lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
InChIKey: KKANRNIZSNJXFG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.5, ALogP 4.56, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): CCN(CC)Cc1ccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)cc1
InChIKey: HQRPEDZCGAMPSZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 495.48, ALogP 5.65, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(N3CCNCC3)nc2)cc1Cl
InChIKey: HOIAFTVGAXSASA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)cc1Cl
InChIKey: GMUQZULJZPZDRX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.5, ALogP 4.56, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): CCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1
InChIKey: AGAPYTXFHCVDOQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.48, ALogP 5.65, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: ZPWZJMODKRVUIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: VVALZTKBFHGDMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.57, ALogP 5.73, HBA 7, HBD 1, PSA 88.69, QED 0.33
Compound (SMILES): CC(C)c1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: QYXDGPQAPYGHEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.57, ALogP 5.9, HBA 7, HBD 1, PSA 88.69, QED 0.34
Compound (SMILES): Cc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)O)C1
InChIKey: NWILTLNGJXEDDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)O)C1
InChIKey: LHFLMGBWHIUKJT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3F)cc2)n1
InChIKey: BVYKIAQQLOBDEL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.53, ALogP 5.48, HBA 7, HBD 1, PSA 88.69, QED 0.36
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3Cl)cc2)n1
InChIKey: HCICTKHVWSTYRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.99, ALogP 5.99, HBA 7, HBD 1, PSA 88.69, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3OC)cc2)n1
InChIKey: NBCIAUDXUFDZEU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.57, ALogP 5.34, HBA 8, HBD 1, PSA 97.92, QED 0.33
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C)cc2)n1
InChIKey: RLLFCAZAARCAAQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.57, ALogP 5.64, HBA 7, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): CCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)no2)cc1
InChIKey: SOCMDBOJEIPMNC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 5.9, HBA 7, HBD 1, PSA 88.69, QED 0.31
Compound (SMILES): CCCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)no2)cc1
InChIKey: SJBKTAUMHWPZGX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.62, ALogP 6.29, HBA 7, HBD 1, PSA 88.69, QED 0.27
Compound (SMILES): CCCCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)no2)cc1
InChIKey: KJISVKAYDQNMHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.65, ALogP 6.68, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1
InChIKey: YMRRPAIETNTXMA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 503.62, ALogP 6.46, HBA 7, HBD 1, PSA 88.69, QED 0.28
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(F)c2)n1
InChIKey: PXZJHCYELGRHSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.53, ALogP 5.48, HBA 7, HBD 1, PSA 88.69, QED 0.36
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(Cl)c2)n1
InChIKey: MCRNLRUJPHFXFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.99, ALogP 5.99, HBA 7, HBD 1, PSA 88.69, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(OC)c2)n1
InChIKey: GBKMUFBWUUBSCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.57, ALogP 5.34, HBA 8, HBD 1, PSA 97.92, QED 0.33
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(C)c2)n1
InChIKey: KACICHVSDCSYHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.57, ALogP 5.64, HBA 7, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: AEEXIWXDMCZBGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.26, ALogP 5.03, HBA 3, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1ccccc1Cl
InChIKey: OUJNTZAPROXXHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.81, ALogP 4.92, HBA 3, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(F)c1
InChIKey: HDAZCZMFLGRFRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 347.35, ALogP 4.41, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(Cl)c1
InChIKey: JCJHYMTUOKATGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 363.81, ALogP 4.92, HBA 3, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(Br)c1
InChIKey: MWWLVSZLKTULPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 408.26, ALogP 5.03, HBA 3, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: DQTWQNOOTFOMSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 329.36, ALogP 4.27, HBA 3, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: WOLVVZYIMHOLRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 374.36, ALogP 4.18, HBA 5, HBD 3, PSA 125.84, QED 0.36
Compound (SMILES): CCNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: KODZKNALZQZEBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 400.44, ALogP 4.02, HBA 4, HBD 4, PSA 111.8, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: JDJSPHQNBFVVDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 400.44, ALogP 3.97, HBA 4, HBD 3, PSA 103.01, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: ABZRQOXZIBNTTA-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 428.5, ALogP 4.75, HBA 4, HBD 3, PSA 103.01, QED 0.41
Compound (SMILES): CC(C)N(C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1)C(C)C
InChIKey: SXQGGECXWPMBCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.55, ALogP 5.53, HBA 4, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)NC2CCCC2)c1
