lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCC(c3ccc(F)cc3)c3ccc(F)cc3)CCN3CCOCC3)n2)cc1
InChIKey: HXZMWVYJORJWPK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 642.75, ALogP 4.52, HBA 8, HBD 2, PSA 130.75, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nsc(NC(=O)N(CCC(c3ccc(F)cc3)c3ccc(F)cc3)CCN3CCOCC3)n2)cc1
InChIKey: LJNBVCGYZCGUJY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 656.78, ALogP 5.24, HBA 8, HBD 2, PSA 116.76, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(-c3ccccc3)nn2)cc1Oc1ccccc1
InChIKey: BRPCMEPWYIXAFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged PDE4B1 (unknown origin) expressed in insect Sf9 cells using cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.52, ALogP 3.75, HBA 7, HBD 2, PSA 115.21, QED 0.41
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: MKBMFZOEUDKVGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.32, ALogP 3.97, HBA 3, HBD 3, PSA 87.98, QED 0.57
Compound (SMILES): Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(F)(F)F
InChIKey: DCRMRSLJFCGKKG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 452.29, ALogP 4.51, HBA 3, HBD 3, PSA 87.98, QED 0.5
Compound (SMILES): O=S(=O)(NC(Cc1c[nH]c2ccccc12)C(F)(F)F)c1c(Cl)cc(Cl)cc1Cl
InChIKey: XYFAXIKXGILQET-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.71, ALogP 5.58, HBA 2, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(F)(F)F)c(C)c1
InChIKey: RBUVZQPMAIWWCG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.46, ALogP 4.55, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: FGWOYLFOCSKTSC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.34, ALogP 4.36, HBA 3, HBD 3, PSA 87.98, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cccc(C)c23)C(F)(F)F)c(C)c1
InChIKey: OWWJZAKLVDXCMD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(F)(F)F)c(C)c1
InChIKey: UDQPQRQPOLSCKG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cc(C)ccc23)C(F)(F)F)c(C)c1
InChIKey: CVFDJBVNXZCLBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C)cccc23)C(F)(F)F)c(C)c1
InChIKey: HMYGXGUMESBWOB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cccc(C#N)c23)C(F)(F)F)c(C)c1
InChIKey: BSXOBLQQSALHLR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1
InChIKey: JKBQDIAWGDKQHW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1
InChIKey: FDMHMFIRHWCKNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cccc23)C(F)(F)F)c(C)c1
InChIKey: NHIKVVXPLBWTNX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cc(C)cc23)C(F)(F)F)c(C)c1
InChIKey: CEOIQIXVRWVLBN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.5, ALogP 4.73, HBA 3, HBD 2, PSA 85.75, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ccccc32)C(F)(F)F)c(C)c1
InChIKey: NXRVYSZNJVQSEI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1
InChIKey: DGELEWLFMTZTAW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.45, ALogP 3.87, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1
InChIKey: CPXLOFOGNURDFC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.47, ALogP 4.35, HBA 4, HBD 1, PSA 74.89, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3c(C#N)cccc32)C(F)(F)F)c(C)c1
InChIKey: DUZBBWARHFOMBJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 4.35, HBA 4, HBD 1, PSA 74.89, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: PVUYPBAPWIWFAJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.44, ALogP 3.93, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(COc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: IFNZOVIDIOXFMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: XZOCWBJVVFJEFU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 4.61, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CC[C@@H](Cn1ccc2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: RXEIQMFFHIVGLD-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.34, ALogP 4.29, HBA 4, HBD 2, PSA 77.12, QED 0.59
Compound (SMILES): CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: HHJSGMINRSKVLO-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.37, ALogP 4.6, HBA 4, HBD 2, PSA 77.12, QED 0.57
Compound (SMILES): CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: KLTYQAJNDLZNSD-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.35, ALogP 4.16, HBA 5, HBD 2, PSA 100.91, QED 0.57
Compound (SMILES): COC(=O)CCc1ccc(O)c(O)c1
InChIKey: NTULQOXXTCSEHM-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 196.2, ALogP 1.2, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CCOC(=O)CCc1ccc(O)c(O)c1
InChIKey: MHJZKZOOQLSKTN-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.23, ALogP 1.59, HBA 4, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1
InChIKey: XOXYHGOIRWABTC-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1OC
InChIKey: IVIHXSCDINRQJE-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 332.31, ALogP 2.69, HBA 7, HBD 1, PSA 87.36, QED 0.73
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1OC
InChIKey: YOESAHHPMBOZJU-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 318.28, ALogP 2.38, HBA 7, HBD 2, PSA 98.36, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1.Cl
InChIKey: OJYDTTFFDHJUIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 537.55, ALogP 5.33, HBA 7, HBD 2, PSA 106.73, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: VKRRGKOVGYHCBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 523.52, ALogP 5.02, HBA 7, HBD 2, PSA 106.73, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: UUDQJODJTHYBOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: GVVAOKGDOGVPSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 524.51, ALogP 4.41, HBA 8, HBD 2, PSA 119.62, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1
