lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCNC2CCCCC2)cc1
InChIKey: QJGMTHLUFPOPPA-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 2614.9 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.45, ALogP 3.52, HBA 4, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)cc1OC
InChIKey: HKMMZKDOAJRAAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 530.62, ALogP 5.69, HBA 6, HBD 2, PSA 117.88, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3F)ccc2CCC(=O)O)c1
InChIKey: DAPQMHVIKFLWDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin-E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: IZCCBFBGIRJODV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 415.37, ALogP 5.02, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc(Cl)ccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: UTYPLENILVWYIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 449.82, ALogP 5.68, HBA 5, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc(C)ccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: DETOZEPLBMGISC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.4, ALogP 5.33, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Cl)cc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: LWJULWMZZHPNGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 449.82, ALogP 5.68, HBA 5, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): Cc1cc(/C=N\NC(=O)Nc2ccccc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: OTJUXPIAEJWXIP-FMCGGJTJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 3.65, HBA 5, HBD 4, PSA 133.02, QED 0.36
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(C(=O)O)c5)(C4)C2)C3)cc1
InChIKey: YMTISLCQXGXNOZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 5.17, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc(CN(CC[C@@H](c2ccccc2)c2ccco2)C(=O)c2ccoc2)cc1
InChIKey: KKPUZWPGDJLPSY-DEOSSOPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.49, ALogP 5.75, HBA 4, HBD 0, PSA 55.82, QED 0.35
Compound (SMILES): O=C(CCCCC(=O)N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIKey: VTFWQVMCGXXZDV-XHQRYOPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.42, ALogP 1.67, HBA 8, HBD 6, PSA 163.84, QED 0.21
Compound (SMILES): OCc1ccc(Cn2ccnc2)cc1
InChIKey: FSLVBXCLXDGFRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Nc1ccc(Cn2ccnc2)cc1
InChIKey: DGHAOTHIDTUSJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 173.22, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): Fc1cccc(Cn2ccnc2)c1
InChIKey: CJNXVRZKOSWWND-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1cccc(Cn2ccnc2)c1
InChIKey: DARGVYVMURXBSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Brc1cccc(Cn2ccnc2)c1
InChIKey: BGYZLOIBJCHCTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): OCc1cccc(Cn2ccnc2)c1
InChIKey: TXQZIKDWFOLTSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Nc1cccc(Cn2ccnc2)c1
InChIKey: HOZXQBSHRUITCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 173.22, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccccc1
InChIKey: FEWHBUJYQHXFMV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 244.29, ALogP 2.04, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): N=C(N)c1cc2c(OC(CNC(=O)Oc3ccccc3)c3ccccc3)cccc2s1
InChIKey: NJJGNTZNFLYOMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.52, ALogP 5.09, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): N=C(N)c1cc2c(OC(CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: YDLRKIGZKOOXGX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.53, ALogP 5.13, HBA 4, HBD 4, PSA 100.23, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(CO)c3ccccc3)cccc2s1
InChIKey: TYQUIMNJDNFTJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 312.39, ALogP 3.3, HBA 4, HBD 3, PSA 79.33, QED 0.5
Compound (SMILES): CNC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: IPIVVFVBOCKVJN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.45, ALogP 3.66, HBA 5, HBD 3, PSA 97.43, QED 0.46
Compound (SMILES): CCNC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: PCIBKAPYDVLZRH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.47, ALogP 4.05, HBA 5, HBD 3, PSA 97.43, QED 0.42
Compound (SMILES): Cc1ncsc1CCOc1ccc(/C=C2\SC(O)=NC2=O)cc1
InChIKey: SZKPQCDUXBTZPO-ZSOIEALJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1170.2 nM (pChEMBL 5.929999828338623)
Descriptors: MW 346.43, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCN2CCS(=O)(=O)CC2)cc1
InChIKey: MTHLYVCSILZKES-QINSGFPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 3041.5 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.49, ALogP 1.71, HBA 6, HBD 1, PSA 96.27, QED 0.58
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2cccs2)cc1
InChIKey: FFUTYNZFLJJPSP-JYRVWZFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 250.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.39, ALogP 3.86, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccsc2)cc1
InChIKey: QNSBCJKJXXEGTE-QPEQYQDCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 391.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 317.39, ALogP 3.86, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3c(F)cccc3F)ccc2CCC(=O)O)c1
InChIKey: YQXPHUWJIAKOMU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)c(F)c3)ccc2CCC(=O)O)c1
InChIKey: AETRTPVWFFIQJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: XQYOJCNMIBBAEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: OPUUVRSYPIIQGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.38, ALogP 5.63, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccnc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: AIEJSVFKEAMEDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 416.36, ALogP 4.42, HBA 6, HBD 2, PSA 93.21, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccc(Nc3ccnc(C(F)(F)F)c3)c2)cc1
InChIKey: YEKHVXWOOFZKJV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 415.37, ALogP 5.02, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1
