lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: NMALCZJKSYZTRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QXMLPPNBNQAAGU-RLUZFGJUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 PH domain using AKTide-2T as substrate by ELISA
Measurement: IC50 = 31330 nM (pChEMBL 4.5)
Descriptors: MW 584.77, ALogP 2.86, HBA 10, HBD 5, PSA 180.05, QED 0.07
Compound (SMILES): CC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: YHVXGHALLZNKKK-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 591.77, ALogP 4.26, HBA 6, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1
InChIKey: JAKZRHAUBCUJGJ-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 599.7, ALogP 3.87, HBA 6, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1
InChIKey: CONZRLVBAAEYKM-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 549.69, ALogP 3.23, HBA 6, HBD 2, PSA 77.15, QED 0.58
Compound (SMILES): Cl.Cl.O=C(c1cc(Cl)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: DKLKIKOVGZDCRF-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 580.17, ALogP 4.14, HBA 6, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1.Cl.Cl
InChIKey: BMPLXOXVSNACLI-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 559.76, ALogP 3.79, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): Cl.Cl.O=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: DIHXHUVHIBJACI-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 613.73, ALogP 4.5, HBA 6, HBD 2, PSA 77.15, QED 0.5
Compound (SMILES): Cl.Cl.O=C(c1cc(Br)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: GTRWSORJTPEMSB-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 624.62, ALogP 4.25, HBA 6, HBD 2, PSA 77.15, QED 0.5
Compound (SMILES): O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C1
InChIKey: FSZUONNMGKPDOK-JHJVBQTASA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.28, ALogP 0.71, HBA 4, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): COc1cccc(CO[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)c1
InChIKey: FQRBKIJCGBYOMM-MGPQQGTHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 294.3, ALogP 0.72, HBA 5, HBD 3, PSA 96.22, QED 0.74
Compound (SMILES): O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2cccc(F)c2)C1
InChIKey: AGTAELKRJKUDKF-JHJVBQTASA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.27, ALogP 0.85, HBA 4, HBD 3, PSA 86.99, QED 0.76
Compound (SMILES): Cc1cccc(CO[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)c1
InChIKey: PWNRHGGXDWIGDV-MGPQQGTHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 278.3, ALogP 1.02, HBA 4, HBD 3, PSA 86.99, QED 0.77
Compound (SMILES): O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](OCc2cccc([N+](=O)[O-])c2)C1.[Na+]
InChIKey: UDPLPKQQVKDWNZ-NLPVPVDASA-M
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.27, ALogP 0.62, HBA 6, HBD 3, PSA 130.13, QED 0.54
Compound (SMILES): Cc1ccc(CO[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)cc1
InChIKey: LAFHBLKQKGSCSR-MGPQQGTHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.3, ALogP 1.02, HBA 4, HBD 3, PSA 86.99, QED 0.77
Compound (SMILES): O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](OCc2c(F)c(F)c(F)c(F)c2F)C1.[Na+]
InChIKey: YDVPYRXCWSNTFT-IGFOOZHASA-M
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 354.23, ALogP 1.4, HBA 4, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1
InChIKey: GJHLDGXJKDDNLQ-BRWVUGGUSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate dehydrogenase coupled enzyme assay based Dixon plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 314.34, ALogP 1.86, HBA 4, HBD 3, PSA 86.99, QED 0.8
Compound (SMILES): Cl.O=C1CCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: OHSPZARRXMRPNS-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 326.8, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: UJKQHXXKNOPVPZ-KYLFUZKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 340.83, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: BALZOYHHBVRKSZ-NXCSSKFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 341.81, ALogP 2.17, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): Cl.O=c1ccccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: OMLNMFMFOPKHMJ-KYLFUZKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 336.79, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): Cl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: RAGSPMSOSRCRII-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 337.78, ALogP 2.01, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): Cl.O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O
InChIKey: ZAUIAMCSIMKMJX-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.8, ALogP 2.32, HBA 5, HBD 2, PSA 80.56, QED 0.85
Compound (SMILES): Cl.O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: ONCXYSPAUAMJLR-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.83, ALogP 1.8, HBA 7, HBD 2, PSA 97.72, QED 0.69
Compound (SMILES): Cl.O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1
InChIKey: VVBVSAHPLAVUMM-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1.Cl
InChIKey: DPQNMUAKGUEEEW-DJKAKHFESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 417.87, ALogP 2.71, HBA 6, HBD 2, PSA 84.83, QED 0.68
Compound (SMILES): COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl
InChIKey: DKYROPSEFKOOAQ-KYLFUZKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount method
