lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O
InChIKey: MSHJOPFRLCJQND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CC1CCCCC1N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: KNZXMWRZRFSPAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: HXKSIAZEWSOTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3[C@H]2CC[C@H](O)CC2)n(C)c1=O
InChIKey: OWTYYHRZFHBGMQ-XYPYZODXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 333.39, ALogP -0.05, HBA 8, HBD 1, PSA 85.29, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@H](N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OJYXGJFSGZSAIZ-JOCQHMNTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.43, ALogP 0.52, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: OWTYYHRZFHBGMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 333.39, ALogP -0.05, HBA 8, HBD 1, PSA 85.29, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: WAYDPNOZWCATPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 317.39, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCC2)n(C)c1=O
InChIKey: NARMXGYEFNCBFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: JWLHBUXUVJHRRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 289.34, ALogP 0.2, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC2CC2)n(C)c1=O
InChIKey: YRBJBKSUFQWHDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 289.34, ALogP 0.05, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CC2)n(C)c1=O
InChIKey: YJTOUVRAECHGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 275.31, ALogP -0.19, HBA 7, HBD 0, PSA 65.06, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCCCC2)n(C)c1=O
InChIKey: BMVNEXDBQUNWCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: SFJZNNIZFHXSSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.4, ALogP 1.14, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: SUGFMEFUDZKJDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.37, ALogP -0.44, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCC2)n(C)c1=O
InChIKey: HRBBCJVEDBRVEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 303.37, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12
InChIKey: PNVUTGFDRCEABB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.48, ALogP 4.41, HBA 6, HBD 3, PSA 132.79, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3F)cc12
InChIKey: DRSZTFBHAXLJSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 507.83, ALogP 5.28, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3Cl)cc12
InChIKey: NZTWLIQBPCBUEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.94, ALogP 4.93, HBA 6, HBD 3, PSA 132.79, QED 0.35
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc12
InChIKey: YTCSHERZOZJZKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.52, ALogP 4.58, HBA 6, HBD 3, PSA 132.79, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cccc(C(=O)Nc4ccccc4)c3)cc12
InChIKey: JRJWYAILHVLYLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 3.47, HBA 5, HBD 3, PSA 109, QED 0.49
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc12
InChIKey: SLZMPWIWAYZIID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.42, ALogP 4.8, HBA 5, HBD 3, PSA 109, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(=O)Nc2cnc3[nH]ncc3c2)c1
InChIKey: FUBCCLOWKPWWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP 3.85, HBA 4, HBD 4, PSA 111.8, QED 0.44
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: DXZRTHPAGCKCPT-MKWNYIIPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1053.14
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: SXPOKSLVUGPVBG-HRROPSLYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1025.09
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCN(C(=O)c4ccc(COC(=O)N[C@@H](CCC(=O)N5CCN(c6cccc(NC7=NCCCN7)c6)CC5)C(=O)O)cc4)CC3)cc1c2/C=N/OC(C)(C)C
InChIKey: MJIZYHGNHUTXIR-WBRXUAKLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1124.22
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: LTHXCHXVFSNDKJ-POOBUDHQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1082.18
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1
InChIKey: MRXQBHPWVQTUKZ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 566.62, ALogP 1.95, HBA 9, HBD 5, PSA 172.9, QED 0.29
Compound (SMILES): NC(=O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RARSOSZGLZWADN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.44, ALogP 3.62, HBA 4, HBD 2, PSA 117.22, QED 0.37
Compound (SMILES): NC(=O)CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LPWHHWPRDQHSCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.46, ALogP 4.01, HBA 4, HBD 2, PSA 117.22, QED 0.34
Compound (SMILES): CC(CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: YRXMEDPFPXDCMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.49, ALogP 4.25, HBA 4, HBD 2, PSA 117.22, QED 0.33
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: XLJIOOZLORFWPI-CISYCMJJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.46, ALogP 4.01, HBA 4, HBD 2, PSA 117.22, QED 0.36
