-ZPTNXYKCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.03, ALogP 3.49, HBA 9, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: UECXADKPMGVFDR-HTFNCDPISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.4, ALogP 2.27, HBA 9, HBD 3, PSA 122.39, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C#CCCl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: GJXIMBCSVYGDQH-YUDQIZAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 incubated for for 2 hrs in presence of substrate by FRET assay
Measurement: Ki = 54.21 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.02, ALogP 5.94, HBA 3, HBD 1, PSA 62.3, QED 0.25
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZXSCKGUKWIMOSM-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 492.04, ALogP 4.67, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LJSHEDSLOSMRDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3cccc(Br)c3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: KLTINOYORPNONT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.38, ALogP 6.65, HBA 6, HBD 1, PSA 80.95, QED 0.26
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIKey: ILXDCAUPPIOQMK-YLHCSOALSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 623.14, ALogP 3.09, HBA 7, HBD 3, PSA 154.27, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HFPZHQLESGVWLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.42, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PEFISWLTINOYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccn3C)n21
InChIKey: NEPACRZSUVBRFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 498.52, ALogP 2.86, HBA 8, HBD 1, PSA 114.59, QED 0.41
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3nccc1c3n2
InChIKey: PPZGIXPLPSHEHY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 347.38, ALogP 2.93, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C)C(=O)OC4)cc2)CC1
InChIKey: PUYKVXYHYSNEOJ-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.52, ALogP 2.57, HBA 7, HBD 1, PSA 90.9, QED 0.7
Compound (SMILES): CN1c2ccc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21
InChIKey: SVIQNGUEMPOZMW-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 558.64, ALogP 5.47, HBA 6, HBD 5, PSA 126.72, QED 0.18
Compound (SMILES): COc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: MHFBZPRAMLINSJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.54, ALogP 3.88, HBA 7, HBD 4, PSA 134.16, QED 0.15
Compound (SMILES): CNCCN1CC[C@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: RMIWGHBRLVZTBB-IBGZPJMESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Displacement of 3H-SAM from human PRMT4 in presence of substrate by SPA assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 419.53, ALogP 1.86, HBA 7, HBD 4, PSA 108.2, QED 0.44
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
InChIKey: MRKFVLTUFONGMP-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin using N-succinyl-Ala-Ala-Pro-Phe p-nitroanilide as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.37, ALogP 3.16, HBA 8, HBD 1, PSA 113.88, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccccc4OC)o3)cc1)CC2
InChIKey: WNGGDGHHAXKFEC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 5.03, HBA 7, HBD 0, PSA 69.85, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WAQSXJCBXLFGKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.44, ALogP 3.49, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: GYPNCSYMNLQDPF-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 508.49, ALogP 4.94, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): CC1CCCOc2nc(c(-c3ccn[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: PCEMUDBYUNXBGE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)c(C)n2)cc1
InChIKey: GDZTYDDBHMPKTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 889.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIKey: LMBGLFJTKANOKK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.85, HBA 4, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): C=CC(=O)Oc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: XYRHGXCDOPLTBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.47, ALogP 3.52, HBA 9, HBD 1, PSA 101.03, QED 0.2
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccs4)c3c2)[nH]n1)NO
InChIKey: MITSSTIPPZCDRU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.54, ALogP 3.93, HBA 7, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccc(Cl)cc4)c3c2)[nH]n1)NO
InChIKey: BXTHCXOSOMJIQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 480.96, ALogP 4.52, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): CNCCN1CC[C@@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: RMIWGHBRLVZTBB-LJQANCHMSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Displacement of 3H-SAM from human PRMT4 in presence of substrate by SPA assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 419.53, ALogP 1.86, HBA 7, HBD 4, PSA 108.2, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(Br)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: LSCWLQSJJYTOJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.4, ALogP 6.75, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): Cc1cscc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: VBHPPIGKCSGSGG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.94, ALogP 6.67, HBA 6, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)cc1
InChIKey: DCSWPVYJGLVXRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 5.02, HBA 6, HBD 0, PSA 96.7, QED 0.47
Compound (SMILES): CNCCNCc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCCCC3)C2)cc1
InChIKey: HOTVGBQTCMXBLC-RQNOJGIXSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.61, ALogP 4.28, HBA 5, HBD 3, PSA 71.2, QED 0.44
Compound (SMILES): COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4C3)c1)C2
InChIKey: CVUVYFMEWGOIBY-UHFFFAOYSA-O
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 733.83, ALogP 7.48, HBA 5, HBD 1, PSA 79.31, QED 0.11
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CNCCN)cc1
InChIKey: LUBCTIQAZDQPJR-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 273.38, ALogP 2.52, HBA 3, HBD 3, PSA 63.07, QED 0.68
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: VAKRHVDJYPRWAU-XEMBYONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 433.28, ALogP 0.66, HBA 8, HBD 3, PSA 110.08, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)ccc5ccccc45)o3)cc1)CC2
InChIKey: VUDNGPLZWGUZDD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.62, ALogP 6.18, HBA 7, HBD 0, PSA 69.85, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccc(C)cc3)cc2)cc1
InChIKey: JGMXSFMOWKJGNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 448.54, ALogP 4.8, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccsc2)CCOCC1
InChIKey: RLGPEIMOONDSLB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.44, ALogP 3.23, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Binding affinity to human BMPR1B assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): C1=C(c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)COC1
InChIKey: YKOORZPNFGWYGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.54, ALogP 6.13, HBA 7, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: MBYJXKZXQPJSFR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: OHEAMFYXJIKCRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)[nH]n1)NO
InChIKey: GUBLCMOQZJHWRT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.54, ALogP 4.26, HBA 6, HBD 4, PSA 124.93, QED 0.15