InChIKey: GKLPPVHSFIVRLC-IZLXSDGUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.56, ALogP 4.83, HBA 6, HBD 1, PSA 96.8, QED 0.21
Compound (SMILES): O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccco1
InChIKey: VJDJKGFSWOCZNX-QQYUXEJHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.47, ALogP 5.09, HBA 6, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: CZIRSEVSHBGBIZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.47, ALogP 2.52, HBA 8, HBD 2, PSA 112.23, QED 0.36
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(C#N)cc1
InChIKey: JXQFVDJVIUDSGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 269.3, ALogP 1.91, HBA 5, HBD 0, PSA 67.91, QED 0.78
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(F)cc1
InChIKey: KCKQURXFSZDYFU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 262.28, ALogP 2.18, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(Cl)cc1
InChIKey: URMQPTBWBWXGKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 278.74, ALogP 2.69, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(Br)cc1
InChIKey: XHCBLGDBHDZHFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.19, ALogP 2.8, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(OC)cc1
InChIKey: ZIPSERAQZAUHBX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 274.32, ALogP 2.05, HBA 5, HBD 0, PSA 53.35, QED 0.76
Compound (SMILES): OCCCc1cncn1Cc1ccccc1
InChIKey: TZVJUMCHCPZGTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 216.28, ALogP 1.86, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCCO)cc1
InChIKey: ACOYOVQVLSTOMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 241.29, ALogP 1.73, HBA 4, HBD 1, PSA 61.84, QED 0.87
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: OGMFURJUWYVEFV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 431.52, ALogP 5.55, HBA 5, HBD 3, PSA 97.43, QED 0.26
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: LYTDWOOGBXMQGQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.54, ALogP 5.23, HBA 5, HBD 3, PSA 97.43, QED 0.26
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3F)c3ccccc3)cccc2s1
InChIKey: JBMZFGZQZPOAGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3cccc(F)c3)c3ccccc3)cccc2s1
InChIKey: NRJUHSKIBKTANM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccco2)cc1
InChIKey: NRVIUQVTXHGWQR-JYRVWZFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1876.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 301.32, ALogP 3.39, HBA 4, HBD 1, PSA 72.03, QED 0.88
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccccn2)cc1
InChIKey: LMKYFZPBULAOJD-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 3640.2 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.35, ALogP 3.19, HBA 4, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): Cc1ccc(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)cc1
InChIKey: QRQFKWSDXNSVRG-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 254.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 325.39, ALogP 4.1, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIKey: VMGMHUAWUUMFEB-PXNMLYILSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.37, ALogP 3.52, HBA 5, HBD 1, PSA 77.35, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: LBLAERJQWJCFLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.37, ALogP 5.02, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)c(C)c2)cc1
InChIKey: YSCJZJPYACVLEA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.4, ALogP 5.33, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: YEDRBFDVJFLNJB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.4, ALogP 4.95, HBA 5, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Cc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: NQDANYJQIKAVSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.38, ALogP 4.87, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)c2cc(O)ccc2c1
InChIKey: AZWLEOHSTMDFSZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 4.15, HBA 5, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=C1\CC/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O
InChIKey: UXDTXNQAUDAVRJ-FNCQTZNRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 566.2, ALogP 4.97, HBA 5, HBD 2, PSA 110.13, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)c(O)c1
InChIKey: XLANBBIVLZYAFC-JAIQZWGSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 361.83, ALogP 4.04, HBA 5, HBD 3, PSA 85.16, QED 0.51
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1
InChIKey: SVWUVFBDHGEBNF-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.5, ALogP 4.83, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4cc5ccccc5cc34)coc2n1
InChIKey: DHFXXOXXHAZNIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 355.4, ALogP 4.31, HBA 6, HBD 3, PSA 102.99, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4c(c3)Cc3ccccc3-4)coc2n1
InChIKey: ODAGVXOQWQWXRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.57, HBA 6, HBD 3, PSA 102.99, QED 0.46
Compound (SMILES): OCCCc1cncn1Cc1ccc(F)cc1
InChIKey: MTJKAAUUQRJJML-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 234.27, ALogP 2, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): OCCCc1cncn1Cc1ccc(Cl)cc1
InChIKey: OFJNDBDGVKNLNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 250.73, ALogP 2.51, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): OCCCc1cncn1Cc1ccc(Br)cc1
InChIKey: HNOJMJNDVRPLSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 295.18, ALogP 2.62, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): COc1ccc(Cn2cncc2CCCO)cc1
InChIKey: JXKOXHSAQGTKRS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 246.31, ALogP 1.86, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: HPKNNFRLCPHIRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 259.31, ALogP 3.47, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): Fc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: OLGSJJAJXFNAKF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 252.29, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3)c3ccccc3)cccc2s1
InChIKey: IOTRRXDZDXKPBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ABVQGTJUWOIMBS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 445.54, ALogP 5.86, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OC[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): CC1CCC(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)CC1
InChIKey: LSMFQERSGNTVHF-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 331.44, ALogP 4.42, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: KUYVDHHSNTWCBC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.43, ALogP 5.51, HBA 5, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: DPBBAMULBBJNIT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.42, ALogP 4.14, HBA 6, HBD 3, PSA 109.42, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)c(C)c2)cc1
InChIKey: NHPSRTIFNNDGNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.45, ALogP 4.45, HBA 6, HBD 3, PSA 109.42, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: JGJLMMREHNNUJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.45, ALogP 4.07, HBA 6, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1NC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)=C[C@@H]1c1ccc(Br)cc1
InChIKey: UNOXNOWRPATWAA-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 578.85, ALogP 6.32, HBA 5, HBD 3, PSA 102.76, QED 0.25
Compound (SMILES): O=C(O)COc1ccccc1/C=N\NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: TZYCJQGYAOUYGY-MRUKODCESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.45, ALogP 4.06, HBA 7, HBD 3, PSA 112.91, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(CSc3ccc(Br)cc3)cc2)c1
InChIKey: DDWIAVFPVNJBQW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.33, ALogP 5.69, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: FNRIRVWOQHFTMB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 374.42, ALogP 4.91, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NCc3coc4nc(N)nc(N)c34)ccc21
InChIKey: JKCQJYRGQDJDLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 4.13, HBA 7, HBD 3, PSA 107.92, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4c(c3)C(O)c3ccccc3-4)coc2n1
InChIKey: AVCHGHBDBVGAHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 359.39, ALogP 3.06, HBA 7, HBD 4, PSA 123.22, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2cc(N(C)Cc3coc4nc(N)nc(N)c34)ccc21
InChIKey: XXFANBSUUKPUGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 386.46, ALogP 4.15, HBA 7, HBD 2, PSA 99.13, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3-c3ccccc3)coc2n1
InChIKey: OTFBLYFHZNVBDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): C[C@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-JTQLQIEISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): CC(Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-FARCUNLSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): CNC(=O)/C=C/c1cnc2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc2c1
InChIKey: WADWCVLVMLDBOV-FPYGCLRLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.28, ALogP 5.58, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/C(=O)N(C)C)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CFSBXICQIRBTLS-RUDMXATFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433.31, ALogP 5.92, HBA 3, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1
InChIKey: CWYUCBLNLMTDMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.38, ALogP 1.73, HBA 7, HBD 3, PSA 96.95, QED 0.7
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: NDVIGXHZJAFVKL-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.39, ALogP 2.92, HBA 6, HBD 0, PSA 85.15, QED 0.59
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: YNBJZMXFNRSOBR-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.47, ALogP 4.58, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: HYVKWQHADLGSOD-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.47, ALogP 4.58, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): COc1cc(OCc2ccccc2)ccc1CN1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KDNIASXXWANUBP-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.52, ALogP 4.5, HBA 7, HBD 0, PSA 94.38, QED 0.35
Compound (SMILES): CC(Oc1ccc2ncc(CCC(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: SFRHDNQDYJKYRK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 407.27, ALogP 5.24, HBA 3, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/CN)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: UXIHDGMIULHUSZ-NSCUHMNNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.27, ALogP 5.79, HBA 3, HBD 1, PSA 48.14, QED 0.56
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/C(=O)O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OTVUYUULIVACAN-FARCUNLSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.24, ALogP 5.92, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant InsR by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant PKCbeta1 by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12
InChIKey: SBFAYONAJFSEPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.15, ALogP 4.01, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: CVHVMGILPDMNDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 505.73, ALogP 5.62, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: VTKYRAJUGURCGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 523.67, ALogP 5.49, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
InChIKey: URVANYBEDIYGPU-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.49, ALogP 4.64, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(-c3ccccc3)cs2)CC1
InChIKey: JWHHLEZEOPXNFF-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.49, ALogP 4.64, HBA 6, HBD 0, PSA 75.92, QED 0.44