lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1
InChIKey: GLBJJMFZWDBELO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.1, HBA 4, HBD 2, PSA 79.37, QED 0.77
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CNCCc1ccccn1
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.3, QED 0.32
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GECHUMIMRBOMGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.3, ALogP 1.46, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): Nc1ccc(O)c(C(=O)O)c1
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 480.34 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJWGCZQGTQBSAC-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 422.57, ALogP 2.43, HBA 5, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: IRVKXZUMTITJIC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VGPQHQDBSBJSAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.84, ALogP 5.46, HBA 3, HBD 2, PSA 51.37, QED 0.44
Compound (SMILES): COC(=O)COc1cccc(/C=C/c2ccc3cc(C)ccc3n2)c1
InChIKey: UOONJQMNLJHZMN-VQHVLOKHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 333.39, ALogP 4.27, HBA 4, HBD 0, PSA 48.42, QED 0.65
Compound (SMILES): CCCCCCC#Cc1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C
InChIKey: NIKJJDARCUJOSC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.56, ALogP 5.79, HBA 5, HBD 0, PSA 74.63, QED 0.31
Compound (SMILES): O=C1NC(C(=O)Nc2ccccc2)CCCCCCC1CS
InChIKey: LFGLQILSVWWLAK-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.46, ALogP 3.01, HBA 3, HBD 3, PSA 58.2, QED 0.75
Compound (SMILES): O=C1NC(C(=O)O)CCCCCCC1CS
InChIKey: MWNHNWDDMZYRSH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 245.34, ALogP 1.46, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2coc(-c3cc4ccccc4o3)n2)CC1
InChIKey: JCBILKVEETVNCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.01, HBA 7, HBD 1, PSA 66.91, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
InChIKey: VZNKQCCTTRDGPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 301.35, ALogP 1.07, HBA 5, HBD 1, PSA 107.44, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1
InChIKey: NKPDCGFEJUINIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 303.32, ALogP 0.47, HBA 6, HBD 2, PSA 127.67, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
InChIKey: VXLVYFXPZGPXCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 317.34, ALogP 0.77, HBA 6, HBD 1, PSA 116.67, QED 0.89
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC[S+]([O-])c2n[nH]c(O)n2)C(=O)O)c(F)c1
InChIKey: QHFCCIPBELKNJQ-QZGYYEBRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 609.64, ALogP 2.33, HBA 10, HBD 5, PSA 200.51, QED 0.12
Compound (SMILES): CC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIKey: GUSIRVISUKPQFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 360.44, ALogP 4.25, HBA 5, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)c(F)c1
InChIKey: XYXLQRNXFWSKBS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 706.71, ALogP 3.5, HBA 11, HBD 4, PSA 222.03, QED 0.08
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCCC(=O)O)C(=O)O)c(F)c1
InChIKey: GUKNYEBQDURQGG-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.56, ALogP 3.56, HBA 7, HBD 4, PSA 152.95, QED 0.2
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(C2CCCCC2)n1
InChIKey: XMZFMGPJSAQYLZ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.42, ALogP 3.08, HBA 5, HBD 2, PSA 76.72, QED 0.91
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CCCc1ccccc1)c1ccc(C#N)cc1
InChIKey: CKADUCCMLBGQGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.55, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CC(C)(C)C)c1ccc(C#N)cc1
InChIKey: XXNOXIHVPUERGU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.51, ALogP 4.87, HBA 5, HBD 0, PSA 74.63, QED 0.56
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1
InChIKey: WKAGYWLHSJYLDM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.48, ALogP 4.26, HBA 6, HBD 0, PSA 87.52, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC(=O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: YVWSHNWXOPHPEF-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 496.69, ALogP 2.33, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)c(F)c1
InChIKey: KQAHGPNTUDHJAL-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 522.53, ALogP 3.17, HBA 7, HBD 4, PSA 152.95, QED 0.28
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1
InChIKey: YITSBGUNCGEFBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 629.8, ALogP 6.61, HBA 8, HBD 1, PSA 93.48, QED 0.1
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: NSHKRWLPXPEHTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 615.77, ALogP 6.22, HBA 8, HBD 1, PSA 93.48, QED 0.12
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1
InChIKey: HZBWHMWKDXVMMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 601.74, ALogP 5.83, HBA 8, HBD 1, PSA 93.48, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)C(=O)O)cc1
InChIKey: LXCTYQRQUPZROK-DTXPUJKBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 638.79, ALogP 3.58, HBA 7, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](CSc2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: NOCNHIRKYDUCKV-OAQYLSRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.58, ALogP 2.22, HBA 10, HBD 4, PSA 170.11, QED 0.17
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c(F)c1
