lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccnc2c1nc(CCn1c(=O)n(C)c3nccnc31)n2-c1ccccc1
InChIKey: KDNTXPYKAVUAQU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.43, ALogP 2.12, HBA 9, HBD 0, PSA 92.65, QED 0.45
Compound (SMILES): COc1ccnc2c1nc(CCn1c(=O)n(C)c3c(C)ccnc31)n2-c1ccccc1
InChIKey: KNZNKADWHLAWOE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.47, ALogP 3.03, HBA 8, HBD 0, PSA 79.76, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(CCc3nc(C)c4ccccn34)nc2c1
InChIKey: VJERNBDIQMOLMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.37, ALogP 3.31, HBA 4, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C(F)(F)F)c5)cn3)[C@H]12)COC(=O)N4
InChIKey: ROSCJZYKVKIOKB-DAMDKYIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.56, ALogP 5.87, HBA 5, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4
InChIKey: XPKRXVRSUORGCI-DAMDKYIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 476.55, ALogP 4.99, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccc5C#N)cn3)[C@H]12)COC(=O)N4
InChIKey: UHOGYWJOXBPKJM-MKLFBUJXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 483.57, ALogP 4.73, HBA 6, HBD 1, PSA 101.31, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C#N)c5)cn3)[C@H]12)COC(=O)N4
InChIKey: NYABWWWXVURXHW-UHUNTMSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.57, ALogP 4.73, HBA 6, HBD 1, PSA 101.31, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C(F)(F)F)c5)cn3)[C@H]12)COC(=O)N4
InChIKey: ROSCJZYKVKIOKB-RSIZQHASSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.56, ALogP 5.87, HBA 5, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4
InChIKey: XPKRXVRSUORGCI-RSIZQHASSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.55, ALogP 4.99, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccc5C#N)cn3)[C@H]12)COC(=O)N4
InChIKey: UHOGYWJOXBPKJM-LDXBESLCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.57, ALogP 4.73, HBA 6, HBD 1, PSA 101.31, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C#N)c5)cn3)[C@H]12)COC(=O)N4
InChIKey: NYABWWWXVURXHW-QGKHSLOOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 483.57, ALogP 4.73, HBA 6, HBD 1, PSA 101.31, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccc5F)cn3)[C@H]12)COC(=O)N4
InChIKey: KYPLUHJZFNWWGR-KZBGIRCDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.55, ALogP 4.99, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5ccccn5)cn3)[C@H]12)COC(=O)N4
InChIKey: JFKXIOUYXPTWBQ-DZHGCLQBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 459.55, ALogP 4.25, HBA 6, HBD 1, PSA 90.41, QED 0.69
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C(F)(F)F)c5)cn3)[C@H]12)CNC(=O)O4
InChIKey: PGSCOCNPCZRTMR-RSIZQHASSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 526.56, ALogP 5.87, HBA 5, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(C(F)(F)F)c5)cn3)[C@H]12)CNC(=O)O4
InChIKey: PGSCOCNPCZRTMR-DAMDKYIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 526.56, ALogP 5.87, HBA 5, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: YOTYTBNHWCLYIW-BRMBYNPVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 722.73, ALogP 6.72, HBA 7, HBD 0, PSA 84.44, QED 0.16
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): CN(C)CCC(c1cccc(Cl)c1)c1ccccn1
InChIKey: GICAXSWXDGMXAH-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocytes plasma membrane assessed as reduction of [3H]-chloroquine transportation after 1 to 2 hrs
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CN(C)CCCC(c1cccc(Cl)c1)c1ccccn1
InChIKey: PSTSHDKJDQIGBT-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocytes plasma membrane assessed as reduction of [3H]-chloroquine transportation after 1 to 2 hrs
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.82, ALogP 4.21, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1
InChIKey: CYQGDLYBYHOZHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by HDAC-Glo assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.51, ALogP 4.94, HBA 4, HBD 2, PSA 41.99, QED 0.53
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2cccc(F)c2)cs1
InChIKey: TVXVOHRQICAMJZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by HDAC-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.47, ALogP 4.77, HBA 4, HBD 2, PSA 41.99, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1F
InChIKey: SFUUBNUWRJHSLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by HDAC-Glo assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.5, ALogP 5.08, HBA 4, HBD 2, PSA 41.99, QED 0.51
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: NLBKEJAOECVNFC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by HDAC-Glo assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.47, ALogP 4.77, HBA 4, HBD 2, PSA 41.99, QED 0.54
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: IEKZIHNUIYVYMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.44, ALogP 5.22, HBA 3, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2cc(-c3cccc4[nH]nc(N)c34)ccc12
InChIKey: FPXPJHMSEUPTSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.46, ALogP 5.53, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c1
InChIKey: OOJAUWGTLQWVOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 392.46, ALogP 5.53, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)cc1
InChIKey: BMVVDRAHYJJNBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.46, ALogP 5.53, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c1
InChIKey: WPVPVCZYFQZIDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.49, ALogP 5.78, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4c3)c12
