lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: WYVDFOFDVCFARJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 539.68, ALogP 4.75, HBA 8, HBD 2, PSA 82.34, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC(=O)C2CCCCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: HYUMCNFKBIJDBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 608.66, ALogP 6.56, HBA 4, HBD 4, PSA 120.16, QED 0.22
Compound (SMILES): O=C(NO)c1ccc2nc[nH]c2c1
InChIKey: DUTODINYDRDFMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 177.16, ALogP 0.68, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QXQOXNDSAWLDQI-UXRCSBNESA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q11203
Assay: Inhibition of ST3GAL3 (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 654.76, ALogP 6.46, HBA 10, HBD 3, PSA 194.99, QED 0.14
Compound (SMILES): Cc1cc(CN2C(=O)COc3cc(CCCOC4CCNCC4)ccc32)no1
InChIKey: IBJBISFRHZNHQQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.46, ALogP 2.61, HBA 6, HBD 1, PSA 76.83, QED 0.74
Compound (SMILES): Cc1ccc2nc([C@H]3CC[C@@H]3c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)cn2n1
InChIKey: FRCVEDNJZOTLAH-GJZGRUSLSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2 expressed in Sf9 cells using cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.46, ALogP 2.48, HBA 8, HBD 1, PSA 102.99, QED 0.56
Compound (SMILES): [O-][S+](c1nnc(-c2ccc(Cl)cc2)o1)C1COC1
InChIKey: YEJAXBSYPLMFAC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.72, ALogP 1.9, HBA 5, HBD 0, PSA 71.21, QED 0.81
Compound (SMILES): COc1ccccc1-c1nnn(CC(=O)N(C)c2ccccc2)n1
InChIKey: YYYRLEHCQRPZIC-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.36, ALogP 2.01, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3nc4ccccc4s3)c2C12CCC2
InChIKey: ROXROCKFUBPYBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 3.75, HBA 4, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): COC/C=C/c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: YCDPWDQAWPACOP-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.9, ALogP 6.02, HBA 7, HBD 1, PSA 78.39, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc2nc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccoc5c4)C3)sc2c1
InChIKey: VQMMCLGQUZHRAX-QUCCMNQESA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U419
Assay: Inhibition of recombinant N-terminal Plasmodium falciparum NMT expressed in Escherichia coli using peptide substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 476.6, ALogP 5.03, HBA 6, HBD 2, PSA 87.47, QED 0.41
Compound (SMILES): [O-][S+](c1nnc(-c2ccc(Cl)cc2)o1)C1CCOC1
InChIKey: RVPWSAGLRNOZEF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.75, ALogP 2.29, HBA 5, HBD 0, PSA 71.21, QED 0.81
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCl)cs1
InChIKey: HCYKAKLBUXPOIM-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 292.79, ALogP 3.25, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC(C)COc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: LIVCNFDFHAULDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.79, ALogP 4.85, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CN(C)C(=O)CCOc1ccccc1Oc1cccc2cc(C#N)ccc12
InChIKey: QIORNPOXHBDSPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.41, ALogP 4.36, HBA 4, HBD 0, PSA 62.56, QED 0.66
Compound (SMILES): CCn1c(CNc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: LIPZHNMYVJWAIY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 310.36, ALogP 2.79, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): COc1c(C)cccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccc(=O)[nH]c2c1
InChIKey: FQZFEFMMNKDYOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 443.5, ALogP 3.75, HBA 4, HBD 3, PSA 104.05, QED 0.44
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C1
InChIKey: JCJPULSXBJOKRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 307.36, ALogP 2.75, HBA 2, HBD 3, PSA 76.81, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3n[nH]c4ccc(C(=O)N[C@H]5CC[C@H](N)C5)cc34)[nH]c2c1
InChIKey: DAFHSKGYWWBZJG-STQMWFEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 390.45, ALogP 2.72, HBA 5, HBD 4, PSA 121.71, QED 0.43
Compound (SMILES): O=S(=O)(c1nnc(-c2ccc(Cl)cc2)o1)C1CCOC1
InChIKey: NWRAZBYUTWQNGW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.75, ALogP 1.95, HBA 6, HBD 0, PSA 82.29, QED 0.86
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cncnc1
InChIKey: UEFVIGRQWXWJKV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(N)=O
InChIKey: BSQLZYLYNZVTMY-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.37, ALogP 1.33, HBA 7, HBD 3, PSA 141.54, QED 0.5
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: MWYVWEAGGKBLGP-VDJWSQCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.56, ALogP 5.01, HBA 7, HBD 1, PSA 96, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: DEIZJPMLDLKNGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 578.71, ALogP 5.19, HBA 6, HBD 3, PSA 103.53, QED 0.24