InChIKey: QFEQCFQLFPXLAB-NDEPHWFRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 661.71, ALogP 3.51, HBA 9, HBD 4, PSA 178.89, QED 0.16
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(=O)(=O)C(F)(F)F)C(=O)O)c(F)c1
InChIKey: ITMXYFCWQQUQBE-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 639.58, ALogP 2.66, HBA 9, HBD 4, PSA 178.89, QED 0.18
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1
InChIKey: RCYBYSAMEBZDEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.51, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: BLQKVVSYQJRJSW-PFXBLUCKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on human calpain 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.57, ALogP 2.62, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: VRJLGQJDRSVEKS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration of compound against renin human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 752.01, ALogP 4.78, HBA 8, HBD 7, PSA 192.11, QED 0.1
Compound (SMILES): COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
InChIKey: CNGDZXAWOIPFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 297.36, ALogP 1.64, HBA 5, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
InChIKey: GYTMHWVFKHLDEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 281.36, ALogP 1.93, HBA 4, HBD 1, PSA 77.23, QED 0.87
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1sc3ccccc3c21
InChIKey: JJQPROAZGIYDBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 342.38, ALogP 4.57, HBA 3, HBD 2, PSA 61.96, QED 0.4
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CSc2c[nH]nn2)C(=O)O)c(F)c1
InChIKey: ZBZHWMKFQIBCFP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.59, ALogP 2.82, HBA 9, HBD 4, PSA 157.22, QED 0.17
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c(F)c1
InChIKey: JWZCURWHOATNAI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 675.74, ALogP 3.9, HBA 9, HBD 4, PSA 178.89, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC[S+]([O-])c2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: YKWFBMGKRFNJQM-RJEKAADTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 594.63, ALogP 2.02, HBA 10, HBD 4, PSA 193.17, QED 0.14
Compound (SMILES): CC(C)CC(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)NC(C)C(=O)NC(=O)C(C)C)C(C)C
InChIKey: ZHZKJCXZCUCRBO-BDIPSUJLSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.7, ALogP 2.1, HBA 6, HBD 4, PSA 150.54, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-DQMJNTIXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(CCl)cs1
InChIKey: NBUKMHXINQOFDI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 190.66, ALogP 1.84, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: RAIIKBZUVAKIAR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 534.68, ALogP 6, HBA 6, HBD 1, PSA 104.87, QED 0.36
Compound (SMILES): CC(C)CC(=O)NC(C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C)C(=O)NC(C)C(=O)NC(=O)C(C)C)C(C)C
InChIKey: PEGDKLMWMSJXHC-IPHNJEJOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.72, ALogP 1.89, HBA 6, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): CC(C)CC(=O)NC(C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C)C(=O)NCC(=O)NC(=O)C(C)C)C(C)C
InChIKey: UIAZHDULLZTCKZ-GLCVTWPJSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 512.69, ALogP 1.51, HBA 6, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3C(F)(F)F)cc21
InChIKey: VXJLVIAZPBJLGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
InChIKey: QNADDYICQIFASQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3[N+](=O)[O-])cc21
InChIKey: OHLLSBNOXCQCPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2cnc(-c3ccccc3)nc21
InChIKey: ZPFBYRRSJUZGJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A from rat brain mitochondria
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-ATCWGPEFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin was determined
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1
InChIKey: BUVJSGDYMDZIDN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.57, ALogP 3.71, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCCSc2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: VZYWXVNPFBVQHB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 592.66, ALogP 3.39, HBA 10, HBD 4, PSA 170.11, QED 0.1
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O
InChIKey: OVARJRDCUIDTGY-UHFFFAOYSA-O
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.1, ALogP -1.7, HBA 3, HBD 6, PSA 154.96, QED 0.28
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1O
InChIKey: OWESLNUTAHNAGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase enzyme purified from Escherichia coli
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 3, PSA 116.51, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)C(C)CC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: UYEINCMPFLLQAN-IORSFJAHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.75, ALogP 2.97, HBA 5, HBD 4, PSA 133.47, QED 0.23
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C)Cc1ccccc1
InChIKey: OHEVUCDGRMXLOY-HODPDTKXSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 600.85, ALogP 4.19, HBA 5, HBD 4, PSA 133.47, QED 0.19
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)[C@H](CCc2ccccc2)N[C@@H](CCNS(=O)(=O)c2ccc(OC)cc2)C(=O)O)CC1
