lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YJEHDWIPGKAQHO-SRWWWFMASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YOVLDSYJIOXDAH-SRWWWFMASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: DTJYXVIPQULTRZ-HYYVTZFESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)Nc5ccccc5N)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: FVZDLGVIWKVAIO-GHCWVHGPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 709.8, ALogP 6.78, HBA 11, HBD 4, PSA 159.83, QED 0.06
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCC(=O)Nc5ccccc5N)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: SRZNSMLZCZSGHQ-GHCWVHGPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 53520 nM (pChEMBL 4.269999980926514)
Descriptors: MW 709.8, ALogP 6.78, HBA 11, HBD 4, PSA 159.83, QED 0.06
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: KGUUBLYZGPDUEE-AOVYYMIUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 633.65, ALogP 4.23, HBA 11, HBD 5, PSA 173.91, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: OIAFJHJHFMRPHJ-FPMZXNSHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 647.68, ALogP 4.62, HBA 11, HBD 5, PSA 173.91, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: HTZHPYRITOSRMT-DKJDTLJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 661.71, ALogP 5.01, HBA 11, HBD 5, PSA 173.91, QED 0.07
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: DJNOJHKLQULBBK-AOVYYMIUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 633.65, ALogP 4.23, HBA 11, HBD 5, PSA 173.91, QED 0.09
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(Cl)cc1
InChIKey: MEMMCDMPWYZJEF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of DK-PGD2-induced shape change after 5 mins by flow cytometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.77, ALogP 3.67, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1cccc(Cl)c1
InChIKey: BBOCFHCYUCGLAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 314.77, ALogP 3.67, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccccc1Cl
InChIKey: IZCDTJYFTYPZMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.77, ALogP 3.67, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccccc1
InChIKey: RMCCJXQIDFNMIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 280.33, ALogP 3.02, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIKey: KDVHQSDKFPRKOR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.35, ALogP 3.03, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): Cc1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIKey: XJJUYQJUPDBUDV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.35, ALogP 3.33, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: HHBHAJJFIBUNBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.32, ALogP 4.04, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: ONPHGIGUECRBRL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.22, ALogP 4.33, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(F)c(F)c1
InChIKey: MZHCSEISIHBECY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 316.31, ALogP 3.3, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1cccnc1
InChIKey: OKOQYCPONCZDCX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 281.31, ALogP 2.42, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccncc1
InChIKey: IVCRYMRGPHSMIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.31, ALogP 2.42, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccccn1
InChIKey: QVWTYEMWHBLSII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 281.31, ALogP 2.42, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc([S+](C)[O-])cc1
InChIKey: DNGTZZLWXYWZHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of DK-PGD2-induced shape change after 5 mins by flow cytometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 342.42, ALogP 2.76, HBA 4, HBD 1, PSA 78.18, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C#N)cc1
InChIKey: OEZMIRLZJVXIIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 305.34, ALogP 2.89, HBA 4, HBD 1, PSA 78.91, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in CD4-positive human TH2 cells assessed as inhibition of DK-PGD2-induced IL-5 production after 6 to 8 hrs
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FSNSTDVQWKJMHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of DK-PGD2-induced shape change after 5 mins by flow cytometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 325.32, ALogP 2.93, HBA 5, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: XTDBCVHBEDQJAK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.39, ALogP 3.31, HBA 5, HBD 1, PSA 89.26, QED 0.69
Compound (SMILES): CCn1ccc2c3nc(-c4ccccc4)cc(CO)c3ccc21
InChIKey: HWHIATGVXFZBBT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 4.37, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): Cc1cc(CO)c2ccc3[nH]ccc3c2n1
InChIKey: GWAAXHGKCJZRCZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): CCn1ccc2c3c(CO)cc(-c4ccccc4)nc3ccc21
InChIKey: MVENATTTZJCAFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 4.37, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: QFEGGVFNZHCEMI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 324.39, ALogP 4.63, HBA 3, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: OXKAJZZOXOQXJH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 354.41, ALogP 4.64, HBA 4, HBD 1, PSA 55.73, QED 0.51
