lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: HTRF (BCL2)
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(OC)c3F)s2)c1=O
InChIKey: TVCKWZATGBVYEN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Enzymatic assay (mHSD17B13)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.19, HBA 8, HBD 0, PSA 79.01, QED 0.66
Compound (SMILES): CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-CYBMUJFWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Panlabs assay PDE9A2
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: APLVGTKXOIMODQ-IBGZPJMESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Luciferase reporter assay: SMARCA2 transcriptional activity in a SMARCA4-mutant cell line
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 528.62, ALogP 2.2, HBA 10, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Luciferase reporter assay: SMARCA4 transcriptional activity in a SMARCA2-mutant cell line
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE4B)
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 1698.16 nM (pChEMBL 5.769999980926514)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBQ5
Assay: Enzymatic assay (hHSD17B11)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: HTRF (BCL2A1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(OC)c3F)s2)c1=O
InChIKey: TVCKWZATGBVYEN-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBQ5
Assay: Enzymatic assay (hHSD17B11)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.19, HBA 8, HBD 0, PSA 79.01, QED 0.66
Compound (SMILES): CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 4713.28 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: APLVGTKXOIMODQ-IBGZPJMESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Luciferase reporter assay: SMARCA4 transcriptional activity in a SMARCA2-mutant cell line
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.62, ALogP 2.2, HBA 10, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 507.65 nM (pChEMBL 6.289999961853027)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE5A)
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: HTRF (BCL2L1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: APLVGTKXOIMODQ-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.62, ALogP 2.2, HBA 10, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE7B)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: GPCRScan assay: inhibition of 5-HT5A
Measurement: Ki = 2474.31 nM (pChEMBL 5.610000133514404)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 870.56 nM (pChEMBL 6.059999942779541)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 8271.8 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE8A)
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: GPCRScan assay: inhibition of 5-HT5A
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE10A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 3723.97 nM (pChEMBL 5.429999828338623)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE11A)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Mus musculus
UniProt: O70628
Assay: Cellular PDE9A assay
Measurement: EC50 = 995 nM (pChEMBL 6)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 3226.28 nM (pChEMBL 5.489999771118164)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 416.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 2882.07 nM (pChEMBL 5.539999961853027)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Tight binding inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Uncompetitive inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBQ5
Assay: Uncompetitive inhibition of recombinant human full-length C-terminal His-tagged HSD17B11 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Uncompetitive inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Uncompetitive inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Uncompetitive tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant in presence of NAD by morrison equation
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Uncompetitive tight binding inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant in presence of NAD by morrison equation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of mouse HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Binding affinity to human recombinant HSD17B13 assessed as dissociation constant measured after 10 to 15 mins by MST analysis
Measurement: Kd = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ncc2c(n1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: KFZXBWDZEZQDQC-QGZVFWFLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.85, ALogP 3.15, HBA 5, HBD 3, PSA 78.94, QED 0.66
Compound (SMILES): NCCCOc1cc(-c2ccc(N)nc2)cc2c1COB2O
InChIKey: USEGUCDNVMCXMH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 299.14