InChIKey: YBIKJBVQOXSYEV-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.51, ALogP 4.94, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)N2CCCCC2)c1
InChIKey: BCHDNCPTPUSOHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.51, ALogP 4.9, HBA 4, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: UTAKVGKVXLTUNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 442.48, ALogP 3.74, HBA 5, HBD 3, PSA 112.24, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
InChIKey: AHEOXHOZNNFHHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.47, ALogP 4.41, HBA 4, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: QXOYUYUTBFDIFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.52, ALogP 4.97, HBA 4, HBD 4, PSA 111.8, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(Cl)c34)cc2)c1
InChIKey: WRCCQNZGVMRARX-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 448.91, ALogP 5.06, HBA 4, HBD 4, PSA 111.8, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]ccc34)cc2)c1
InChIKey: SHMUUFYLGYRWKD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.01, HBA 3, HBD 4, PSA 98.91, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21
InChIKey: IVWHDODYYCRXLZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 459.51, ALogP 3.59, HBA 6, HBD 4, PSA 133.8, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIKey: NJVQKXWXRNOABJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.43, ALogP 5.5, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK1delta expressed in Escherichia coli using PLSRTLpSVASLPGL as substrate after 2 hrs by KinaseGlo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
InChIKey: SLOCMALOQGQDAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIKey: FDUQJRBQYBRITF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.41, ALogP 1.06, HBA 7, HBD 1, PSA 78.88, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1
InChIKey: HBEZBVCEUGFTHX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.54, ALogP 2.42, HBA 9, HBD 1, PSA 105.18, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIKey: ILRJAPSJWOHKRA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.5, ALogP 1.39, HBA 9, HBD 1, PSA 105.18, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1
InChIKey: JSVYXVLDBMCAKD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.54, ALogP 2.34, HBA 9, HBD 1, PSA 105.18, QED 0.43
Compound (SMILES): Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O
InChIKey: IEUCPPWYCHIHPT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3c2=O)c1
InChIKey: ZHBHUYVIDPMXDX-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.57, ALogP 2.94, HBA 9, HBD 1, PSA 119.17, QED 0.39
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1
InChIKey: ZHBHUYVIDPMXDX-NRFANRHFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.57, ALogP 2.94, HBA 9, HBD 1, PSA 119.17, QED 0.39
Compound (SMILES): N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ccnc4ccccc34)cnc12
InChIKey: WRJSBPQWADEDBH-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.58, ALogP 3.64, HBA 8, HBD 1, PSA 105.76, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIKey: HRIUEBKJRLZJBF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 458.52, ALogP 1.91, HBA 9, HBD 1, PSA 119.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIKey: HRIUEBKJRLZJBF-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.52, ALogP 1.91, HBA 9, HBD 1, PSA 119.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIKey: YKNGSJLQIZZOCJ-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.53, ALogP 2.62, HBA 8, HBD 1, PSA 105.76, QED 0.48
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: QVDBJFQOIZXSFJ-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.53, ALogP 2.62, HBA 8, HBD 1, PSA 105.76, QED 0.48
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1
InChIKey: QXSLAVWJMVTSLE-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.57, ALogP 2.85, HBA 9, HBD 1, PSA 119.17, QED 0.41
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1
InChIKey: QXSLAVWJMVTSLE-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.57, ALogP 2.85, HBA 9, HBD 1, PSA 119.17, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIKey: GHICRWADWFXKES-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: VXTXSTJYACXQSO-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: UPFZENKKNLKTHW-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.59, ALogP 3.26, HBA 9, HBD 1, PSA 118.65, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21
InChIKey: DURXEMJVQNKBAN-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.57, ALogP 2.95, HBA 9, HBD 1, PSA 118.65, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21
InChIKey: SOMLHLZQJOODND-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.43, ALogP 1.5, HBA 7, HBD 1, PSA 92.87, QED 0.85
Compound (SMILES): N#Cc1c(N2CCCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIKey: RUVZAHOBWRUUDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.58, ALogP 3.51, HBA 8, HBD 1, PSA 91.77, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: PIBUAFSPPCOZOO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.58, ALogP 3.43, HBA 8, HBD 1, PSA 91.77, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: IODVMCDOTSDYIF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.53, ALogP 2.49, HBA 8, HBD 1, PSA 91.77, QED 0.48
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: JQITYJFVVIMJBU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.55, ALogP 2.19, HBA 9, HBD 1, PSA 104.66, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21
InChIKey: AXXAQAKCIIGJEY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.52, ALogP 1.88, HBA 9, HBD 1, PSA 104.66, QED 0.47