InChIKey: YBNCMEUCGIRINC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 446.43, ALogP 6.24, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): Cc1ccc(F)c(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c1
InChIKey: QZSMZCSEBFUSRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c(F)c1
InChIKey: SGIYXSFINJQNOJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)cc1F
InChIKey: UADBTKFTIIWITA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccccc5F)cccc4c3)c12
InChIKey: QYPLQTZNJKBXDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 396.43, ALogP 5.36, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(F)c5)cccc4c3)c12
InChIKey: JXQVTLJUJFCATC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.43, ALogP 5.36, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5)cccc4c3)c12
InChIKey: DFFVSHBAWLUQGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 396.43, ALogP 5.36, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5F)cccc4c3)c12
InChIKey: FIYBQKQWLORIEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.42, ALogP 5.5, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cc(F)cc(F)c5)cccc4c3)c12
InChIKey: HQOROPSXXJHJSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.42, ALogP 5.5, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(Cl)c5)cccc4c3)c12
InChIKey: FIUIHPKEHCEBHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.88, ALogP 5.87, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(Br)c5)cccc4c3)c12
InChIKey: XUVTXNDPGUFRGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.33, ALogP 5.98, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cc(Cl)cc(Cl)c5)cccc4c3)c12
InChIKey: WCNRRBQIGRNBJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 447.33, ALogP 6.52, HBA 3, HBD 3, PSA 83.8, QED 0.29
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cc(Br)cc(Br)c5)cccc4c3)c12
InChIKey: KDIKNVYPZCVDTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 536.23, ALogP 6.74, HBA 3, HBD 3, PSA 83.8, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)no1
InChIKey: ZOAWLPYNVYSMPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 383.41, ALogP 4.51, HBA 5, HBD 3, PSA 109.83, QED 0.42
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccnc5)cccc4c3)c12
InChIKey: KVERPNKQBHWWHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.42, ALogP 4.61, HBA 4, HBD 3, PSA 96.69, QED 0.43
Compound (SMILES): CCNC(=O)c1cccc2cc(-c3cccc4[nH]nc(N)c34)ccc12
InChIKey: NLNWDQZXNMUIRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.39, ALogP 3.72, HBA 3, HBD 3, PSA 83.8, QED 0.54
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)NC5CC5)cccc4c3)c12
InChIKey: QXOCJYVEXQVZSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 342.4, ALogP 3.86, HBA 3, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): Nc1nccc2occ(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: RZZXCPQJUTYHOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.42, ALogP 5.48, HBA 4, HBD 2, PSA 81.15, QED 0.43
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: ACOJPXLWKMOTHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.49, ALogP 5.95, HBA 4, HBD 2, PSA 68.01, QED 0.4
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)c12
InChIKey: DZTDIEVKRWPYNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.43, ALogP 4.24, HBA 4, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): Cc1cc(O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: ZMQYZNBTAUBAKE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.25, ALogP 2.32, HBA 6, HBD 1, PSA 93.56, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(Cc2c(Cc3ccc(OC)c(OC)c3)nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2C)cc1
InChIKey: BOQHMDZKZCCXDM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein in human MDA435/LCC6MDR cells assessed as concentration required to reduce taxol IC50 by half after 5 days by MTS assay
Measurement: EC50 = 212.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 602.73, ALogP 5.74, HBA 9, HBD 1, PSA 96.31, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(Cc2c(Cc3ccc(OC)c(OC)c3)nc(N(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)cc1
InChIKey: FVYUIGDNXGJUGZ-SKWBHROBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein in human MDA435/LCC6MDR cells assessed as concentration required to reduce taxol IC50 by half after 5 days by MTS assay
Measurement: EC50 = 210.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 848.99, ALogP 7.8, HBA 13, HBD 0, PSA 132.28, QED 0.07
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O
InChIKey: HNYOSXJYDRLFAL-SEYXRHQNSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase by 1H/13C-HSQC 2D NMR spectroscopy
Measurement: Kd = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 427.42, ALogP 1.86, HBA 8, HBD 2, PSA 134.54, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1
InChIKey: FNIOXOFORLIYQS-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.68, ALogP 3.47, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1