Compound (SMILES): CC(C)(N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: ODZGQDFRWIQWHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.49, ALogP 4.4, HBA 4, HBD 2, PSA 117.22, QED 0.34
Compound (SMILES): NC(=O)C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: DIHHKZBFMIBXSG-KEKNWZKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.49, ALogP 2.86, HBA 5, HBD 3, PSA 160.31, QED 0.27
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-CGAIIQECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: competition displacement assays: Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain. See Tam, J., Vemuri, V. K., Liu, J., Batkai, S., Mukhopadhyay, B., Godlewski, G., Osei-Hyiaman, D., Ohnuma, S., Ambudkar, S. V., Pickel, J., et al., J. Clin. Invest. 2010, 120, 2953-2966. All data were in triplicates with Ki values determined from three independent experiments.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-ZEQRLZLVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding Assay: Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: BGYCQUQQDAZQFJ-XSWBTSGESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 586.54, ALogP 5.03, HBA 4, HBD 2, PSA 117.22, QED 0.31
Compound (SMILES): NC(=O)[C@@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CCC1
InChIKey: AAXPOBDAMCGNNF-JKGBFCRXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.53, ALogP 4.79, HBA 4, HBD 2, PSA 117.22, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: DJDOKEGYGRKFBK-MHOZMEHISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.49, ALogP 3.37, HBA 5, HBD 3, PSA 137.45, QED 0.29
Compound (SMILES): C[C@H](O)[C@@H](N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: DJDOKEGYGRKFBK-PGZSYUIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.49, ALogP 3.37, HBA 5, HBD 3, PSA 137.45, QED 0.29
Compound (SMILES): Cn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: GFPNEWURVLCMTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 333.35, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): Cn1nc(OCCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: MPUIKYDSLAKMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.31, ALogP 3.1, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
InChIKey: HXNSTZLOKVLZTG-WUJWULDRSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 66380 nM (pChEMBL 4.179999828338623)
Descriptors: MW 455.48, ALogP 0.29, HBA 9, HBD 5, PSA 188, QED 0.39
Compound (SMILES): C=CCN1c2c(N)nc(N)nc2CCC1CN(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RGHLQIAIGIPKNE-DAFXYXGESA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.56, ALogP 1.13, HBA 9, HBD 5, PSA 188, QED 0.28
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: FFNKBHOXODTCMK-AWEZNQCLSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.43, ALogP 0.85, HBA 9, HBD 6, PSA 206.44, QED 0.28
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UHSYJCZNRYUOHY-CVRLYYSRSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.49, ALogP 0.55, HBA 9, HBD 6, PSA 196.79, QED 0.31
Compound (SMILES): CC(=O)N(CC1CCc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FYVOZPIQKLURTG-VYIIXAMBSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.5, ALogP 0.47, HBA 9, HBD 6, PSA 213.86, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3c(N)nc(N)nc3CCC2CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: JMOWMSBWWOKCKJ-BPARTEKVSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 611.68, ALogP 1.64, HBA 10, HBD 5, PSA 222.14, QED 0.21
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HENVGZUATRRKJR-WMCAAGNKSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.5, ALogP 0.1, HBA 9, HBD 5, PSA 205.07, QED 0.29
Compound (SMILES): CC(=O)N(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RLSFCZKHGJOKFZ-LWKPJOBUSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.51, ALogP 0.02, HBA 9, HBD 5, PSA 222.14, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3CC2CCCCC2)n(C)c1=O
InChIKey: YIUMZULLBAXKJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.39, ALogP 0.83, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCC2)n(C)c1=O
InChIKey: WQIYVRUXKGKSNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.34, ALogP 0.2, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3C4CC5OC(=O)C3C5C4)nc2n(CCC)c1=O
InChIKey: NLHWPLSOXWSZEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [125I]ZM241385 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.43, ALogP 1.37, HBA 7, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): CC(C)CC(CP(=O)(O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: GUROYFQDMNQKKP-RRKGBCIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 279.32, ALogP 2.33, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-JHOVWCEZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Sc1ccccc1OC(F)(F)F
InChIKey: CGPJRIXIBMANTN-PHCUSUGSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 768.75, ALogP 6.51, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1cc(-c2cccc(Oc3ccccc3)c2)no1