Compound (SMILES): COCC[S+]([O-])c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: PTBNPORYEXERDS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 286.74, ALogP 2.14, HBA 5, HBD 0, PSA 71.21, QED 0.79
Compound (SMILES): COc1ccc2nc(-c3n[nH]c4ccc(C(=O)NCCCN)cc34)[nH]c2c1
InChIKey: VETOPJAZNDMWII-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.337 nM (pChEMBL 9.470000267028809)
Descriptors: MW 364.41, ALogP 2.19, HBA 5, HBD 4, PSA 121.71, QED 0.39
Compound (SMILES): C=CCO[C@@H]1C[C@@H](CNC(=O)c2cc(CCCF)cc(OC)c2OC)N(CC=C)C1
InChIKey: RTBMOTWSSZKVDC-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.53, ALogP 3.17, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1ccncn1
InChIKey: ABJMSYIDRSZDTF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: CZQLAKQHNHBYLF-PSYZWBJOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 363.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.5, ALogP 5.66, HBA 5, HBD 1, PSA 83.11, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C)C(C)C
InChIKey: OOGHGBCRVSBUHH-GOYXDOSHSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002196a CASP2
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 543.57, ALogP -2.09, HBA 8, HBD 7, PSA 237.17, QED 0.1
Compound (SMILES): CC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: HEUMICXHYHSARI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): COc1cccc(N(C)C(=O)Cn2nnc(-c3ccccc3)n2)c1
InChIKey: IDJCJUCDBMAOLG-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.36, ALogP 2.01, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(OC5CCNCC5)cnc43)cc2OC)cn1
InChIKey: MFWYFFBRKHWQDQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.55, ALogP 3.6, HBA 9, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NO)cc1
InChIKey: KDQODGBIDFRVSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.41, ALogP 1.31, HBA 7, HBD 3, PSA 136.54, QED 0.45
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: NUVAJPGEDMWANE-DYVQZXGMSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to Folate receptor alpha in human KB cells assessed as dissociation constant
Measurement: Kd = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1166.39
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2CC(F)(F)CCN2)c2cc[nH]c12
InChIKey: XGYMFBQYPBEHHA-ZDUSSCGKSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemiluminescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.43, ALogP 3.5, HBA 4, HBD 3, PSA 65.61, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(-c3ccccc3)n2)cc1
InChIKey: NLEHUAVUEXQUDR-AFUMVMLFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.5, ALogP 3.33, HBA 7, HBD 3, PSA 139.67, QED 0.28
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(B(O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: AOEGCDLLHHJRKB-ORVWWNJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.37
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CN5CCN(C)C5=O)n4)cc3n2)cnc1OC
InChIKey: SUGVMHZDZMFCQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 460.5, ALogP 2.81, HBA 9, HBD 1, PSA 110.01, QED 0.45
Compound (SMILES): Cc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccccc2)n3C)cc1
InChIKey: ANCMYZQOXZCOHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 366.42, ALogP 3.93, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): COc1ccc(COc2ccc(Cn3c(N)nc4ccccc43)cc2OC)cc1F
InChIKey: AFEFAAYXJDTDGJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.45, ALogP 4.4, HBA 6, HBD 1, PSA 71.53, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(OC)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: HXHQMBYAFROROM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 558.68, ALogP 4.65, HBA 6, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): C=CC(=O)n1c(=O)n(CCOc2cc(Cl)ccc2Oc2cc(Cl)cc(C#N)c2)c2ccccc21
InChIKey: GIUQLAHRSNRYER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.33, ALogP 5.68, HBA 7, HBD 0, PSA 86.25, QED 0.31
Compound (SMILES): CCC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KKKVUEKZGIPXTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: NPBCXBMRRPORQY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 435.5, ALogP 5.68, HBA 3, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): NCC1CCCN(C(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)c3c2)C1
InChIKey: YCSCIPYSCCGWLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 459.55, ALogP 2.75, HBA 6, HBD 3, PSA 116.16, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BLXKYRWQAZXZPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 708.82, ALogP 4.37, HBA 11, HBD 5, PSA 188.96, QED 0.1
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccccc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: ORNRLWNPTCNJNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.45, ALogP 3.43, HBA 3, HBD 3, PSA 94.82, QED 0.49
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-ACDBMABISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1ccccc1
InChIKey: LUTFYBNJYIRZJS-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 311.32, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(NC1COC1)N1Cc2[nH]nc(-c3cc4ccc(Cl)c(F)c4[nH]3)c2C12CCC2
InChIKey: AJPNXYZVHYVNEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.86, ALogP 3.65, HBA 3, HBD 3, PSA 86.04, QED 0.6
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1C#N
InChIKey: FXRDGRSCAWBSDW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): C=CC(=O)N(C)CCOc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: MYJVBQAXXKBPNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.25, ALogP 4.68, HBA 4, HBD 0, PSA 62.56, QED 0.64
Compound (SMILES): CN1CCCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: LERRPIJXJPRERH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.55, ALogP 3.28, HBA 7, HBD 1, PSA 66.41, QED 0.68
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: RNGUEWZUGLSAFM-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 3516 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.46, ALogP 2.26, HBA 8, HBD 4, PSA 161.77, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc4c(c3)OCO4)CCC(=O)N12
InChIKey: PHMQHDGOZOOPDU-XHGLXQHVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 542.64, ALogP 4.1, HBA 5, HBD 1, PSA 91.42, QED 0.51
Compound (SMILES): O=C(C1CC1)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C12CCC2
InChIKey: GRHXYAQDTMFSCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.41, ALogP 3.69, HBA 2, HBD 2, PSA 64.78, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(C(F)(F)F)cc3)CCC(=O)N12
InChIKey: GUQXRLABAASWPP-GFNGZDJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 566.62, ALogP 5.39, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)N(C)c3ccc(F)cc3)n2)c1
InChIKey: FIQOGUVWYKKKCL-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.35, ALogP 2.15, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)ncc1C
InChIKey: YODZWPFTBUADGX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 507.66, ALogP 3.99, HBA 9, HBD 3, PSA 94.65, QED 0.44
Compound (SMILES): O=S(=O)(Cc1cccnc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: STOBOFMVGTYWIL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.77, ALogP 2.76, HBA 6, HBD 0, PSA 85.95, QED 0.73
Compound (SMILES): C=CC(=O)N(C)CCOc1ccc(Cl)c(Oc2cccc3cc(C#N)ccc23)c1
InChIKey: KNIKUULABJERFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.87, ALogP 5.18, HBA 4, HBD 0, PSA 62.56, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: OLGOKOAXVMKSSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 521.64, ALogP 4.47, HBA 8, HBD 3, PSA 118.37, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(C#Cc4csc(C)n4)ncnc3n2C)cc1
InChIKey: YXUKJCBWFBVADD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 5566 nM (pChEMBL 5.25)
Descriptors: MW 387.47, ALogP 3.69, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2OC)ncc1C(F)(F)F
InChIKey: GFFVSBZSQJUZJY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 591.66, ALogP 4.71, HBA 10, HBD 3, PSA 103.88, QED 0.34
Compound (SMILES): O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(C2CN(C(=O)c3ccc4c(c3)COB4O)C2)CC1
InChIKey: HLOWXQVCVKPDCQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.18
Compound (SMILES): CC(C)NC(=O)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C12CCC2
InChIKey: APTPGSKMLFOZPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.44, ALogP 3.87, HBA 2, HBD 3, PSA 76.81, QED 0.66
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: ATRXVDABPHOTRB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wild type human THP1-Dual cells assessed as increase in IRF-mediated immune response incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 534.54, ALogP 4.41, HBA 7, HBD 3, PSA 141.23, QED 0.37
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: OWNUNODFGFPRHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 79890 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.74, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: QEKZAHOOBZTAQJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 449.53, ALogP 5.1, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)c2)c(-c2cccc(O)c2)n1
InChIKey: ULAZKRKKWCLPNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 505.64, ALogP 4.85, HBA 7, HBD 3, PSA 109.14, QED 0.28
Compound (SMILES): N#Cc1cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)cc(-c2c[nH]c(=O)[nH]c2=O)n1
InChIKey: ZOQGPLBZMRYIGA-KRWDZBQOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition and measured after 60 mins by Rapidfire MS analysis
Measurement: IC50 = 2.041 nM (pChEMBL 8.6899995803833)
Descriptors: MW 534.41, ALogP 2.21, HBA 9, HBD 2, PSA 145.58, QED 0.37
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: FKSRGCRNFJTPEQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 423.47, ALogP 2.45, HBA 8, HBD 1, PSA 100.27, QED 0.68
Compound (SMILES): CC1(C)C(/C=C/C2=C(SC[C@H](NC(=O)CNC(=O)Cc3cc4c(=O)[nH]c(N)nc4[nH]3)C(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: VIEJBWZRFWTBRB-LHEWISCISA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to Folate receptor alpha in human KB cells assessed as dissociation constant
Measurement: Kd = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1059.3