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 394.83, ALogP 2.4, HBA 6, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIKey: JPUWTGYAJVCPPC-XLFHBGCDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 40.16 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.84, ALogP 3.61, HBA 7, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIKey: VDYDWBHVRSRTJM-BZQUYTCOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 294.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 565.99, ALogP 5.58, HBA 8, HBD 3, PSA 123.7, QED 0.24
Compound (SMILES): Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: KNUBCZHIBGZRJT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.66, ALogP 3.76, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Nc1nc2[nH]c(SCCO)nc2c(=O)[nH]1
InChIKey: PEAWHQSZOFOVQK-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 227.25, ALogP -0.69, HBA 6, HBD 4, PSA 120.68, QED 0.52
Compound (SMILES): Nc1nc2[nH]c(SCCCO)nc2c(=O)[nH]1
InChIKey: NFLSUZDQGRTSFL-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 241.28, ALogP -0.3, HBA 6, HBD 4, PSA 120.68, QED 0.43
Compound (SMILES): Nc1nc2[nH]c(SCC(O)CO)nc2c(=O)[nH]1
InChIKey: MRRYYARLHURTMD-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 257.27, ALogP -1.33, HBA 7, HBD 5, PSA 140.91, QED 0.43
Compound (SMILES): Nc1nc2[nH]c(SCC(O)C(F)(F)F)nc2c(=O)[nH]1
InChIKey: KBEOUUSUUDROML-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 295.25, ALogP 0.24, HBA 6, HBD 4, PSA 120.68, QED 0.6
Compound (SMILES): COCCSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: CIYLRAYNZDTKRA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 241.28, ALogP -0.03, HBA 6, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): Nc1nc2[nH]c(SCCC3OCCCO3)nc2c(=O)[nH]1
InChIKey: JJESTICLSKCAAZ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.34, ALogP 0.47, HBA 7, HBD 3, PSA 118.91, QED 0.7
Compound (SMILES): Nc1nc2[nH]c(SCCN3CCCC3=O)nc2c(=O)[nH]1
InChIKey: KHBUHESSNHSXIS-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.34, ALogP -0.06, HBA 6, HBD 3, PSA 120.76, QED 0.68
Compound (SMILES): CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: MKEVUZQIEYSSFO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 254.28, ALogP -0.93, HBA 6, HBD 4, PSA 129.55, QED 0.52
Compound (SMILES): CC(C)CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: NPTYURBALLOYBM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.36, ALogP 0.09, HBA 6, HBD 4, PSA 129.55, QED 0.58
Compound (SMILES): CN(C)C(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: DJKDEYMWPZYXIL-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.3, ALogP -0.59, HBA 6, HBD 3, PSA 120.76, QED 0.64
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: FAWVIXYYNFXXDT-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.36, ALogP 0.19, HBA 6, HBD 3, PSA 120.76, QED 0.68
Compound (SMILES): CCN(C)C(=O)C(C)Sc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: XSDIBNLKPQSAQY-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 296.36, ALogP 0.19, HBA 6, HBD 3, PSA 120.76, QED 0.69
Compound (SMILES): Nc1nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2c(=O)[nH]1
InChIKey: NIDWVLLSHNTXJV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.23, ALogP 1.97, HBA 6, HBD 3, PSA 117.52, QED 0.47
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3Cl)nc2c(=O)[nH]1
InChIKey: AKFXVVYHBYVVRJ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.77, ALogP 2.17, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3Br)nc2c(=O)[nH]1
InChIKey: VJAPWTRZDSQVKX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.22, ALogP 2.28, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Cc1ccccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: UXGYYPVJRHDNDL-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.35, ALogP 1.83, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3[N+](=O)[O-])nc2c(=O)[nH]1
InChIKey: VJHKMBXOBQUXRH-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 318.32, ALogP 1.43, HBA 7, HBD 3, PSA 143.59, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: UBLPQTIVHIXXSM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(F)c3)nc2c(=O)[nH]1
InChIKey: YHSIUQKNIGAJND-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(Cl)c3)nc2c(=O)[nH]1
InChIKey: QVIAYIBTMWBPPG-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.77, ALogP 2.17, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(Br)c3)nc2c(=O)[nH]1
InChIKey: QVTFUPIZGMDZHH-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.22, ALogP 2.28, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: XTQPIMUKZFTRHV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.35, ALogP 1.83, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): COc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: UZICLMSCCMEGFA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.35, ALogP 1.53, HBA 6, HBD 3, PSA 109.68, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(OC(F)(F)F)c3)nc2c(=O)[nH]1
InChIKey: AUEAYSWDSDJXMS-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 357.32, ALogP 2.42, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2c(=O)[nH]1
InChIKey: CEBOIGNZJHDQJV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.32, ALogP 1.43, HBA 7, HBD 3, PSA 143.59, QED 0.37
Compound (SMILES): N#Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: XBKGAFBGYCWADN-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(C(=O)O)c3)nc2c(=O)[nH]1
InChIKey: GGUYXKNNACSIGM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.33, ALogP 1.22, HBA 6, HBD 4, PSA 137.75, QED 0.53
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