Compound (SMILES): CCn1ccc2c3nc(-c4ccccc4)cc(Cn4ccnc4)c3ccc21
InChIKey: JJBBGSQNJYBGBL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 352.44, ALogP 5.12, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): Cc1cc(Cn2ccnc2)c2ccc3[nH]ccc3c2n1
InChIKey: GERRNWFCANEYCL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): CCn1ccc2c3c(Cn4ccnc4)cc(-c4ccccc4)nc3ccc21
InChIKey: ZFYXQRAKMAWFHN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 352.44, ALogP 5.12, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(Cn3cncn3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: ZOVMLGBTXVPKFU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 4.03, HBA 5, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): CCn1ccc2c3c(Cn4cncn4)cc(-c4ccccc4)nc3ccc21
InChIKey: CFSABHQRTGUEMV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate NADPH as cofactor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: DTDQPNDIFVDLDG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 4.09, HBA 3, HBD 2, PSA 75.21, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)c2ccc3[nH]ccc3c2n1
InChIKey: GIFOQAYRZVMXPC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 6195 nM (pChEMBL 5.210000038146973)
Descriptors: MW 226.24, ALogP 2.72, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCn1ccc2c3c(C(=O)O)cc(-c4ccccc4)nc3ccc21
InChIKey: SKCGWWNBQCCJCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 316.36, ALogP 4.57, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1cccc(C2=CC(=O)c3ccc4c(c3=N2)=CC=N4)c1
InChIKey: KDWQDJCWTDPTRS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 288.31, ALogP 2.05, HBA 4, HBD 0, PSA 51.02, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c1ccc1[nH]ccc12
InChIKey: AGRBTMITZRNAQK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 4.56, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1ccc1[nH]ccc12
InChIKey: LIAUAUNLKQBFPC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 4.57, HBA 4, HBD 1, PSA 64.21, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c1ccc1c2ccn1CC
InChIKey: CBWKPQBFIMFFDU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.05, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(C)nc2c1ccc1[nH]ccc12
InChIKey: CXNWCEFKOJOJQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 3.2, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2ccc3c(ccn3CC)c12
InChIKey: PYLPOLKFNUFZTJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.05, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): OCc1cc(-c2ccccc2)nc2c1ccc1[nH]ccc12
InChIKey: ZLNKXHXZWLMUNM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 274.32, ALogP 3.88, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(CO)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: ALOHBKMCGIQNSY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 304.35, ALogP 3.88, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: RUHMDDXJMOMYPP-JCNRUKLBSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.3, ALogP -0.26, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2c(F)cc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: USDWHJYRVIFTFL-WXGVOPGSSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 334.29, ALogP -0.12, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSOPYIWJVCVZBS-VSSNEEPJSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QBPZWWWMCXGUGR-URWOTSEESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 265.35, ALogP 0.45, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FHXBMYLMALYFIH-UCVINUNTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 280.32, ALogP -0.54, HBA 5, HBD 5, PSA 101.82, QED 0.51
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: BLJDXAHXBFOGFN-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.35, ALogP -0.86, HBA 5, HBD 5, PSA 101.82, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: SBHQBODSTOEYJS-ZZVMUTNWSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 310.35, ALogP -0.53, HBA 6, HBD 5, PSA 111.05, QED 0.51
Compound (SMILES): CCCCNC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SOHCMNMIHBITMP-RULNCXCMSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.33, ALogP -1.26, HBA 5, HBD 5, PSA 101.82, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BVRCUEHFCXFAMN-RDXHHOOHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase assessed as inhibition of p-nitrophenol release by spectrophotometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: WYBUTYCBQCLUCR-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: WPWFXIQFNHKPER-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: CEGZQQJJZTVXGU-NIHBDADESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.38, ALogP 0.08, HBA 5, HBD 5, PSA 101.82, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: ZUNFCYVSQGOCSA-IUNOTWKLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.41, ALogP 0.38, HBA 5, HBD 5, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccccc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CEGAEQCPMPNZTL-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QNUUTXVYAYGIJX-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VQVFUTSDZFDIRA-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: QNGGTGHMURBNHO-FPMZXNSHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 647.68, ALogP 4.62, HBA 11, HBD 5, PSA 173.91, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: KGVOWETXUIRKOC-DKJDTLJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 661.71, ALogP 5.01, HBA 11, HBD 5, PSA 173.91, QED 0.07