Compound (SMILES): CN(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: ZMIWASJQGJDUFY-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.32, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C#N
InChIKey: OFEFRENRYAYAGU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.16, ALogP 3.34, HBA 4, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2CCCCN2)c2cc[nH]c12
InChIKey: XBSKCFZRWRRVTB-AWEZNQCLSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemiluminescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.45, ALogP 3.25, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1/C(N)=N/O
InChIKey: OWHMMNCEQSPPJR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.19, ALogP 2.56, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: QODHNMBBWHFBBL-ZWKOTPCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.55, ALogP 2.16, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): CCc1nccn1Cc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: CNHCUTNZXTUXPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.51, ALogP 3.75, HBA 10, HBD 1, PSA 104.28, QED 0.38
Compound (SMILES): [O-][S+](Cc1ncccn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: MZIWENCLBBMTQK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.76, ALogP 2.49, HBA 6, HBD 0, PSA 87.76, QED 0.69
Compound (SMILES): NC(=O)NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: KARZKQUFIJTADF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.42, ALogP 0.5, HBA 6, HBD 4, PSA 162.2, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(OC)cc3)CCC(=O)N12
InChIKey: OQFQVNPWOAGWMN-PEXXQYNDSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 528.65, ALogP 4.38, HBA 4, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
InChIKey: AUCNOEVVTZMYMI-GKRYNVPLSA-N
Target: Human immunodeficiency virus type 1 Gag protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77YG1
Assay: Binding affinity to HIV1 Gag assessed as dissociation constant
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 976.34, ALogP 7.9, HBA 10, HBD 2, PSA 157.94, QED 0.09
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: FSSLNJMGXXSDHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 57220 nM (pChEMBL 4.239999771118164)
Descriptors: MW 314.31, ALogP 4.09, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIKey: CILMANZPCMJNIH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 451.57, ALogP 6, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)NO)c(-c3ccccc3)n2)cc1
InChIKey: WBCRLOBSJUFYCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.38, ALogP 1.31, HBA 6, HBD 3, PSA 127.31, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2cccc(Nc3cc4nc(-c5cnc(OC)c(OC)c5)ccn4n3)n2)c1
InChIKey: BNYGDAZWSZFPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 541.57, ALogP 3.89, HBA 11, HBD 2, PSA 134.02, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: COPYZSNGSBWTJV-OEAKJJBVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.47, ALogP 3.99, HBA 6, HBD 2, PSA 113.7, QED 0.34
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc4ccccc34)c2)c(-c2cccc(O)c2)n1
InChIKey: BSUSBTSNFYUPPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.7, ALogP 6.01, HBA 7, HBD 3, PSA 109.14, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C#Cc4ccccc4)ncnc3n2C)cc1
InChIKey: OIYWWKBIBPZHKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 382.42, ALogP 3.63, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccn(C(C)C)c2c1
InChIKey: YQDLYACDSBBFTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.57, ALogP 5.39, HBA 4, HBD 3, PSA 95.99, QED 0.3
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccoc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: GWGWCDFVSGWHNI-VQTJNVASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.54, ALogP 3.81, HBA 7, HBD 2, PSA 102.27, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2ccc(C(=O)N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: IFVXDIGDQOEHCW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 510.59, ALogP 5.22, HBA 4, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN2CCOCC2)c1
InChIKey: MJYDEMQQAXNGAM-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 521.98, ALogP 5.71, HBA 8, HBD 1, PSA 81.63, QED 0.32
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(Oc4ccccc4)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: BWYNECYPLCBWPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 491.55, ALogP 5.22, HBA 4, HBD 3, PSA 104.05, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(C)cc3)CCC(=O)N12
InChIKey: ZSMOWNZRBVKGGT-JWMKGCOUSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.65, ALogP 4.68, HBA 3, HBD 1, PSA 72.96, QED 0.52
Compound (SMILES): COCC(=O)NCc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: WVFAKEBPNFHPRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 449.47, ALogP 2.21, HBA 10, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)cc2c1cnn2C1CCCC1
InChIKey: NJCTWSSGWHOKEM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin) by high-throughput screening analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 293.37, ALogP 3.43, HBA 3, HBD 1, PSA 50.68, QED 0.8