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]c(-c3cnc(C4CC4)o3)nc12
InChIKey: JVTJGEAAXKBLNS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.42, ALogP 4.09, HBA 5, HBD 3, PSA 95.84, QED 0.48
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)ccc1Sc1ccccc1
InChIKey: UODYDKKFHFYZFD-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.98, ALogP 5.63, HBA 4, HBD 3, PSA 53.16, QED 0.4
Compound (SMILES): CO[C@H]1C[C@H](n2cc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3n2)C1
InChIKey: DEDQRASZMGYABD-QAQDUYKDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 3.9, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): NCc1cccc(NC(=O)c2cc(NC(=O)OCc3ccccc3)ccc2C(F)(F)F)c1
InChIKey: ZYFPKGRUOGYGGR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.43, ALogP 5.17, HBA 4, HBD 3, PSA 93.45, QED 0.49
Compound (SMILES): Cc1ccc([C@@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)cc1C(F)(F)F
InChIKey: RTJSXCHMNZAZCZ-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 471.48, ALogP 5.08, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OCc2ccncc2)cc1
InChIKey: SNCORXNQRCXLJQ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 418.86, ALogP 3.81, HBA 5, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccc3c(c2)[C@H](O)CCO3)N1
InChIKey: IUXKKOQRHDWQQS-OAHLLOKOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.25, HBA 4, HBD 3, PSA 87.66, QED 0.79
Compound (SMILES): CSc1cc2c(cc1NC(=O)c1cc(F)cc3[nH]ncc13)CNC2
InChIKey: DBGJOQQGBAEKHO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 3.28, HBA 4, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): CCn1cc(C(=O)Nc2ccccc2)nc(N2CC[C@@H](CO)C2)c1=O
InChIKey: KHKOKFUFSAZORE-CYBMUJFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 342.4, ALogP 1.33, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2ccccc2)o1
InChIKey: PNKKPGIXJHIXQI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 337.36, ALogP 2.59, HBA 8, HBD 0, PSA 86.7, QED 0.53
Compound (SMILES): NCc1cccc(NC(=O)c2cc(Cl)cc(-n3cccc3)c2)c1
InChIKey: SACMJZSXKJYCGB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.8, ALogP 3.84, HBA 3, HBD 2, PSA 60.05, QED 0.77
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(OCc3c(Cl)cccc3Cl)c2)c1
InChIKey: IXSABKKYRPQKBO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 416.26, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2[nH]ncc2c1
InChIKey: XGJWGDJSPVUWLK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccnn2Cc2ccncc2)N1
InChIKey: AKKSVUBVCHUAOO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.35, ALogP 2.07, HBA 5, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(CN)c2)c2cnn(-c3ccc(F)cc3)c2n1
InChIKey: XFJFKWFECVJYHE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.41, ALogP 3.58, HBA 5, HBD 2, PSA 85.83, QED 0.57
Compound (SMILES): Cc1c(C(=O)Nc2cccc([C@H]3CCOC3)c2)cc(C2CC2)n1C
InChIKey: MYHRZANBXYQGQV-INIZCTEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 3.97, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): NCc1cccc(NC(=O)c2cc(F)cc(NC(=O)OCc3ccccc3)c2F)c1
InChIKey: VXECBIMTCPNXSH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 411.41, ALogP 4.42, HBA 4, HBD 3, PSA 93.45, QED 0.56
Compound (SMILES): O=Cc1ccc(N2CCC(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)cc1
InChIKey: SYHGBIRSOMHVKD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99940 nM (pChEMBL 4)
Descriptors: MW 431.58, ALogP 3.76, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): c1ccc2c(CNCc3ccc(-c4cscn4)cc3)c[nH]c2c1
InChIKey: LDNHYGQZOXOIAH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 81032 nM (pChEMBL 4.090000152587891)
Descriptors: MW 319.43, ALogP 4.58, HBA 3, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): NC(=O)COc1ccc(Br)cc1[C@H](Nc1ccc2c(c1)CNC2)C(=O)NCC(F)F
InChIKey: IYVNDTUBCYGEPC-IBGZPJMESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.31, ALogP 2.45, HBA 5, HBD 4, PSA 105.48, QED 0.44
Compound (SMILES): CCn1c(=O)c(N2C[C@@H](CO)[C@H](c3cncn3C)C2)nc2ccccc21
InChIKey: ARQCMPYKTFZNJF-UONOGXRCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 353.43, ALogP 1.36, HBA 7, HBD 1, PSA 76.18, QED 0.77
Compound (SMILES): NC(=O)c1cccnc1N1CCCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1
InChIKey: XYMVTJGFYFOYOT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 433.3, ALogP 3.25, HBA 7, HBD 1, PSA 101.38, QED 0.67
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C(C2CCC2)C2CCC2)c1
InChIKey: SRKZPXMVTSBRDK-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 435.57, ALogP 4.6, HBA 4, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2cc3c(cn2)OCCO3)N1
InChIKey: FPQFKTSNWXHAMW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.3, ALogP 1.6, HBA 5, HBD 2, PSA 89.55, QED 0.88