InChIKey: UIOYIKWFHNKXFS-UIOOFZCWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 604.73, ALogP 2.14, HBA 8, HBD 4, PSA 163.37, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)[C@H](CCc2ccccc2)N[C@@H](CCNS(=O)(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChIKey: NXXWRUUYGMBTAG-SVBPBHIXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 596.71, ALogP 2.08, HBA 7, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(=O)c(Cl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: NPRFLXZKFJNILP-GVYRHCHYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 318.84, ALogP 3.92, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(Cl)c(=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: OVRXJMGWINPBQC-GVYRHCHYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.84, ALogP 3.92, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(Br)c(=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: LPTWBZPOULARPE-GVYRHCHYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.3, ALogP 4.03, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BOXAYSWQFMJSDX-OEOAZWSVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.05, ALogP 5.42, HBA 5, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)O)C1=O
InChIKey: DRINIAFHXKEERM-VDGAXYAQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 472.99, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCSc2n[nH]c(O)n2)C(=O)O)c(F)c1
InChIKey: PHXXJUHTYFOBAG-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 593.64, ALogP 3.31, HBA 10, HBD 5, PSA 177.45, QED 0.09
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)C(C)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: BVVWGXDGTPSQDK-OSAIXBNQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.76, ALogP 2.76, HBA 5, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1ccccc1c1[nH]c3ccccc3c21
InChIKey: IUWAGZUDXHNNFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.29, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCSc2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: ZBYCPCPXWVUTPS-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 578.63, ALogP 3, HBA 10, HBD 4, PSA 170.11, QED 0.11
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CC[S+]([O-])c2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: WXQNRMRCONOQIG-ZJFDOAQXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.6, ALogP 1.63, HBA 10, HBD 4, PSA 193.17, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCSc2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: BWVROJGHQHMWET-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 564.6, ALogP 2.61, HBA 10, HBD 4, PSA 170.11, QED 0.16
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2n[nH]c(O)n2)C(=O)O)c(F)c1
InChIKey: CQJVPMWQKZXCFV-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 625.64, ALogP 1.99, HBA 11, HBD 5, PSA 211.59, QED 0.14
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2cccc(I)c2)c2ncccc2c1
InChIKey: GLMLPGHDUUQGGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.26, ALogP 5.74, HBA 2, HBD 0, PSA 29.96, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)NCc2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIKey: YGNKPZCQTQUWBQ-UIOOFZCWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 583.66, ALogP 2.42, HBA 7, HBD 5, PSA 171.13, QED 0.17
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1
InChIKey: KAELIYIACHZOOI-NDEPHWFRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 661.71, ALogP 3.45, HBA 9, HBD 4, PSA 178.89, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)O)cc1
InChIKey: APIRPAHYNXCYPW-ZEQRLZLVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.73, ALogP 0.51, HBA 8, HBD 3, PSA 162.42, QED 0.28
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(C)=O)C(=O)O)c(F)c1
InChIKey: BLWSJJILTQSUCR-DEOSSOPVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 599.64, ALogP 2.16, HBA 9, HBD 4, PSA 178.89, QED 0.23
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(N)(=O)=O)C(=O)O)c(F)c1
InChIKey: XYSCZAOMAZKZEU-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 557.6, ALogP 1.98, HBA 8, HBD 4, PSA 175.81, QED 0.26
Compound (SMILES): O=C1CCCc2nnc(-c3ccccc3)cc21
InChIKey: ZVINFTUPZUDNAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 224.26, ALogP 2.66, HBA 3, HBD 0, PSA 42.85, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21
InChIKey: JFJICFFERUCIOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2cc(I)cc3cccnc23)c1
InChIKey: PBIQIEZSLAPKDM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 372.17, ALogP 5.45, HBA 2, HBD 0, PSA 61.65, QED 0.26
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2cc(Cn3cnc(I)c3)cc3cccnc23)c1
InChIKey: UBEDETQMSGCVMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 452.26, ALogP 5.69, HBA 4, HBD 0, PSA 79.47, QED 0.17
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)cc3cccnc23)cc1
InChIKey: PBPLGORPOONLEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): [N-]=[N+]=Nc1cc(-c2cccc(I)c2)c2ncccc2c1
InChIKey: FZNQYXTXKRWFRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.17, ALogP 5.45, HBA 2, HBD 0, PSA 61.65, QED 0.26
Compound (SMILES): O=c1c2c(ncn2Cc2cc(I)cc(C3(C(F)(F)F)N=N3)c2)c2cccnc2n1-c1ccccc1
InChIKey: RNMWWEZUYMOMIS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 586.32, ALogP 5.57, HBA 7, HBD 0, PSA 77.43, QED 0.26
Compound (SMILES): COc1cc(SC(C)(C)C)c(OC)cc1CCN
InChIKey: PSVDMTZXLJTPNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 269.41, ALogP 3.1, HBA 4, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2cnc(O)nc2O)cc1