InChIKey: GLHCZNFHZBSVML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: JFRXDVGOZQPQTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.52, ALogP 3.75, HBA 9, HBD 2, PSA 124.55, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)nn1-c1ccccc1
InChIKey: MZTUKIVBKFNLSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.53, ALogP 4.62, HBA 8, HBD 2, PSA 115.44, QED 0.34
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1
InChIKey: KMSULJIFXXDZAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.53, ALogP 3.61, HBA 9, HBD 2, PSA 124.55, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)n(C)n1
InChIKey: QQRNMHAQOQJDCE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)OCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: UCSABLCUUXBNCX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 509.35, ALogP 6.15, HBA 5, HBD 2, PSA 105.59, QED 0.29
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: DQKKTKWQDFYPBA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: DEKAJKZBTSPPSU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.37, ALogP 5.37, HBA 4, HBD 2, PSA 96.36, QED 0.31
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(OCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: ZVMBMVWWCVFFCS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.9, ALogP 5.37, HBA 4, HBD 1, PSA 76.49, QED 0.37
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(OCCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: CBLRMZZMUYVXFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.93, ALogP 5.76, HBA 4, HBD 1, PSA 76.49, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIKey: PUEXEOLLMWCZSK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.46, ALogP 4.65, HBA 4, HBD 2, PSA 96.36, QED 0.44
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c2ccccc12
InChIKey: MSZLUFWXFPFMMY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 494.43, ALogP 5.24, HBA 5, HBD 2, PSA 105.59, QED 0.34
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIKey: GAEQJPJHECZHRW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.44, ALogP 4.22, HBA 5, HBD 2, PSA 120.15, QED 0.44
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc12
InChIKey: HPRQSGVOCWVPDG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.43, ALogP 4.25, HBA 6, HBD 2, PSA 139.5, QED 0.24
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIKey: KOUCLTRRCYOAMK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.5, ALogP 4.41, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc12
InChIKey: AHQUTLSTXAUDDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.53, ALogP 6.01, HBA 4, HBD 2, PSA 96.36, QED 0.27
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)c2ccccc12
InChIKey: GPNIPRWDFASVEP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.53, ALogP 6.14, HBA 5, HBD 2, PSA 105.59, QED 0.25
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: VWQRLVYVNCTXBW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.35, ALogP 5.58, HBA 4, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: CNAJRELHCIKPPZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.33, ALogP 6.04, HBA 4, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CC3CCCCC3)cc2)c2ccccc12
InChIKey: DEASDPOUKDUMLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.5, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.51
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)c2ccccc12
InChIKey: CJSTWECPNQBOGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 482.58, ALogP 5.64, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)C3CCOCC3)cc2)c2ccccc12
InChIKey: AQVQHJCNMSBQON-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.45, ALogP 3.46, HBA 5, HBD 2, PSA 105.59, QED 0.59
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)c2ccccc12
InChIKey: VFRWDFKXJUFVQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.49, ALogP 5.5, HBA 4, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c2ccccc12
InChIKey: RHJYFBMNNRRKDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.45, ALogP 5.09, HBA 5, HBD 2, PSA 109.5, QED 0.35
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccn3)cc2)c2ccccc12
InChIKey: ZHCULRXYKFYAPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 transfected in CHO cells by liquid scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.42, ALogP 3.74, HBA 5, HBD 2, PSA 109.25, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccnn3)cc2)c2ccccc12
InChIKey: BIIVYPLTYWATMS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.41, ALogP 3.14, HBA 6, HBD 2, PSA 122.14, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cscn3)cc2)c2ccccc12
InChIKey: ARHSQYCGAQRIMP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.45, ALogP 3.8, HBA 6, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)C3CC3)cc2)c2ccccc12
InChIKey: HVLWBXCBLPJHLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 transfected in CHO cells by liquid scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.4, ALogP 3.44, HBA 4, HBD 2, PSA 96.36, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(N2CCOCC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: YRZPEINIRHVBPS-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.65, ALogP 1.3, HBA 10, HBD 3, PSA 146.22, QED 0.46
Compound (SMILES): CCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FWSIMUXTYLCNLB-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.64, ALogP 2.29, HBA 9, HBD 4, PSA 145.78, QED 0.39
