lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(Cl)c2)c(C#N)c1=O
InChIKey: VJDGLZQRHKVCOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 393.87, ALogP 5.34, HBA 5, HBD 0, PSA 67.91, QED 0.57
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)cc2Cl)c(C#N)c1=O
InChIKey: PWNQQNJVGHVEHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.87, ALogP 5.34, HBA 5, HBD 0, PSA 67.91, QED 0.57
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3cccnc3C)c(Cl)c2)c(C#N)c1=O
InChIKey: TVIKRNLSTSDXOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.87, ALogP 5.34, HBA 5, HBD 0, PSA 67.91, QED 0.57
Compound (SMILES): Cc1ncccc1Oc1ccc(-c2ccn(CC3CC3)c(=O)c2C#N)cc1Cl
InChIKey: IJSVOCRHXGMKSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.86, ALogP 4.95, HBA 5, HBD 0, PSA 67.91, QED 0.62
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccc(C)nc3C)c(Cl)c2)c(C#N)c1=O
InChIKey: GFOXRHHIZPAJAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.9, ALogP 5.64, HBA 5, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn(CC4CC4)c(=O)c3C#N)cc2Cl)c(C)n1
InChIKey: WCDMWTMQRKCCFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.89, ALogP 5.25, HBA 5, HBD 0, PSA 67.91, QED 0.58
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(F)c2)c(C#N)c1=O
InChIKey: IPTWXMISVLTMAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 377.42, ALogP 4.82, HBA 5, HBD 0, PSA 67.91, QED 0.62
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)cc2F)c(C#N)c1=O
InChIKey: NEBYFZGKTAZGAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.42, ALogP 4.82, HBA 5, HBD 0, PSA 67.91, QED 0.62
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3cc(C)nc(C)c3)c(F)c2)c(C#N)c1=O
InChIKey: WUPNJYUPJDFBLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.45, ALogP 5.13, HBA 5, HBD 0, PSA 67.91, QED 0.58
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc(C)cc3)S2)cc1
InChIKey: PQGARNZYTDVCQH-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)cc1
InChIKey: AXGKFIADIVDXKP-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): CCCOc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: RLINKXGUPVHWEW-AQTBWJFISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.44, ALogP 4.55, HBA 4, HBD 0, PSA 47.89, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Br)cc3)=NC2=O)cc1
InChIKey: GYVUTWJLZBIQKO-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.26, ALogP 4.52, HBA 3, HBD 0, PSA 38.66, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(F)cc3)=NC2=O)cc1
InChIKey: HVWOVGHLFFOCPG-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.35, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(Cl)c3)=NC2=O)cc1
InChIKey: PBKUWOLTZWHWGA-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccccc3Cl)=NC2=O)cc1
InChIKey: ZQCKYXFWWIGTLG-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C(=O)c4ccccc4)cc3)=NC2=O)cc1
InChIKey: AQSNJWYJDKXLHH-QNGOZBTKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.47, ALogP 4.99, HBA 4, HBD 0, PSA 55.73, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc([N+](=O)[O-])c(O)c3)=NC2=O)cc1
InChIKey: SDEFMPKBVQYCMW-NVNXTCNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 28210 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.36, ALogP 3.37, HBA 6, HBD 1, PSA 102.03, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)=NC2=O)cc1
InChIKey: SXNLTIPSSRLGEY-MSXFZWOLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.61, ALogP 5.91, HBA 4, HBD 1, PSA 67.76, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: RGVOLMPBOYIPLW-ATVHPVEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.44, ALogP 4.1, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(NC(=O)CCc4ccccc4)cc3)=NC2=O)cc1
InChIKey: UDFDMIGIVRAPJE-QJOMJCCJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.54, ALogP 5.33, HBA 4, HBD 1, PSA 67.76, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc4ccccc4c3)=NC2=O)cc1
InChIKey: JQWPSUIXKSIMCL-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.42, ALogP 4.91, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc4ccccc4c3)=NC2=O)cc1O
InChIKey: PPFNBSFSOSDJEE-ODLFYWEKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.42, ALogP 4.62, HBA 4, HBD 1, PSA 58.89, QED 0.69
Compound (SMILES): CCCOc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: QXPQNMORXNOKSB-ATVHPVEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.86, ALogP 5.19, HBA 3, HBD 0, PSA 38.66, QED 0.69
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1cccc(Oc2ccccc2)c1
InChIKey: VMXJEYKZNVUTKS-ZHZULCJRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.88, ALogP 6.19, HBA 3, HBD 0, PSA 38.66, QED 0.5