InChIKey: SGHHKDAEMQQYOU-CEURZZNXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 811.83, ALogP 7.68, HBA 8, HBD 5, PSA 198.87, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: IMPJIKIXNAGRCR-HVWCXUFESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain expressed in CHO cells after 90 mins by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 617.64, ALogP 5.21, HBA 5, HBD 5, PSA 157.82, QED 0.14
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: HFPUIOYUZROFHG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): CN1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: KMFOKKGKNMQAAN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12
InChIKey: UYBWOWHCXDBQRO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(F)ccc3n2)CC1
InChIKey: UZCZCOMLMMSRLY-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(Cl)ccc3n2)CC1
InChIKey: ZOLWRJUQMXEKEO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QJVMNACFDUTHPM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CC(C)c1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QNKCGRSWHZOKEA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 480.57, ALogP 3.55, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(C(C)(C)C)ccc3n2)CC1
InChIKey: RFCOKHJVCFRICV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 494.6, ALogP 3.73, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(F)cc3n2)CC1
InChIKey: YRYJOPMCJLSMNU-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(Cl)cc3n2)CC1
InChIKey: LGZGODIORQOSNB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): NC(=O)[C@H](CO)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GOMQTRDCGNSUPF-KEKNWZKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 560.46, ALogP 2.98, HBA 5, HBD 3, PSA 137.45, QED 0.3
Compound (SMILES): NC(=O)[C@@H](O)CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KZRRUOUNPDKBIG-WCSIJFPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.49, ALogP 3.37, HBA 5, HBD 3, PSA 137.45, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\NCC(N)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: YOJCUELXDGGLDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.02, ALogP 2.97, HBA 5, HBD 2, PSA 126.45, QED 0.36
Compound (SMILES): NC(=O)CN/C(=N\S(=O)(=O)c1ccc(O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: XRAAIAQPAUFUOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.99, ALogP 2.67, HBA 5, HBD 3, PSA 137.45, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N[C@@H](C)C(N)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: YFFXLLWRNNJUHU-NVHKAFQKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.05, ALogP 3.36, HBA 5, HBD 2, PSA 126.45, QED 0.35
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: WOLXXMBHIMTGNW-CISYCMJJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.02, ALogP 3.06, HBA 5, HBD 3, PSA 137.45, QED 0.33
Compound (SMILES): COc1cccc(S(=O)(=O)/N=C(\N[C@H](C(N)=O)C(C)C)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
InChIKey: VJYMFECSXKBOMY-BBMPLOMVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.1, ALogP 4, HBA 5, HBD 2, PSA 126.45, QED 0.31
Compound (SMILES): NC(=O)CNC(=O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VYXIQOKGCRKRTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.49, ALogP 2.73, HBA 5, HBD 3, PSA 146.32, QED 0.27
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O
InChIKey: CTCFZCWHPKYAPK-NVHKAFQKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 601.52, ALogP 3.12, HBA 5, HBD 3, PSA 146.32, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@H](C)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: BVOSIGPSIPSBHF-PJTPHUNSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 615.54, ALogP 3.51, HBA 5, HBD 3, PSA 146.32, QED 0.26
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ICCOLGPPOZLCMD-LZCUNHEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 631.54, ALogP 2.48, HBA 6, HBD 4, PSA 166.55, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: YELPJZYQBXJZNM-VNYPPZAHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 627.12, ALogP 1.84, HBA 7, HBD 4, PSA 175.78, QED 0.19
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O
InChIKey: LJFCGKDREUOQNA-JKGBFCRXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.57, ALogP 3.76, HBA 5, HBD 3, PSA 146.32, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N[C@H](C(=O)NCC(N)=O)C(C)C)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: BUZUBEPVBWMZKB-GPNIZQGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 625.15, ALogP 3.11, HBA 6, HBD 3, PSA 155.55, QED 0.23
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](C)C(N)=O
InChIKey: NFGMTIGQNMXMID-JKEZHHNBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 643.6, ALogP 4.15, HBA 5, HBD 3, PSA 146.32, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DGXJSPBSHUTNGH-WSFVUKDLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 661.57, ALogP 1.84, HBA 7, HBD 5, PSA 186.78, QED 0.16
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1
InChIKey: AMFDWAQBEWPZKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]ABP688 from human mGluR5a transmembrane region expressed in mouse L(tk-) cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.3, ALogP 2.83, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZFZXPLMIWRTNJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.52, ALogP 3.14, HBA 9, HBD 1, PSA 143.76, QED 0.19
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: BWRXKZJNVZSANU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.52, ALogP 3.14, HBA 9, HBD 1, PSA 143.76, QED 0.19
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BNUXJVKPXAHDQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.76, QED 0.18
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: YRSFZBIUZKHZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.76, QED 0.18
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GCBUIHJFEOFNFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.53, ALogP 2.92, HBA 7, HBD 2, PSA 111.62, QED 0.39
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: LIXWOSZNRMANQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.53, ALogP 2.92, HBA 7, HBD 2, PSA 111.62, QED 0.39
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: VCAAGMJSROJBON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.55, ALogP 3.31, HBA 7, HBD 2, PSA 111.62, QED 0.36
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: PEBQLXCRUXIDJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by radioimmunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.55, ALogP 3.31, HBA 7, HBD 2, PSA 111.62, QED 0.36
Compound (SMILES): CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O
InChIKey: WVBNWMVLFVQWGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.54, ALogP 3.03, HBA 7, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIKey: PSOLULMELWKRFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.93, ALogP 3.29, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIKey: MWWZXPUSIUYFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.96, ALogP 3.68, HBA 6, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIKey: NSPVFFZZDPHABN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha LBD after 2 hrs by TR-FRET analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.95, ALogP 3.86, HBA 6, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PVQZLFGKXHAYPL-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.55
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: USGHRRVFKSLEJT-WVBUVRCRSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of quinolone-resistant Staphylococcus aureus A-798 DNA gyrase S84L mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.65, ALogP 5.07, HBA 7, HBD 2, PSA 82.89, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.73, ALogP 2.62, HBA 5, HBD 3, PSA 110.85, QED 0.44
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IUJKXMIDCSUDHI-NNHILTQISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 676.86, ALogP 4.33, HBA 5, HBD 4, PSA 126.64, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)N2C1=O
InChIKey: AJAUCOAEKFAWHL-IMSPMDEVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1047.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nn3)N2C1=O
InChIKey: NAOHXUOBXHDSFA-KOYPEAILSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) assessed as dissociation constant after 2 to 3 hrs by fluorescence polarization assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1066.27
Compound (SMILES): CC(C)=CCn1nc(-c2cccc([N+](=O)[O-])c2)c2ncccc2c1=O
InChIKey: CWXICLIHKGNHEH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.35, ALogP 3.33, HBA 6, HBD 0, PSA 90.92, QED 0.41
Compound (SMILES): O=c1c2cccnc2c(-c2cccc(Cl)c2)nn1CC1CC1
InChIKey: VOKFUDZELFPXBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.77, ALogP 3.52, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(C)C2)cc1OC1CCCC1
InChIKey: CFODIQZSRVSRRB-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.38, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC1CCCC1
InChIKey: BVWBCENEPRSZES-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.47, ALogP 4.53, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CCOc1cc([C@@H]2CNC(=O)C2)ccc1OC
InChIKey: VTARTKPFBJOKKS-JTQLQIEISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 235.28, ALogP 1.7, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCOc1cc([C@@H]2CNC(=O)C2)ccc1OC
InChIKey: PBSUWVSCBKZZHH-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 249.31, ALogP 2.09, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HBKRQZPHQINADC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.69, ALogP 5.96, HBA 6, HBD 3, PSA 96.01, QED 0.21
Compound (SMILES): O=C(CCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OKSRYUGDYGQOSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.69, ALogP 5.96, HBA 6, HBD 3, PSA 96.01, QED 0.21
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YCAJMVTWURPZQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 555.75, ALogP 6.74, HBA 6, HBD 3, PSA 96.01, QED 0.16
Compound (SMILES): O=C(CCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VOZCWPZLVZULPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.72, ALogP 6.35, HBA 6, HBD 3, PSA 96.01, QED 0.18