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIKey: UOJBZXDYIJDUAP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 3.51, HBA 5, HBD 4, PSA 122.03, QED 0.53
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIKey: WJTBCUZNVGPRTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.44, ALogP 4.53, HBA 3, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1
InChIKey: FEDMEJWMCJAMHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 430.47, ALogP 5.81, HBA 4, HBD 3, PSA 106.49, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(O)cc2)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: CRKUAQPSVMLAMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.46, ALogP 5.64, HBA 4, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)c1
InChIKey: JGCVYORJEGYXGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 435.49, ALogP 5.94, HBA 4, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2cccc3ccccc23)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: FEXVVARRVIVWEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 455.52, ALogP 7.09, HBA 3, HBD 3, PSA 82.7, QED 0.27
Compound (SMILES): CCCOc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c(C)c1Br
InChIKey: UAGMQELKQICEOO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dexotromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.43, ALogP 5.09, HBA 4, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): CCCOc1sc(C(=O)N2[C@H]3CC[C@H]2CC(c2cc(CN)ccc2F)C3)c(C)c1Br
InChIKey: SZKGHXMOYDKXPX-IRXDYDNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dexotromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.46, ALogP 5.76, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): Clc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1
InChIKey: VHTTWMMNAVRJFP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 464.39, ALogP 7.35, HBA 3, HBD 0, PSA 25.61, QED 0.32
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)cc1
InChIKey: YNPVBCBDMGLBTR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.37, ALogP 7.5, HBA 3, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIKey: LYFUBTNYDVCHTK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 443.35, ALogP 6.14, HBA 3, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIKey: ITTNKFJZJUZWPS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.36, ALogP 7.02, HBA 3, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Clc1cc(Cl)cc(C2OC3(CCN(Cc4ccc(N5CCCC5)cn4)CC3)c3ccccc32)c1
InChIKey: YKWZJIOFOCPFMX-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.47, ALogP 6.6, HBA 4, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cccnc23)cc1
InChIKey: LKCGVBONYVRCLD-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccncc23)cc1
InChIKey: HQSUPEKUWPDHCM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cnccc23)cc1
InChIKey: UZOKWTAIZMGZBS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2ccccc23)cc1
InChIKey: LFFCKQUVNSOFQR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 474.91, ALogP 6.24, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccc(Cl)cn2)c2ccccc23)cc1
InChIKey: WOZKQSJEEDBCPZ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.91, ALogP 6.24, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1
InChIKey: JAPIDKMATJUVAF-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.47, ALogP 5.59, HBA 4, HBD 0, PSA 34.59, QED 0.53
Compound (SMILES): [O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21
InChIKey: ZZLWRNKWIAOSML-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 490.91, ALogP 5.48, HBA 4, HBD 0, PSA 48.64, QED 0.36
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2cccnc23)cc1
InChIKey: QJAHKJMEFFSZQQ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 475.9, ALogP 5.64, HBA 5, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1ccccc12
InChIKey: UMTQBBVFVBRUPB-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.92, ALogP 5.44, HBA 4, HBD 0, PSA 38.25, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: AXYFDQZWQQKJKV-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.39, ALogP 6.09, HBA 5, HBD 0, PSA 68.73, QED 0.39
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
InChIKey: MUMDCFHGPZGRLJ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 424.91, ALogP 4.84, HBA 5, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: BETJLGYOGFLSBM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.36, ALogP 6.09, HBA 4, HBD 0, PSA 38.25, QED 0.48
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIKey: WGLYTPBNDLNJIS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 457.38, ALogP 6.7, HBA 3, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: AVTPDXSBHVFETK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.39, ALogP 5.53, HBA 4, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): CC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
InChIKey: YOXWNCRWJMZYKR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 503.95, ALogP 6.37, HBA 5, HBD 0, PSA 47.48, QED 0.41
Compound (SMILES): CC(C)(O)C(c1ccccc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: XJMQOWXJYZSINU-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.44, ALogP 6.31, HBA 4, HBD 1, PSA 45.59, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12
InChIKey: VJAJKRJVJUWJBI-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 525.94, ALogP 4.19, HBA 5, HBD 0, PSA 86.44, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AKAKGASYSHTKEO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 551.45, ALogP 5.74, HBA 5, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: IWYDXTFMQZKWDQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: JFAAIPMIDGMKNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: RCNPFBDHHONVRW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23