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: VJRCUCISRNRACK-ZHZULCJRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.88, ALogP 6.19, HBA 3, HBD 0, PSA 38.66, QED 0.5
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: YUCHTRMJODWAEZ-STZFKDTASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.91, ALogP 5.98, HBA 3, HBD 0, PSA 38.66, QED 0.49
Compound (SMILES): COc1ccc2cc(/C=C3\SC(c4ccc(Cl)cc4)=NC3=O)ccc2c1
InChIKey: LRXVSGVAHQRCJS-ODLFYWEKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 379.87, ALogP 5.56, HBA 3, HBD 0, PSA 38.66, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)c2ccccc12
InChIKey: RLYZDXSSRNIPEN-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.87, ALogP 5.56, HBA 3, HBD 0, PSA 38.66, QED 0.56
Compound (SMILES): CCCOc1ccc(/C=C2\SC(c3ccc(OC)cc3)=NC2=O)cc1
InChIKey: CHKNMFFGUVTJPC-AQTBWJFISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.44, ALogP 4.55, HBA 4, HBD 0, PSA 47.89, QED 0.72
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)c4ccccc34)S2)cc1
InChIKey: KPGMLWIIJNGLCD-MOSHPQCFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.45, ALogP 4.92, HBA 4, HBD 0, PSA 47.89, QED 0.61
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3ccc4ccccc4c3)S2)cc1
InChIKey: FKRIMJVQTVUJFA-UYRXBGFRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.42, ALogP 4.91, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C/c3cc4ccccc4[nH]3)S2)cc1
InChIKey: HRIYEJMIVKQRHZ-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 334.4, ALogP 4.24, HBA 3, HBD 1, PSA 54.45, QED 0.73
Compound (SMILES): O=C1N=C(c2ccc(Oc3ccccc3)cc2)S/C1=C\c1ccc2ccccc2c1
InChIKey: AFADLJBJOCJUFR-ULJHMMPZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.49, ALogP 6.69, HBA 3, HBD 0, PSA 38.66, QED 0.35
Compound (SMILES): O=C1N=C(c2ccc(Oc3ccccc3)cc2)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: YKWQTLFDMFHKRG-XHPQRKPJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.53, ALogP 7.33, HBA 4, HBD 0, PSA 47.89, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Oc4ccccc4)cc3)=NC2=O)c2ccccc12
InChIKey: DIMLAMBTNWWDQC-UQQQWYQISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.52, ALogP 6.7, HBA 4, HBD 0, PSA 47.89, QED 0.33
Compound (SMILES): O=C1N=C(c2ccc3ccccc3c2)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: VWSAPQWMTMENNE-JLPGSUDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.49, ALogP 6.69, HBA 3, HBD 0, PSA 38.66, QED 0.35
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc4ccccc4c3)=NC2=O)c2ccccc12
InChIKey: ZMKAGQGRNNDQML-HAHDFKILSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.48, ALogP 6.06, HBA 3, HBD 0, PSA 38.66, QED 0.4
Compound (SMILES): O=C1N=C(c2ccc3ccccc3c2)S/C1=C\c1ccc2[nH]ccc2c1
InChIKey: ZNRDDZVNCSEYGW-NDENLUEZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.43, ALogP 5.38, HBA 2, HBD 1, PSA 45.22, QED 0.49
Compound (SMILES): COc1ccc(/C(C)=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: YKGPOYMRORJVEM-LGMDPLHJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C(C)=C2\SC(c3ccc(N)cc3)=NC2=O)cc1
InChIKey: MHLOBOPVOQOLGQ-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibition of A23187-stimulated 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.41, ALogP 3.73, HBA 4, HBD 1, PSA 64.68, QED 0.69
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1C(=O)c1cccc2oc(C)cc12
InChIKey: JHRWKNIQAPFKKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.41, ALogP 3.87, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1C(=O)c1cccc2ccccc12
InChIKey: KLAOTHGVZZJSFT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 3.97, HBA 3, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1C(=O)c1cccc2c1CCCC2
InChIKey: SEZVKJGMZCFKJK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.46, ALogP 3.7, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc2ccccc12
InChIKey: PCRLBWQGZGUXJH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.48, ALogP 3.52, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: DMHYCJSPFSKPPL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.45, ALogP 2.67, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)C1Cc2ccccc2CN1C(=O)c1cccc2ccccc12
InChIKey: IDBJLYWZHYFNRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.51, ALogP 4.72, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccccc1
InChIKey: RTTNEEYEDJQQDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.49, ALogP 5.49, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CONC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: OOVMTVFAEVACQP-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.57, ALogP 3.24, HBA 5, HBD 1, PSA 72.8, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(/C=N/O)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: FGLDVWQEBUVALV-AFUMVMLFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.55, ALogP 2.82, HBA 9, HBD 2, PSA 103.81, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: QJOLFMLQXIPTTF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 432.53, ALogP 2.89, HBA 8, HBD 1, PSA 95.01, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1