InChIKey: IPIQHVUANDTQPN-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(Br)cc3)nc2c(=O)[nH]1
InChIKey: CQTLYQRZHQFOAJ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.22, ALogP 2.28, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIKey: BHVZVQQBJFXSHM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.35, ALogP 1.53, HBA 6, HBD 3, PSA 109.68, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(C(F)(F)F)cc3)nc2c(=O)[nH]1
InChIKey: CTECUJMTKNYMNG-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.32, ALogP 2.54, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(OC(F)(F)F)cc3)nc2c(=O)[nH]1
InChIKey: PWQBPSAQIKSMGR-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.32, ALogP 2.42, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(SCc3c(F)cccc3F)nc2c(=O)[nH]1
InChIKey: HGKQCZLVXVAUJV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.3, ALogP 1.8, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cc(C)cc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: GDHBKBSHWIHVGK-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 301.38, ALogP 2.14, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c(=O)[nH]1
InChIKey: LHFFICJTJARPFY-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.31, ALogP 3.56, HBA 5, HBD 3, PSA 100.45, QED 0.45
Compound (SMILES): Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1C
InChIKey: FLMGIWDNRKBELS-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 301.38, ALogP 2.14, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1ccc(C)c(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: LYQPVOVBFXKKNA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.38, ALogP 2.14, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1F
InChIKey: NPGXYXUZLBICOF-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1ccc(F)c(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: XTCDPCJDYGYKCB-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(F)cc3F)nc2c(=O)[nH]1
InChIKey: UPSXUROZOKKJQV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.3, ALogP 1.8, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1
InChIKey: BEPYKLJEDUOZIK-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.34, ALogP 1.67, HBA 6, HBD 3, PSA 109.68, QED 0.63
Compound (SMILES): N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1
InChIKey: GEUVDHJEINQZML-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.32, ALogP 1.53, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: FMGMADOEBPMKGI-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): N#Cc1cc(F)ccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: VBYLSGNKKHSBAC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.32, ALogP 1.53, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(F)c(F)c3)nc2c(=O)[nH]1
InChIKey: RVLHWXMRHVKCGE-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.3, ALogP 1.8, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)ccc1F
InChIKey: TXHHWAFVWZXJEA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): N#Cc1cc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)ccc1F
InChIKey: RERQZWHFKYEHCZ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.32, ALogP 1.53, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): O=C(O)c1c[nH]cc(O)c1=O
InChIKey: RIKZGVQHLMKRBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 155.11, ALogP -0.22, HBA 3, HBD 3, PSA 90.39, QED 0.52
Compound (SMILES): O=C(O)c1cn(-c2ccccc2)cc(O)c1=O
InChIKey: GBWOICZSNHSKCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 231.21, ALogP 1.24, HBA 4, HBD 2, PSA 79.53, QED 0.81
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2)cc(O)c1=O
InChIKey: NLWARHJGLZKMGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 245.23, ALogP 1.3, HBA 4, HBD 2, PSA 79.53, QED 0.85
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: OZBTUFVTQBQRFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 263.22, ALogP 1.44, HBA 4, HBD 2, PSA 79.53, QED 0.88
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(O)c(=O)c(C(=O)O)c1
InChIKey: IKKZFXMQCAWYRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.25, ALogP 2, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): Cc1cc(Cn2cc(O)c(=O)c(C(=O)O)c2)ccc1F
InChIKey: CLUIXFSWMOVREA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.25, ALogP 1.75, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2F)cc(O)c1=O
InChIKey: VVKWEJUZDOAZMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 281.21, ALogP 1.58, HBA 4, HBD 2, PSA 79.53, QED 0.89
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)cc2)cc(O)c1=O
InChIKey: APBIQOYOKJLXSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 279.68, ALogP 1.95, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)c(Cl)c2)cc(O)c1=O
InChIKey: VSLLDGVLRHLWCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.12, ALogP 2.61, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)cc(O)c1=O
InChIKey: PUZNUFJTGNFFMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.12, ALogP 2.61, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)c(Cl)c2)cc(O)c1=O
InChIKey: HHTPHFOVRWRJNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.67, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Br)cc2)cc(O)c1=O
InChIKey: VQFVVYLESSNUEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.13, ALogP 2.06, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)cc(O)c1=O
InChIKey: XHKAGTTYSFTGBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate incubated for 20 mins by liquid scintillation spectrometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.23, ALogP 2.32, HBA 4, HBD 2, PSA 79.53, QED 0.91