InChIKey: FNIOXOFORLIYQS-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 491.68, ALogP 3.47, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): C[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-UYAOXDASSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C[C@@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-QUCCMNQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C[C@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-AZUAARDMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C[C@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-ICSRJNTNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): Cc1ccc(C[C@H](CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BYFLNNAMRBCAOL-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 519.73, ALogP 4.09, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): Cc1ccc(CC(CNC(=S)NC(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(CC(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-PSDZMVHGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(C[C@H](CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-IFMALSPDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-IRLDBZIGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIKey: LRMVHBKSTFKTLA-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.79, ALogP 4.77, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): CC(NC(=S)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-PSDZMVHGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-IFMALSPDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-IRLDBZIGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)N[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FLZIMWQQPVNOQB-DYESRHJHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491.68, ALogP 3.78, HBA 5, HBD 3, PSA 96.53, QED 0.36
Compound (SMILES): C[C@@H](NC(=S)N[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FLZIMWQQPVNOQB-UTKZUKDTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.68, ALogP 3.78, HBA 5, HBD 3, PSA 96.53, QED 0.36
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccccc3)cc12
InChIKey: JWYKIBUUCORMDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 430.49, ALogP 3.17, HBA 6, HBD 1, PSA 99.46, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccccc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: DGKIZEFUZLOZHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 4.52, HBA 4, HBD 0, PSA 39.3, QED 0.47
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: XGVWMRQNKQBTJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.4, ALogP 3.92, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3cccc(F)c3)cc12
InChIKey: RWMYZHJFCCCTJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 3.31, HBA 6, HBD 1, PSA 99.46, QED 0.46
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(F)c3)cc12
InChIKey: CUCDJEVVTQFIJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 370.39, ALogP 4.05, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccc(S(N)(=O)=O)c5)cc4n3n2)c1
InChIKey: PFSOOGFHQCJAQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 460.52, ALogP 3.18, HBA 7, HBD 1, PSA 108.69, QED 0.44
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5ccccc5)cc4n3n2)c1
InChIKey: IIONECRBANEPBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 4.53, HBA 5, HBD 0, PSA 48.53, QED 0.46
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccnc5)cc4n3n2)c1
InChIKey: LRTXEOPMFIMVAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.42, ALogP 3.92, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(C)cc4n3n2)c1
InChIKey: PXLFNNMBCUKKED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.17, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccnc5)cc4n3n2)c1
InChIKey: FCRIVGSDJJARHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 366.42, ALogP 4.22, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Cl)c3)cc12
InChIKey: UZNSXNUHOXQPFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 386.84, ALogP 4.57, HBA 5, HBD 0, PSA 52.19, QED 0.45
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Br)c3)cc12
InChIKey: JWTPTLLLRLAKDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.29, ALogP 4.68, HBA 5, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(F)cc3)cc12
InChIKey: UZYIZTJCLHAUKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.48, ALogP 3.31, HBA 6, HBD 1, PSA 99.46, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5ccc(F)cc5)nn4c3c2)cc1
InChIKey: LDUAWVNHJVSORW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.67, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccc(F)cc3)cc12
InChIKey: VHZKCRBSOMZQSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.39, ALogP 4.05, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cc1ccc2c(=O)n(C)c3cc(-c4ccc(F)cc4)nn3c2c1
InChIKey: ZCWVETYKZUMDEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.33, ALogP 3.3, HBA 4, HBD 0, PSA 39.3, QED 0.54
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: ITCWGWPKAQLPEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 464.93, ALogP 3.82, HBA 6, HBD 1, PSA 99.46, QED 0.44
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: NYEAFJGTAHWQKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.84, ALogP 4.57, HBA 5, HBD 0, PSA 52.19, QED 0.45
Compound (SMILES): CC(=O)n1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: LRNOZFWNJPQHLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 4.04, HBA 6, HBD 0, PSA 69.26, QED 0.46
Compound (SMILES): O=c1c2ccc(-c3cccnc3)cc2n2nc(-c3ccccc3)cc2n1CCO
InChIKey: KSNWGOKZUICFQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.42, ALogP 3.37, HBA 6, HBD 1, PSA 72.42, QED 0.52
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccncc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: GPYVWHDCXSHYNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 352.4, ALogP 3.92, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3cncnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: KDSQZTJITSCKHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.39, ALogP 3.31, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccc4cn[nH]c4c3)cc2n2nc(-c3ccccc3)cc12
InChIKey: QHONKXLBFJJVRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of rat mGlu2 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC76 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 4.4, HBA 5, HBD 1, PSA 67.98, QED 0.48