InChIKey: BYMQTBCOJXZMED-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 247.21, ALogP 1.39, HBA 6, HBD 2, PSA 109.38, QED 0.63
Compound (SMILES): COc1ccc(Cc2cnc(O)nc2O)cc1
InChIKey: MGBOZHCYSNCCOK-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.47, QED 0.84
Compound (SMILES): COc1cc(Cc2c[n+](C)c(N)nc2N)cc(OC)c1OC.[I-]
InChIKey: WCHHMUFTBNHQPW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase enzyme purified from Escherichia coli
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 305.36, ALogP 0.69, HBA 6, HBD 2, PSA 96.5, QED 0.79
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](C[S+]([O-])c2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: GDVFWDWBYIYNPW-UKOKLZMDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 566.58, ALogP 1.24, HBA 10, HBD 4, PSA 193.17, QED 0.16
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(C[S+]([O-])c2c[nH]nn2)C(=O)O)c(F)c1
InChIKey: PBRLAIYGVIYVMT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 565.59, ALogP 1.84, HBA 9, HBD 4, PSA 180.28, QED 0.16
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c2ccccc2)C(=O)O)c(F)c1
InChIKey: RDPNXCDIQJPEOR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 661.71, ALogP 3.59, HBA 9, HBD 4, PSA 178.89, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIKey: QVNSUJYGSIEUON-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 599.64, ALogP 2.16, HBA 9, HBD 4, PSA 178.89, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: SWCNAUZRMGDSGP-KCHLEUMXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 583.69, ALogP 2.81, HBA 5, HBD 6, PSA 152.42, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3ccccc3)nnc2[nH]1
InChIKey: CZBTUGZPGBQGNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A from rat brain mitochondria
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 240.22, ALogP 0.67, HBA 4, HBD 2, PSA 91.5, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCc2ccccc2)N[C@@H](CCNS(=O)(=O)c2ccc(OC)cc2)C(=O)O)CC1
InChIKey: HHSRPGRTUBHMGF-DQEYMECFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 590.7, ALogP 1.71, HBA 8, HBD 3, PSA 154.58, QED 0.3
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3Cl)cc21
InChIKey: RWYGXPUJCNREAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3F)cc21
InChIKey: QIEZASIQHPITIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nc(-c3ccccc3)ncc21
InChIKey: UZQPJOLRURURSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B from rat brain mitochondria
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)c(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: RRZPTOSQHPPYDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.28, ALogP 6.43, HBA 3, HBD 0, PSA 74.54, QED 0.15
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: SJSUBWZFLWXJFL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 337.39, ALogP 5.83, HBA 3, HBD 0, PSA 74.54, QED 0.27
Compound (SMILES): COc1ccc(C2CC(=O)N(Cc3cc(I)cc(C4(C(F)(F)F)N=N4)c3)C2)cc1OC1CCCC1
InChIKey: ROWXAVVLUNUZBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 599.39, ALogP 6.32, HBA 5, HBD 0, PSA 63.49, QED 0.35
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1
InChIKey: WQFDTMOOWGQQEX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 647.69, ALogP 3.06, HBA 9, HBD 4, PSA 178.89, QED 0.17
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCS(=O)(=O)NC(C)=O)C(=O)O)c(F)c1
InChIKey: IWQOUTFXOKASCQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 585.61, ALogP 1.77, HBA 9, HBD 4, PSA 178.89, QED 0.24
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCCCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIKey: XRYRATXFPWVXKF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 627.69, ALogP 2.94, HBA 9, HBD 4, PSA 178.89, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIKey: CKPMPQXKPIUECO-DEOSSOPVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 613.67, ALogP 2.55, HBA 9, HBD 4, PSA 178.89, QED 0.17
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXIUEWMOHLWPSR-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 520.05, ALogP 6.06, HBA 4, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCCC1COC(COCCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: NALYBTGUBFMWHS-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.88, ALogP 9.28, HBA 3, HBD 0, PSA 22.34, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: LNBAUVXXJVRYJM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.85, ALogP 8.89, HBA 3, HBD 0, PSA 22.34, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: FHDAEYBXIKYDNG-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 524.88, ALogP 8.52, HBA 4, HBD 0, PSA 31.57, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2cccc3ccccc32)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: UASSBLBUXQAQHC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.88, ALogP 9.71, HBA 3, HBD 0, PSA 31.57, QED 0.09
Compound (SMILES): CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: HVSJHHXUORMCGK-UONOGXRCSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of guinea pig Iks potassium channel expressed in Xenopus oocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.4, ALogP 1.41, HBA 5, HBD 1, PSA 90.63, QED 0.91
Compound (SMILES): O=C1NC(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: PLHXPQPLYRWYLK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.34, ALogP 3.69, HBA 2, HBD 4, PSA 80.91, QED 0.35