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: CTNSZXMMRDLSRR-MHTDFPPDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NVALQOKYFLEKOH-MHTDFPPDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VGRRIOODVFQTNF-MBGUIITASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AAFJVGMNCZVUHO-GEYQZXRLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: OIFWZSQDVZIEMH-GEYQZXRLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YSTZYFSMFFDQMZ-YDMFLEDISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: BBHRSVZELVEQMJ-TYDXHICZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GLWAWVVEABXNPB-TYDXHICZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: REKPBEKUNFMZNT-WVGCQFFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: WCTKRCRAZCFSSL-YZCUKXFTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: RWMCODKVQIQYDV-YZCUKXFTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: MANNQXGOGDCTLP-KCZUQOQJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): CCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KXYWMKRIKCLADT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.49, ALogP 3.48, HBA 6, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): CCCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: VFVIUYYQHAEKJX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 407.51, ALogP 3.87, HBA 6, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CC(C)NC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: SJWVELZZBPYZRG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.51, ALogP 3.86, HBA 6, HBD 1, PSA 81.7, QED 0.7
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NPWUBXHYMWVDKN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 378.48, ALogP 3.12, HBA 5, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: XCRZYFVDWZHDQG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.5, ALogP 3.51, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IUYSNQXMHWEVJW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 406.53, ALogP 3.9, HBA 5, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CC(C)NC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: PXYTTWPKWBWEHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.53, ALogP 3.9, HBA 5, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NKVKCTYTQNQNIH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.46, ALogP 3.55, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: LJRIZWAWUQHHTF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.49, ALogP 3.94, HBA 6, HBD 1, PSA 81.7, QED 0.72
Compound (SMILES): CCCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KDYJIWZXMZGJQG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.51, ALogP 4.33, HBA 6, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): CC(C)OC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FNTWGXGOCVTLKR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.51, ALogP 4.32, HBA 6, HBD 1, PSA 81.7, QED 0.69
Compound (SMILES): COC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: MWMLZWBDIRKPMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.44, ALogP 3.51, HBA 7, HBD 0, PSA 78.9, QED 0.43
Compound (SMILES): CCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: JOSPLESHDLLQSD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.47, ALogP 3.9, HBA 7, HBD 0, PSA 78.9, QED 0.4
Compound (SMILES): CCCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NDWDLJQCZNKAHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.5, ALogP 4.29, HBA 7, HBD 0, PSA 78.9, QED 0.37
Compound (SMILES): CC(C)OC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FWECVAAARPJXSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.5, ALogP 4.29, HBA 7, HBD 0, PSA 78.9, QED 0.38
Compound (SMILES): CNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: LYYLWOIDTXRRLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.46, ALogP 3.09, HBA 6, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): CCCCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PCKUXFIDOVMBJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 507.58, ALogP 4.92, HBA 5, HBD 2, PSA 88.16, QED 0.27
Compound (SMILES): CCCCCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WANPEYKEPQFXDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.6, ALogP 5.31, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CCCCCCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FMHSPGIJDFZMJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.63, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.21
Compound (SMILES): CC(C)CCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CPXMQOGFICWLSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.6, ALogP 5.17, HBA 5, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCC(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DPOCRXNLWZCLJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 533.49, ALogP 4.69, HBA 5, HBD 2, PSA 88.16, QED 0.38