InChIKey: CGEOTWGXFRJZLW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.52, ALogP 3.02, HBA 7, HBD 1, PSA 71.22, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(N)=O)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: CXCXNZWXDOVZBA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.55, ALogP 2.12, HBA 8, HBD 2, PSA 114.31, QED 0.62
Compound (SMILES): CNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
InChIKey: VCLDLBGMMXCQJL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.59, ALogP 2.74, HBA 8, HBD 2, PSA 83.25, QED 0.6
Compound (SMILES): CC(O)c1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
InChIKey: JZAIDLUIAGRFMY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.58, ALogP 3.07, HBA 8, HBD 2, PSA 91.45, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: FGBBAYDBFFBOCR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.55, ALogP 2.51, HBA 8, HBD 2, PSA 91.45, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: RRNINKNJSOMCSD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.53, ALogP 2.71, HBA 8, HBD 2, PSA 108.52, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnco5)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: PSWIPMICOQJHRP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.57, ALogP 3.67, HBA 9, HBD 1, PSA 97.25, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(C)c5)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: WKKLEERAKHQFTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 89.04, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cncn5C)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: SYZBPKURKLVKGY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 89.04, QED 0.46
Compound (SMILES): Cc1c(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cnn1C
InChIKey: HCDXOVUMIOIELK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.64, ALogP 3.73, HBA 9, HBD 1, PSA 89.04, QED 0.45
Compound (SMILES): CC(C)CCn1cc(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cn1
InChIKey: LLSACPYCBRAUIJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.72, ALogP 4.93, HBA 9, HBD 1, PSA 89.04, QED 0.34
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5ccnn5C)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: NDJAPUTXCKBOMQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 89.04, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(Cc6ccccc6)c5)n(C5CCCC5)c4n3)cn2C)CC1
InChIKey: ZNZJOKVVRNTGRH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.71, ALogP 4.93, HBA 9, HBD 1, PSA 89.04, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: SPKYRBCACGSJOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 4189 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: ICADOZGMHMZBEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NBCJLBREZDSSBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1ccncc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: YNPWPCIYPGTMBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: FHZHGMCMPLAIMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 482.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.53, ALogP 4.7, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): O=C(Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1)Nc1ccccn1
InChIKey: BVHKYUKBOGXMRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1)Nc1cccnc1
InChIKey: JGEMKKMKVJVVKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: DJMRKPUZZUDMFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: ZLXLUDPOWFEMCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3575 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: CKLPMHPQYVCYLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 277.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: KHZXHSDJSMNYBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Cc1ccncc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: ZKFSEJHRACMHEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 201.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.53, ALogP 3.63, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: DOQRWMBJOSFWPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 400.53, ALogP 4.7, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): O=C(Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1)Nc1ccccn1
InChIKey: VSCOHVYQNPSUGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: RNLGICBUTDKAAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIKey: NXQBRORDMXGPPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 401.51, ALogP 4.09, HBA 4, HBD 2, PSA 60.5, QED 0.65
Compound (SMILES): c1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: AMIUKHHHHJYBCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 266.39, ALogP 3.05, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(O)c1c(O)c(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YAIXTHNHNOAEEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 250.17, ALogP 0.84, HBA 5, HBD 3, PSA 133.53, QED 0.53
Compound (SMILES): O=C(O)c1c(O)c(=O)[nH]c2ccc(Cl)cc12
InChIKey: NLWWBNIJURAFFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.61, ALogP 1.59, HBA 3, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): O=C(O)c1c(O)c(=O)[nH]c2ccc(F)cc12
InChIKey: UKMVZIKQIGWLQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.16, ALogP 1.07, HBA 3, HBD 3, PSA 90.39, QED 0.67
Compound (SMILES): O=C(O)c1c(O)c(=O)[nH]c2c(F)cccc12
InChIKey: AIJDOVOXZNNLBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.16, ALogP 1.07, HBA 3, HBD 3, PSA 90.39, QED 0.67
Compound (SMILES): CCOC(=O)c1c(O)c(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: NZRUCPPOSIOHPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 278.22, ALogP 1.32, HBA 6, HBD 2, PSA 122.53, QED 0.5
Compound (SMILES): CCOC(=O)c1c(O)c(=O)[nH]c2ccc(Cl)cc12
InChIKey: OWDAQVRPXPZJEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.67, ALogP 2.06, HBA 4, HBD 2, PSA 79.39, QED 0.82
Compound (SMILES): CCOC(=O)c1c(O)c(=O)[nH]c2ccc(F)cc12
InChIKey: WFJPNILNZDJDIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.21, ALogP 1.55, HBA 4, HBD 2, PSA 79.39, QED 0.79
Compound (SMILES): CCOC(=O)c1c(O)c(=O)[nH]c2c(F)cccc12
InChIKey: ZLWHKMCFNASYTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.21, ALogP 1.55, HBA 4, HBD 2, PSA 79.39, QED 0.79
Compound (SMILES): CCOC(=O)c1c(O)c(=O)[nH]c2ccc(N)cc12
InChIKey: RMQJQGPAQZNJJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 0.99, HBA 5, HBD 3, PSA 105.41, QED 0.54
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccccc12
InChIKey: GKJSKQLCMNEMBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.3, ALogP 2.3, HBA 3, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccc(Cl)cc12
InChIKey: BDPUBWFUIFRYDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 346.75, ALogP 2.96, HBA 3, HBD 3, PSA 82.19, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccc(F)cc12
InChIKey: MUDNJWLVLHIHGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.29, ALogP 2.44, HBA 3, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2c(F)cccc12
InChIKey: TWDMWZGLWXJAOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 330.29, ALogP 2.44, HBA 3, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)c(=O)[nH]c3ccc(F)cc23)cc1
InChIKey: QZZKJLZVPXTPOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.33, ALogP 2.31, HBA 4, HBD 3, PSA 91.42, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)c(=O)[nH]c3c(F)cccc23)cc1
InChIKey: FTMIARBQYFAZBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 342.33, ALogP 2.31, HBA 4, HBD 3, PSA 91.42, QED 0.68
Compound (SMILES): CCCCCCNC(=O)c1c(O)c(=O)[nH]c2c(F)cccc12
InChIKey: YESVCTSTLOVSAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 306.34, ALogP 2.68, HBA 3, HBD 3, PSA 82.19, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DEFHOWIBQFXYEU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 2, PSA 44.73, QED 0.45
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WGOSTHMIZVBGPO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.56, ALogP 5.93, HBA 3, HBD 2, PSA 44.73, QED 0.44
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)no4)c3)c2cc1OC
InChIKey: QRTAGSYRJMSPHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.49, ALogP 5.37, HBA 8, HBD 2, PSA 120.63, QED 0.39
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c3)c2cc1OC
InChIKey: IFXAOWUQOMSUJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 462.51, ALogP 5.03, HBA 8, HBD 2, PSA 112.42, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)c2cc1OC
InChIKey: PKTRVWCEEGNMJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.54, ALogP 5.11, HBA 8, HBD 2, PSA 112.42, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C)on4)c3)c2cc1OC
InChIKey: SFVQKUIJLYJJCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.41, ALogP 4.38, HBA 8, HBD 2, PSA 120.63, QED 0.47
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)on4)c3)c2cc1OC
InChIKey: YYHBORBBLVUAAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.47, ALogP 5.19, HBA 8, HBD 2, PSA 120.63, QED 0.4