Compound (SMILES): CCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HSKPWLBWANOLQJ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 546.69, ALogP 3.07, HBA 9, HBD 4, PSA 145.78, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCC2CC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: JMWVQYVMGWIDOO-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 544.68, ALogP 2.68, HBA 9, HBD 4, PSA 145.78, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: WHWWZWPSOQJMQR-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 586.64, ALogP 3.22, HBA 9, HBD 4, PSA 145.78, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCO)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: KSWWEWKERJBYBF-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 534.64, ALogP 1.26, HBA 10, HBD 5, PSA 166.01, QED 0.28
Compound (SMILES): CC(C)Nc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: RIDPOYWCOSZKLX-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.64, ALogP 2.29, HBA 9, HBD 4, PSA 145.78, QED 0.41
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCCCC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: NVGYLVRTAGAASJ-AQYVVDRMSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 558.71, ALogP 3.21, HBA 9, HBD 4, PSA 145.78, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCOCC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: QEGOHWRXPWNJLM-XGAFWQRZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 560.68, ALogP 2.06, HBA 10, HBD 4, PSA 155.01, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCc2ccc(F)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: KNJWVKYCJCNLTC-AFARHQOCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.67, ALogP 3.22, HBA 9, HBD 4, PSA 145.78, QED 0.3
Compound (SMILES): CN(C)c1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KLCLEAVDENJUGH-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.61, ALogP 1.53, HBA 9, HBD 3, PSA 136.99, QED 0.51
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: IJBQYPBBOUFSEN-WGSAOQKQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.68, ALogP 2.64, HBA 9, HBD 4, PSA 151.57, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCCCC2)n1
InChIKey: ZQOUBHKEPWWNKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.67, ALogP 3.71, HBA 8, HBD 3, PSA 125.55, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NCC2CCNCC2)n1
InChIKey: CSTHTXUPJYUFSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.68, ALogP 2.37, HBA 9, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC[C@@H]2CCCNC2)n1
InChIKey: JGSVNIPAOGOWTI-LJQANCHMSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.68, ALogP 2.37, HBA 9, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCNCC2)n1
InChIKey: GSYCGAZRNZUCGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.66, ALogP 2.13, HBA 9, HBD 4, PSA 137.58, QED 0.35
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@@H]2CCNC2)n1
InChIKey: PUVADVGBMMQLRI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 503.63, ALogP 1.74, HBA 9, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CCNC2)n1
InChIKey: PUVADVGBMMQLRI-SFHVURJKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.63, ALogP 1.74, HBA 9, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NCc2ccncc2)n1
InChIKey: IFGAKKDJKVVCHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 525.64, ALogP 2.97, HBA 9, HBD 3, PSA 138.44, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCOCC2)n1
InChIKey: PGCRMYCYVMGKSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.64, ALogP 2.55, HBA 9, HBD 3, PSA 134.78, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N2CCOCC2)n1
InChIKey: HYJQBVXSXMOCKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.61, ALogP 1.8, HBA 9, HBD 2, PSA 125.99, QED 0.49
Compound (SMILES): Nc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NQSZPRKIVXBBNI-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.56, ALogP 1.05, HBA 9, HBD 4, PSA 159.77, QED 0.48
Compound (SMILES): CNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XCVFEECOCBFREB-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.59, ALogP 1.51, HBA 9, HBD 4, PSA 145.78, QED 0.45
Compound (SMILES): CCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WCBFHMOPYCFZQV-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 504.61, ALogP 1.9, HBA 9, HBD 4, PSA 145.78, QED 0.42
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(c3ncccn3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DKLRVMHGCQHXBG-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 468.61, ALogP 2.59, HBA 9, HBD 4, PSA 128.19, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CVMMQZHPZPFORW-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.52, ALogP 2.31, HBA 7, HBD 4, PSA 108.4, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SNVCEXDNQHFYRY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.41, ALogP 3.04, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FSIJQAUDQCEFDD-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 2.43, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(c1ccc(-c2ccncc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ISLVRGMQWAJELQ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 2.43, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HDJSUBNKGUGSKD-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 1.55, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DMRLWLJYFOZVKC-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.41, ALogP 1.89, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): O=c1c(-c2ccccc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: MGQATKFFMYTJKY-GXTWGEPZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 2.22, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: GOYASQWDLRLAPK-WCQYABFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85